np_id pref_name iupac_name chembl_id pubchem_cid MW LogS LogD LogP nHA nHD TPSA nRot nRing InChI InChIKey SMILES 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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-] 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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-] 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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-] 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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-] 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 NPC17525 4,4'-Dihydroxychalcone (E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one CHEMBL145927 5467477 240.08 -3.132 2.742 2.753 3.0 2.0 57.53 3.0 2.0 InChI=1S/C15H12O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,16-17H/b10-3+ FZQLEXXZAVVCCA-XCVCLJGOSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O NPC175342 Hexanoate hexanoic acid CHEMBL14184 8892 116.08 -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) FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(=O)O NPC175899 SATMZMMKDDTOSQ-UHFFFAOYSA-N n.a. n.a. n.a. 198.08 -3.21 1.452 1.533 3.0 2.0 48.65 0.0 3.0 InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 SATMZMMKDDTOSQ-UHFFFAOYSA-N Cc1c2c(ccn1)c1ccc(cc1[nH]2)O NPC175943 6,8-Dihydroxy-3-Methylisocoumarin 6,8-dihydroxy-3-methylisochromen-1-one CHEMBL559789 5280627 192.04 -2.381 1.713 1.649 4.0 2.0 70.67 0.0 2.0 InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3 OHHKDUWFPNAEHQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)cc(oc2=O)C NPC176284 AVJZNOIWPGXYKM-LXFCCGDJSA-N n.a. n.a. 165003 459.29 -3.346 4.383 4.97 5.0 2.0 49.52 5.0 6.0 InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1 AVJZNOIWPGXYKM-LXFCCGDJSA-N CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]1c2c(CCN1)c1ccccc1[nH]2)OC)OC NPC176665 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3,8-Dimethoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one CHEMBL162550 5748553 346.07 -3.873 2.356 2.387 8.0 4.0 129.59 3.0 3.0 InChI=1S/C17H14O8/c1-23-15-11(21)6-10(20)12-13(22)17(24-2)14(25-16(12)15)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 RRYQDECFPVYHLR-UHFFFAOYSA-N COc1c(cc(c2c(=O)c(c(c3ccc(c(c3)O)O)oc12)OC)O)O NPC176740 Rutin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(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 CHEMBL226335 5280805 610.15 -3.742 -0.21 -0.038 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-NVPNHPEKSA-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 NPC176775 Gardenin B 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL226512 96539 358.11 -4.436 2.776 3.372 7.0 1.0 87.36 5.0 3.0 InChI=1S/C19H18O7/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/h5-9,21H,1-4H3 LXEVSYZNYDZSOB-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC NPC176814 Arctigenin (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one CHEMBL435734 64981 372.16 -4.43 3.105 2.943 6.0 1.0 74.22 7.0 3.0 InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 NQWVSMVXKMHKTF-JKSUJKDBSA-N COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc1OC NPC176949 Adenanthin n.a. CHEMBL513653 15011073 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-FYHXSELJSA-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]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C NPC177281 (10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl) 3-Methylbutanoate (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate CHEMBL1302867 2841560 388.15 -3.85 3.152 3.657 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 ALKTVPFKDYZFGA-UHFFFAOYSA-N CC(C)CC(=O)OC1C(c2c(ccc3ccc(=O)oc23)OC1(C)C)OC(=O)C NPC177470 Beta-Sesquiphellandrene (3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene CHEMBL469718 11106487 204.19 -5.437 4.883 5.783 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+/m1/s1 PHWISBHSBNDZDX-CABCVRRESA-N C[C@@H]([C@@H]1CCC(=C)C=C1)CCC=C(C)C NPC177476 Austrobailignan 1 (5R,5aR,8aR)-5-(7-methoxy-1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL509850 325700 382.11 -4.661 2.805 3.2 7.0 0.0 72.45 2.0 6.0 InChI=1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1 GROYKMASYUMFER-RQUSPXKASA-N COc1cc(cc2c1OCO2)[C@@H]1c2cc3c(cc2C[C@H]2COC(=O)[C@H]12)OCO3 NPC177480 OFLCPNIRDVOOEZ-WZONZLPQSA-N n.a. CHEMBL419669 155725 426.13 -4.247 3.699 3.971 8.0 2.0 103.68 2.0 5.0 InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1 OFLCPNIRDVOOEZ-WZONZLPQSA-N COc1cc2OC[C@@H]3[C@@](c2cc1OC)(O)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C NPC177940 KAPQKCUDPVRZEX-ZGIPRAPUSA-N n.a. CHEMBL450532 25016917 578.25 -4.395 3.053 4.12 9.0 2.0 128.59 9.0 5.0 InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1 KAPQKCUDPVRZEX-ZGIPRAPUSA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 NPC17810 Beta Carotene 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene CHEMBL1293 5280489 536.44 -5.026 5.523 7.687 0.0 0.0 0.0 10.0 2.0 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-JLTXGRSLSA-N 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/C1=C(C)CCCC1(C)C)\C NPC178129 Tournefolic Acid B Ethyl Ester ethyl (E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoate CHEMBL515985 10042848 340.09 -3.659 3.66 3.969 6.0 3.0 96.22 4.0 3.0 InChI=1S/C19H16O6/c1-2-24-18(23)8-5-11-4-7-14(20)19-13(11)6-3-12-9-15(21)16(22)10-17(12)25-19/h3-10,20-22H,2H2,1H3/b8-5+ WIXDFLWXLUYIGH-VMPITWQZSA-N CCOC(=O)/C=C/c1ccc(c2c1C=Cc1c(O2)cc(c(c1)O)O)O NPC178134 Ellagic Acid n.a. CHEMBL6246 5281855 302.01 -4.666 0.794 1.117 8.0 4.0 141.34 0.0 4.0 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O NPC178202 Moracin N 5-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol CHEMBL465881 641376 310.12 -3.496 3.515 5.083 4.0 3.0 73.83 3.0 3.0 InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3 WBSCSIABHGPAMC-UHFFFAOYSA-N CC(=CCc1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C NPC178290 Futoenone n.a. CHEMBL295191 9819306 340.13 -4.79 2.967 3.279 5.0 0.0 53.99 2.0 5.0 InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1 SXHVHWXETMBKPP-KXXATPMCSA-N COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1ccc2c(c1)OCO2 NPC178383 Betulin (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-ol CHEMBL23236 72326 442.38 -5.452 5.248 5.826 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-ROUWMTJPSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C NPC17848 Candidin 5-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-h]chromen-4-one CHEMBL454843 10958572 334.12 -5.75 4.129 5.097 4.0 0.0 48.67 2.0 4.0 InChI=1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3 DPAGRPSAFDXQDN-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)c1ccccc1 NPC178676 Helenine (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one CHEMBL136356 72724 232.15 -4.408 2.403 3.306 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/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1 PXOYOCNNSUAQNS-AGNJHWRGSA-N C[C@H]1CCC[C@]2(C)C[C@@H]3[C@H](C=C12)C(=C)C(=O)O3 NPC17884 Garcilivin A 3-[(E)-2-[(1S,2S)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one CHEMBL454538 10348920 620.17 -3.974 2.695 6.464 10.0 6.0 181.8 3.0 7.0 InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m1/s1 XYRCPMXSIHHGSO-OOJAHBNDSA-N CC1=C[C@H](c2cc(c3c(=O)c4cccc(c4oc3c2O)O)O)[C@@](C)(CC1)/C=C/c1cc(c2c(=O)c3cccc(c3oc2c1O)O)O NPC178902 Gnf-Pf-5230 N-[2-(4-hydroxyphenyl)ethyl]acetamide CHEMBL152117 121051 179.09 -1.409 0.852 0.47 3.0 2.0 49.33 4.0 1.0 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) ATDWJOOPFDQZNK-UHFFFAOYSA-N Oc1ccc(cc1)CCN=C(O)C NPC17896 3-O-Beta-D-Quinovopyranosylstrophanthidin (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,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]phenanthrene-10-carbaldehyde CHEMBL249260 44445805 550.28 -3.101 0.764 1.227 10.0 6.0 170.05 4.0 6.0 InChI=1S/C29H42O10/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/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27+,28+,29+/m1/s1 HULMNSIAKWANQO-IPCPLCPTSA-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)O)O)O NPC179198 Icariside Ii 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL497293 44587252 514.18 -3.653 2.846 3.87 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+/m1/s1 NGMYNFJANBHLKA-XAPMVYOVSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O NPC179261 (14Beta-Hydroxybufa-4,20,22-Trienolide-3Beta-O-{Alpha-L-Rhamnopyranosyl-[(1->4)-Beta-D-Glucopyranosyl]-(1->3)-Alpha-L-Rhamnopyranoside}) 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one CHEMBL2375662 202218 838.4 -3.626 0.319 1.4 17.0 9.0 267.66 8.0 8.0 InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-14,16H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-/m0/s1 VZARJLMRDRMOAU-FYEZBVCASA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1[C@H]([C@@H](O[C@@H](C)[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(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)c1ccc(=O)oc1)O)O)O)O NPC179271 Quercetin Dihydrate 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate CHEMBL1173475 16212154 302.04 -3.671 1.767 2.155 7.0 5.0 131.36 1.0 3.0 InChI=1S/C15H10O7.H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h1-5,16-19,21H;1H2 OKXFBEYCJRMINR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O NPC17938 UEHIWILSQZCXQY-LWKKLXHHSA-N n.a. CHEMBL3810102 70698151 578.25 -4.705 3.353 3.456 9.0 1.0 133.27 6.0 8.0 InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1 UEHIWILSQZCXQY-LWKKLXHHSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@H]1COC(=O)C)CO)[C@@H]1[C@H]2C1)C)/C NPC179464 Sphondin 6-methoxyfuro[2,3-h]chromen-2-one CHEMBL1452868 108104 216.04 -3.557 2.324 1.971 4.0 0.0 52.58 1.0 3.0 InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 DLCJNIBLOSKIQW-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c2ccoc12 NPC179704 Dihydrochelerythrine 1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine CHEMBL400359 485077 349.13 -7.066 3.73 4.971 5.0 0.0 40.16 2.0 5.0 InChI=1S/C21H19NO4/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/h4-9H,10-11H2,1-3H3 ALZAZMCIBRHMFF-UHFFFAOYSA-N COc1c(OC)ccc2c1CN(C)c1c2ccc2c1cc1OCOc1c2 NPC179787 Harman 1-methyl-9H-pyrido[3,4-b]indole CHEMBL12014 5281404 182.08 -2.545 2.722 2.788 2.0 1.0 28.68 0.0 3.0 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 PSFDQSOCUJVVGF-UHFFFAOYSA-N Cc1c2c(ccn1)c1ccccc1[nH]2 NPC179891 ZNSZMBGAKDLHFK-AWOIRFTESA-N n.a. CHEMBL485848 44575955 502.33 -4.113 4.729 5.866 6.0 3.0 104.06 11.0 4.0 InChI=1S/C30H46O6/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/h15-16,19,21-22,24-26,32-33,35H,6-14,17H2,1-5H3/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1 ZNSZMBGAKDLHFK-AWOIRFTESA-N CCCCCCCCCC(=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 NPC179950 Isoquercetin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL250450 5280804 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/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-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 NPC180006 Auraptene 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one CHEMBL307341 1550607 298.16 -5.75 4.217 5.18 3.0 0.0 39.44 6.0 2.0 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ RSDDHGSKLOSQFK-RVDMUPIBSA-N CC(=CCC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)C NPC180079 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5R,6R)-5-Hydroxy-4-Methoxy-6-Methyloxan-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)-5-hydroxy-4-methoxy-6-methyloxan-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 CHEMBL1075788 441853 548.3 -3.618 1.806 2.114 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-ZNDDOCHDSA-N CO[C@H]1C[C@H](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)O[C@@H]([C@H]1O)C NPC180340 Dehydrodeguelin n.a. CHEMBL465673 3083803 392.13 -5.227 3.414 3.966 6.0 0.0 67.13 2.0 5.0 InChI=1S/C23H20O6/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/h5-10H,11H2,1-4H3 NGQVFILFHVPLFE-UHFFFAOYSA-N COc1cc2c(cc1OC)OCc1c2c(=O)c2c(o1)c1C=CC(Oc1cc2)(C)C NPC180504 A-443654 (2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine CHEMBL379300 10172943 397.19 -4.104 3.722 4.352 6.0 4.0 92.61 6.0 5.0 InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 YWTBGJGMTBHQTM-IBGZPJMESA-N Cc1c2cc(ccc2n[nH]1)c1cc(cnc1)OC[C@H](Cc1c[nH]c2ccccc12)N NPC180508 Pterostilbene 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol CHEMBL83527 5281727 256.11 -4.012 3.798 3.831 3.0 1.0 38.69 4.0 2.0 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ VLEUZFDZJKSGMX-ONEGZZNKSA-N COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC NPC180534 Undecylenic Acid undec-10-enoic acid CHEMBL1276010 5634 184.15 -3.135 2.222 3.834 2.0 1.0 37.3 9.0 0.0 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) FRPZMMHWLSIFAZ-UHFFFAOYSA-N C=CCCCCCCCCC(=O)O NPC180550 Spinasaponin A Methyl Ester (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(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 CHEMBL1288830 52944511 808.46 -4.006 3.609 3.961 14.0 7.0 221.9 8.0 7.0 InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,35-,36+,40-,41+,42+,43-/m0/s1 LZWQMJKDWBMYDJ-XOAGVMATSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)OC)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 NPC180586 Dehydromethoxygaertneroside methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-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 CHEMBL446254 11203960 576.15 -2.626 -0.03 0.618 14.0 5.0 207.74 8.0 5.0 InChI=1S/C27H28O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-18,20-22,25-26,28-29,31-33H,9H2,1-2H3/t12-,17-,18-,20-,21+,22-,25+,26+,27-/m1/s1 RIDIXCFHWOHPTF-SPJPOALZSA-N COc1cc(ccc1O)C(=O)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 NPC180849 Glaucocalyxin A n.a. CHEMBL549359 10471963 332.2 -3.461 1.03 1.395 4.0 2.0 74.6 0.0 4.0 InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1 UCDVIBNDYLUWFP-MJTHGBBVSA-N C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O NPC180968 RAZOKRUZEQERLH-UHFFFAOYSA-N n.a. n.a. 10321 168.06 -3.889 2.967 3.129 1.0 0.0 17.07 1.0 1.0 InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3 RAZOKRUZEQERLH-UHFFFAOYSA-N CC#CC#CC(=O)c1ccccc1 NPC181390 2-Methyl-1,1-Dioxo-1,2-Benzothiazol-3-One 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one CHEMBL131790 27290 197.01 -2.049 0.187 0.918 4.0 0.0 54.45 0.0 2.0 InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3 DDIIAJRLFATEEE-UHFFFAOYSA-N CN1C(=O)c2ccccc2S1(=O)=O NPC181464 Taiwanin C 5-(1,3-benzodioxol-5-yl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL65755 363127 348.06 -7.015 3.207 4.306 6.0 0.0 63.22 1.0 6.0 InChI=1S/C20H12O6/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/h1-6H,7-9H2 YMGOOHXUOWZQOE-UHFFFAOYSA-N c1cc2c(cc1c1c3cc4c(cc3cc3COC(=O)c13)OCO4)OCO2 NPC181465 Nicotifloroside 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(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 CHEMBL498879 5318767 594.16 -3.844 -0.119 0.2 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-QHWHWDPRSA-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 NPC181516 Cetyl Alcohol hexadecan-1-ol CHEMBL706 2682 242.26 -6.475 3.956 6.773 1.0 1.0 20.23 14.0 0.0 InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 BXWNKGSJHAJOGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCO NPC181594 Kamebanin n.a. CHEMBL472437 12004580 334.21 -3.578 1.786 1.894 4.0 3.0 77.76 0.0 4.0 InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1 VSDVMWBRICFVRW-BIGDWJEQSA-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)CC[C@@H]4O NPC181616 5-Hydroxy-2-Methylchromone-7-O-Rutinoside 5,6-dihydroxy-2-methyl-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 CHEMBL562227 44139363 516.15 -1.535 -0.636 -0.608 14.0 8.0 228.97 5.0 4.0 InChI=1S/C22H28O14/c1-6-3-8(23)12-9(33-6)4-10(14(25)16(12)27)35-22-20(31)18(29)15(26)11(36-22)5-32-21-19(30)17(28)13(24)7(2)34-21/h3-4,7,11,13,15,17-22,24-31H,5H2,1-2H3/t7-,11+,13-,15+,17+,18-,19+,20+,21+,22+/m0/s1 JYIVYVFUUKYCSU-GCCWPOOFSA-N Cc1cc(=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](C)O3)O)O)O)O2)O)O)O)o1 NPC181653 Lycorine n.a. CHEMBL400092 72378 287.12 -1.7 1.233 1.077 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-DANNLKNASA-N C1CN2Cc3cc4c(cc3[C@H]3[C@H]2C1=C[C@@H]([C@H]3O)O)OCO4 NPC181786 Phenylmethylsulfonylfluoride phenylmethanesulfonyl fluoride CHEMBL190503 4784 174.02 -2.006 1.326 1.708 2.0 0.0 34.14 2.0 1.0 InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 YBYRMVIVWMBXKQ-UHFFFAOYSA-N c1ccc(cc1)CS(=O)(=O)F NPC181796 Obamegine n.a. CHEMBL452895 441064 594.27 -4.534 3.854 5.742 8.0 2.0 83.86 2.0 8.0 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)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1 XGEAUXVPBXUBKN-WUFINQPMSA-N CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]1c2c(CCN1C)cc(c(c2O3)O)OC)OC NPC181872 (1S,2E,4R,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol (1R,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol CHEMBL405787 10946717 306.26 -5.358 4.118 4.218 2.0 2.0 40.46 1.0 1.0 InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20+/m1/s1 RIVKDDXPCFBMOV-PZSVDHCGSA-N C/C/1=C\CC/C(=C/[C@H](O)C[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O)/C NPC18188 Gamma-Aminobutyric Acid 4-aminobutanoic acid CHEMBL96 119;6992099 103.06 0.681 -1.383 -2.926 3.0 3.0 63.32 3.0 0.0 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N C(CC(=O)O)CN NPC181924 YUNIKDZHTDZEHX-DBRWXJJLSA-N n.a. CHEMBL2376815 73348814 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-DBRWXJJLSA-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@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 NPC181964 RCINICONZNJXQF-LYTKHFMESA-N n.a. CHEMBL503883 184492 853.33 -4.502 2.403 3.78 15.0 4.0 221.29 15.0 7.0 InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 RCINICONZNJXQF-LYTKHFMESA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](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 NPC182052 IIQSJHUEZBTSAT-FQLXRVMXSA-N n.a. CHEMBL509803 7656034 608.29 -5.756 3.932 6.211 8.0 1.0 72.86 3.0 8.0 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(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-/m1/s1 IIQSJHUEZBTSAT-FQLXRVMXSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC182106 E-Salignone (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one CHEMBL2087210 70688999 343.29 -4.134 4.312 5.088 2.0 0.0 20.31 1.0 4.0 InChI=1S/C23H37NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6,15-17,19-20H,7-14H2,1-5H3/b18-6-/t15-,16-,17+,19-,20-,22-,23+/m0/s1 MPLJLEJJNOUMDO-NIIFQURTSA-N C/C=C\1/C(=O)C[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 NPC18224 Adipic Acid hexanedioate;hydron CHEMBL1157 22494954;196 146.06 -0.051 2.242 0.22 4.0 2.0 74.6 5.0 0.0 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N C(CCC(=O)O)CC(=O)O NPC182257 Narciclasine (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one CHEMBL98745 72376 307.07 -3.445 -0.18 -0.588 8.0 5.0 132.24 0.0 4.0 InChI=1S/C14H13NO7/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/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1 LZAZURSABQIKGB-AEKGRLRDSA-N O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)N=C(c1c2cc2OCOc2c1O)O NPC182266 ADIURPPZKNTYEV-SPLXPWGMSA-N n.a. CHEMBL3309438 70698302 642.34 -3.591 3.286 4.775 10.0 3.0 144.28 14.0 6.0 InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1 ADIURPPZKNTYEV-SPLXPWGMSA-N CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C NPC182570 Nicotine 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine CHEMBL3 89594 162.12 0.79 0.748 0.967 2.0 0.0 16.13 1.0 2.0 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N CN1CCC[C@H]1c1cccnc1 NPC18259 1,4-Dichlorobenzene 1,4-dichlorobenzene CHEMBL190982 4685 145.97 -3.396 3.158 3.579 0.0 0.0 0.0 0.0 1.0 InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H OCJBOOLMMGQPQU-UHFFFAOYSA-N Clc1ccc(cc1)Cl NPC182646 Sid22411775 5-methoxy-2-methylnaphthalene-1,4-dione CHEMBL1531003 185478 202.06 -3.434 1.782 1.951 3.0 0.0 43.37 1.0 2.0 InChI=1S/C12H10O3/c1-7-6-9(13)11-8(12(7)14)4-3-5-10(11)15-2/h3-6H,1-2H3 ITNOIFSYUBMQKB-UHFFFAOYSA-N CC1=CC(=O)c2c(cccc2OC)C1=O NPC18335 Adenine 7H-purin-6-amine CHEMBL226345 190 135.05 -2.458 -0.633 -1.686 5.0 3.0 81.21 0.0 2.0 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Nc1nc[nH]c2c1ncn2 NPC183353 AZSNMRSAGSSBNP-XPNPUAGNSA-N n.a. CHEMBL263291 6321424 874.51 -5.493 3.976 5.247 14.0 3.0 170.06 8.0 7.0 InChI=1S/C48H74O14/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/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/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 AZSNMRSAGSSBNP-XPNPUAGNSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)CC[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C NPC183407 Isostrychnopentamine (2R,3R,12bS)-3-ethyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizin-10-ol CHEMBL496076 44559861 553.38 -3.96 4.649 5.507 6.0 3.0 57.77 4.0 8.0 InChI=1S/C35H47N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h5-6,8-9,11-12,21-22,26,28-30,34,36-37,41H,4,7,10,13-20H2,1-3H3/t21-,22-,26?,28-,29-,30-,34?/m0/s1 MHIOYLXTHAIJLU-FVHQJPTNSA-N CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@@H]1N(C)CCc2c1[nH]c1c2cccc1)Nc1c3ccc(c1[C@@H]1CCCN1C)O NPC18351 KPDOJFFZKAUIOE-WNGDLQANSA-N n.a. n.a. 72320 432.32 -5.08 4.065 4.212 4.0 2.0 58.92 1.0 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-WNGDLQANSA-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 NPC183537 Oxocalycinine n.a. CHEMBL441882 n.a. 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/h2-6,20H,7H2,1H3 COUOXHXNZGNBKD-UHFFFAOYSA-N COc1cc2c(-c3c4c(ccnc4C2=O)cc2c3OCO2)c(c1)O NPC183655 Cearoin (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone CHEMBL1613209 3938139 244.07 -3.258 2.69 2.807 4.0 2.0 66.76 3.0 2.0 InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3 NFJVELXCUBWAFL-UHFFFAOYSA-N COc1cc(O)c(cc1O)C(=O)c1ccccc1 NPC183845 (S)-2-Aminoadipic Acid (2S)-2-azaniumyl-6-hydroxy-6-oxohexanoate CHEMBL88804 59066632;92136 161.07 -1.215 -0.466 -3.597 5.0 4.0 100.62 5.0 0.0 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 OYIFNHCXNCRBQI-BYPYZUCNSA-N C(C[C@@H](C(=O)O)N)CC(=O)O NPC183950 Chrysoeriol 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one CHEMBL214321 5280666 300.06 -3.709 2.694 3.202 6.0 3.0 100.13 2.0 3.0 InChI=1S/C16H12O6/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/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(cc(cc2o1)O)O NPC184014 Hydroxy-Alpha-Sanshool (2E,6Z,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide CHEMBL1084610 10084135 263.19 -2.181 0.919 1.421 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-UEOYEZOQSA-N C/C=C/C=C/C=C\CC/C=C/C(=NCC(O)(C)C)O NPC18402 Sanguinine n.a. CHEMBL1524 443722 273.14 -1.655 0.508 1.053 4.0 2.0 52.93 0.0 4.0 InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1 OYSGWKOGUVOGFQ-RBOXIYTFSA-N O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C NPC184026 (-)-Corydalmine (13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol CHEMBL448891 161665 341.16 -2.065 2.97 2.424 5.0 1.0 51.16 3.0 4.0 InChI=1S/C20H23NO4/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/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 DIHXHTWYVOYYDC-INIZCTEOSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1)OC)O NPC184550 Physordinose C [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1171817 46872116 622.36 -3.705 2.755 3.552 13.0 5.0 190.67 22.0 2.0 InChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1 WCUYNFHBYFOUKI-UTGHZIEOSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@]1(COC(=O)C)[C@H]([C@@H]([C@@H](CO)O1)O)O)O)OCC(C)C NPC184593 1,1-Diethoxyethane 1,1-diethoxyethane CHEMBL1338583 7765 118.1 -0.945 1.123 1.028 2.0 0.0 18.46 4.0 0.0 InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 DHKHKXVYLBGOIT-UHFFFAOYSA-N CCOC(C)OCC NPC184607 Rocaglaol (1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol CHEMBL468454 393602 434.17 -5.222 3.575 3.86 6.0 2.0 77.38 5.0 5.0 InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1 RRVZOJQBRVGMMK-HCBGRYSISA-N COc1ccc(cc1)[C@]12[C@@H](C[C@H]([C@]1(c1c(cc(cc1O2)OC)OC)O)O)c1ccccc1 NPC184658 Sodium;4-Hydroxybenzoate sodium;4-hydroxybenzoate CHEMBL1762656 16219477 137.02 0.438 -1.425 -0.606 3.0 1.0 60.36 1.0 1.0 InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 ZLVSYODPTJZFMK-UHFFFAOYSA-M c1cc(ccc1C(=O)O)[O-].[Na+] NPC184747 BLOHSDHMGDNCOV-UDJQVXKASA-N n.a. CHEMBL509571 11600035 678.3 -4.852 4.133 5.505 11.0 0.0 140.73 15.0 5.0 InChI=1S/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23-,28-,29+,30+,32-,33+,37-,38-/m1/s1 BLOHSDHMGDNCOV-UDJQVXKASA-N CC(CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C NPC185084 (2S,4S)-4-Sulfooxypiperidine-2-Carboxylic Acid (2S,4S)-4-sulfooxypiperidine-2-carboxylic acid CHEMBL509090 10398743 225.03 -0.623 -1.038 -3.111 7.0 3.0 112.93 3.0 1.0 InChI=1S/C6H11NO6S/c8-6(9)5-3-4(1-2-7-5)13-14(10,11)12/h4-5,7H,1-3H2,(H,8,9)(H,10,11,12)/t4-,5-/m0/s1 QYYTWKBQFWCKMW-WHFBIAKZSA-N OC(=O)[C@H]1NCC[C@@H](C1)OS(=O)(=O)O NPC18509 Hydrocortisone (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CHEMBL389621 5754 362.21 -3.334 1.996 2.082 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-VWUMJDOOSA-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 NPC185419 Physordinose D [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1173479 46872117 580.35 -3.357 2.401 3.16 12.0 6.0 184.6 20.0 2.0 InChI=1S/C28H52O12/c1-4-5-6-7-8-9-10-11-12-13-21(32)38-25-24(36-16-18(2)3)22(33)19(14-29)37-27(25)40-28(17-31)26(35)23(34)20(15-30)39-28/h18-20,22-27,29-31,33-35H,4-17H2,1-3H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1 APUQGTNFGFBPEX-ZRVLSRDKSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO NPC185498 Etoposide (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL44657 36462 588.18 -3.573 1.793 1.687 13.0 3.0 160.83 5.0 7.0 InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 VJJPUSNTGOMMGY-MRVIYFEKSA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C NPC185634 QOFWRHWADNWKSU-LRXIOGKNSA-N n.a. n.a. 10455173 426.28 -3.575 4.835 6.308 4.0 2.0 66.76 10.0 2.0 InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1 QOFWRHWADNWKSU-LRXIOGKNSA-N C/C(=C\CC/C(=C/CC[C@]1(C)CCc2cc(cc(C)c2O1)O)/C)/CC/C=C(\C)/C(=O)O NPC185738 Tetramethoxycurcumin (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL261295 9952605 396.16 -5.19 2.861 2.83 6.0 0.0 71.06 10.0 2.0 InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+ HMJSBVCDPKODEX-NXZHAISVSA-N COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)OC)cc1OC NPC185908 (-)-Clusin (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CHEMBL479701 44575398 402.17 -4.369 3.117 2.915 7.0 1.0 75.61 7.0 4.0 InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3/t15-,16+,22?/m0/s1 SOCNBZCAGNYAED-OKFXBHNASA-N COc1cc(C[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)COC2O)cc(c1OC)OC NPC185936 (8S,10R,11S,13S,14S,17S)-11-Hydroxy-17-(2-Hydroxyacetyl)-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-One (8S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL1513569 16758819 346.21 -2.868 1.735 2.165 4.0 2.0 74.6 2.0 4.0 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19?,20-,21-/m0/s1 OMFXVFTZEKFJBZ-KRGAXNBZSA-N OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C1[C@H]2CCC2=CC(=O)CC[C@]12C NPC185991 Adenosine Phosphate [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate CHEMBL752 6083 347.06 -0.984 -1.184 -2.773 12.0 5.0 183.64 4.0 3.0 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O NPC186063 (-)-(R)-13Aalpha-7-O-Desmethyltylophorine (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol CHEMBL484050 10022621 379.18 -4.935 3.494 4.128 5.0 1.0 51.16 3.0 5.0 InChI=1S/C23H25NO4/c1-26-21-9-16-15(8-20(21)25)19-12-24-6-4-5-13(24)7-14(19)17-10-22(27-2)23(28-3)11-18(16)17/h8-11,13,25H,4-7,12H2,1-3H3/t13-/m1/s1 ODPLWLKKGHQYFQ-CYBMUJFWSA-N COc1cc2c(cc1OC)c1C[C@H]3CCCN3Cc1c1c2cc(OC)c(c1)O NPC186385 2-((1S,6S)-3-Methyl-6-(Prop-1-En-2-Yl)Cyclohex-2-Enyl)-5-Pentylbenzene-1,3-Diol 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol CHEMBL3810140 36688143 314.22 -3.175 4.77 6.691 2.0 2.0 40.46 6.0 2.0 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m1/s1 QHMBSVQNZZTUGM-MSOLQXFVSA-N CCCCCc1cc(c([C@H]2C=C(C)CC[C@@H]2C(=C)C)c(c1)O)O NPC186392 2-(4-Hydroxy-3-Methoxyphenyl)-5-(3-Hydroxypropyl)-7-Methoxy-1-Benzofuran-3-Carbaldehyde 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde CHEMBL42639 6709746 356.13 -4.707 2.972 3.201 6.0 2.0 89.13 7.0 3.0 InChI=1S/C20H20O6/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/h5-6,8-11,21,23H,3-4,7H2,1-2H3 PHJUPBDWRVMJQA-UHFFFAOYSA-N COc1cc(ccc1O)c1c(C=O)c2cc(CCCO)cc(c2o1)OC NPC186546 Cassythine n.a. CHEMBL254549 442190 341.13 -1.827 2.39 1.53 6.0 2.0 69.18 2.0 5.0 InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/t12-/m0/s1 FZXIOJQNDYKPCE-LBPRGKRZSA-N COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2c(c3CCN1)OC NPC186626 9Beta-Hydroxyfraxinellone (3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL257169 478833 248.1 -2.707 1.568 1.906 4.0 0.0 56.51 1.0 3.0 InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12-,14+/m0/s1 ZCEUBPHEBYXFLM-VHRBIJSZSA-N O=C1O[C@H]([C@]2(C1=C(C)[C@@H](O)CC2)C)c1cocc1 NPC186746 Yuanhuatin n.a. CHEMBL1096217 46886775 606.25 -4.062 3.061 3.366 10.0 3.0 144.28 7.0 7.0 InChI=1S/C34H38O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-14,19-20,23-24,26-28,30,35,38-39H,1,15-17H2,2-4H3/t19?,20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1 YIDJXVBIMGGUNX-DSFRSVAISA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OCO[C@@]3(C(=C)C)[C@@H]([C@H]([C@@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(C1)C)Oc1ccccc1)C)OC(=O)c1ccccc1 NPC187022 Emetine (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine CHEMBL50588 10219 480.3 -3.11 4.023 4.372 6.0 1.0 52.19 7.0 5.0 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 AUVVAXYIELKVAI-CKBKHPSWSA-N CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(c(cc2CCN1)OC)OC)OC)OC NPC187036 Isocryptolepine 5-methylindolo[3,2-c]quinoline CHEMBL596333 380925 232.1 -5.977 3.701 4.272 2.0 0.0 17.82 0.0 4.0 InChI=1S/C16H12N2/c1-18-10-13-11-6-2-4-8-14(11)17-16(13)12-7-3-5-9-15(12)18/h2-10H,1H3 GLYLOCYYFNTVGX-UHFFFAOYSA-N Cn1cc2-c(c3ccccc13)nc1ccccc21 NPC187095 Pentane pentane CHEMBL16102 8003 72.09 -3.202 3.213 3.374 0.0 0.0 0.0 2.0 0.0 InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 OFBQJSOFQDEBGM-UHFFFAOYSA-N CCCCC NPC187145 3-(1H-Benzimidazol-2-Yl)-7-(Diethylamino)Chromen-2-One 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one CHEMBL374632 94381 333.15 -7.073 3.977 4.519 5.0 1.0 62.13 4.0 4.0 InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22) GOLORTLGFDVFDW-UHFFFAOYSA-N CCN(CC)c1ccc2cc(c3[nH]c4ccccc4n3)c(=O)oc2c1 NPC187432 Galangin 3,5,7-trihydroxy-2-phenylchromen-4-one CHEMBL309490 5281616 270.05 -3.491 2.497 3.26 5.0 3.0 90.9 1.0 3.0 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1 NPC18772 Chrysosplenol D 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one CHEMBL491366 5280699 360.08 -3.714 2.365 2.588 8.0 3.0 118.59 4.0 3.0 InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3 BYWLLSQTJBXAPV-UHFFFAOYSA-N COc1cc2c(c(c1OC)O)c(=O)c(c(c1ccc(c(c1)O)O)o2)OC NPC187770 Ascorbate (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one CHEMBL196 54670067 176.03 -0.613 -0.436 -1.42 6.0 5.0 114.29 2.0 1.0 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O NPC187913 3-Hydroxybenzoic Acid 3-hydroxybenzoic acid CHEMBL65369 7420 138.03 -1.201 1.424 1.463 3.0 2.0 57.53 1.0 1.0 InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N c1cc(cc(c1)O)C(=O)O NPC187993 E309 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol CHEMBL1451395 92094 402.35 -6.986 6.896 9.272 2.0 1.0 29.46 12.0 2.0 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 GZIFEOYASATJEH-VHFRWLAGSA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C NPC188010 Berkeleyamide A (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one CHEMBL466565 44577362 303.18 -2.579 2.736 2.135 4.0 2.0 66.4 7.0 2.0 InChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)/t14-,16+,17-/m0/s1 KACACYYTPVUKSL-UAGQMJEPSA-N O[C@H]([C@H]1C[C@@H](N=C1O)CC(C)C)CC(=O)Cc1ccccc1 NPC188163 (1S)-1-[(3,4-Dimethoxyphenyl)Methyl]-6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinoline (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL519894 73397 357.19 -2.97 3.089 2.599 5.0 0.0 40.16 6.0 3.0 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 KGPAYJZAMGEDIQ-KRWDZBQOSA-N COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC NPC188203 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-8-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one CHEMBL476730 5316843 316.06 -3.836 2.311 2.786 7.0 4.0 120.36 2.0 3.0 InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3 FPSMUVCMXQTXND-UHFFFAOYSA-N COc1c(cc(c2c(=O)cc(c3ccc(c(c3)O)O)oc12)O)O NPC188231 (1S,2R)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid CHEMBL282842 5310958 159.05 -0.921 0.184 -2.896 5.0 4.0 100.62 3.0 1.0 InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4+/m1/s1 GZOVEPYOCJWRFC-UZBSEBFBSA-N C1[C@H]([C@H]1C(=O)O)[C@@H](C(=O)O)N NPC188234 3-O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Rhamnopyranosylcannogenin (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,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-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL399334 23642401 696.34 -2.798 0.739 1.02 14.0 8.0 228.97 7.0 7.0 InChI=1S/C35H52O14/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/h11,15-16,18-23,25-32,36,39-44H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-/m0/s1 HEPNJGVJOADIPJ-RCJHNZBJSA-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)O1)O)O)O NPC188380 Lomatin 9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one CHEMBL1414353 600670 246.09 -3.151 1.838 2.279 4.0 1.0 59.67 0.0 3.0 InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3 UJSHBYQGQRPVNO-UHFFFAOYSA-N O=c1ccc2c(o1)c1CC(O)C(Oc1cc2)(C)C NPC188433 Macluraxanthone 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one CHEMBL478960 5281646 394.14 -3.227 3.199 5.338 6.0 3.0 100.13 2.0 4.0 InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3 XRVLGJCHUWXTDX-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C NPC188814 Malabaricone A 1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one CHEMBL1254269 324062 326.19 -3.638 4.34 6.413 3.0 2.0 57.53 10.0 2.0 InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2 IAXIHKJASWPASP-UHFFFAOYSA-N O=C(c1c(O)cccc1O)CCCCCCCCc1ccccc1 NPC188871 3,7-O-Dimethylquercetin 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one CHEMBL164861 5280417 330.07 -3.716 2.701 3.028 7.0 3.0 109.36 3.0 3.0 InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 LUJAXSNNYBCFEE-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O NPC189126 UTQDRWSHVALSEO-VNVYXMEHSA-N n.a. CHEMBL3235841 90670869 778.41 -5.265 3.092 4.034 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-/m0/s1 UTQDRWSHVALSEO-VNVYXMEHSA-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 NPC189266 Stepholidine (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol CHEMBL487387 6917970 327.15 -1.781 2.799 2.082 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/t15-/m0/s1 JKPISQIIWUONPB-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)O NPC189314 Mercaptopurine 3,7-dihydropurine-6-thione CHEMBL1425 667490 152.02 -2.753 0.309 0.285 4.0 2.0 57.36 0.0 2.0 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) GLVAUDGFNGKCSF-UHFFFAOYSA-N Sc1ncnc2c1nc[nH]2 NPC18945 Brusatol n.a. CHEMBL450464 12302104 520.19 -4.1 0.482 1.179 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-MWFXHRFLSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](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 NPC189470 Anonaine n.a. CHEMBL401798 160597 265.11 -2.844 2.46 3.261 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-/m1/s1 VZTUKBKUWSHDFM-CYBMUJFWSA-N c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1 NPC18953 Negundoin E n.a. CHEMBL592482 46229721 380.26 -4.278 3.345 3.823 5.0 1.0 64.99 2.0 4.0 InChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3/t14-,16+,17+,18-,20+,21+,22-/m1/s1 HMOXCWRBEBNJEN-SKZZARHWSA-N C[C@@H]1CC[C@H]2C(C)(C)[C@H](CC[C@]2(C)[C@]21CC[C@@]1(CCO[C@H]1O)O2)OC(=O)C NPC189575 Ardisianoside B n.a. CHEMBL374092 16109773 1370.67 -2.81 0.852 0.262 31.0 18.0 484.13 16.0 12.0 InChI=1S/C64H106O31/c1-58(2)14-15-63-24-85-64(33(63)16-58)13-9-32-60(5)11-10-35(59(3,4)31(60)8-12-61(32,6)62(64,7)17-34(63)70)91-56-50(94-54-46(81)43(78)38(73)27(19-66)87-54)41(76)30(23-84-56)90-57-51(95-52-44(79)36(71)25(69)22-83-52)49(40(75)29(21-68)89-57)93-55-47(82)48(39(74)28(20-67)88-55)92-53-45(80)42(77)37(72)26(18-65)86-53/h25-57,65-82H,8-24H2,1-7H3/t25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,60+,61-,62+,63-,64+/m1/s1 OCSVOVNGBJMZTD-JKDSUZQNSA-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[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[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]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC189588 Digoxigenin 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-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 CHEMBL1153 15478 390.24 -4.143 2.685 2.986 5.0 4.0 94.06 1.0 5.0 InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 SHIBSTMRCDJXLN-KCZCNTNESA-N C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2C[C@H]([C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)O)O NPC189609 Goiazensolide n.a. CHEMBL371358 5358393 360.12 -3.007 1.428 1.478 7.0 1.0 99.13 4.0 3.0 InChI=1S/C19H20O7/c1-9(2)17(22)25-14-7-19(4)15(21)6-12(26-19)11(8-20)5-13-16(14)10(3)18(23)24-13/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1 HTMCLLSRQWRPTN-OKMRAYSCSA-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)/CO)O2 NPC189782 DCYAJVOKJAFSES-HNNXBMFYSA-N n.a. CHEMBL282984 10000015 383.14 -3.666 1.594 1.014 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)/t15-/m0/s1 DCYAJVOKJAFSES-HNNXBMFYSA-N CC(=N[C@H]1CCc2cc3c(c(c2-c2ccc(c(=O)cc12)OC)OC)OCO3)O NPC189844 Demethoxycurcumin (1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one CHEMBL179512 5324476 338.12 -3.611 2.923 2.786 5.0 2.0 83.83 7.0 2.0 InChI=1S/C20H18O5/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/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- UEPVWRDHSPMIAZ-IZTHOABVSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(cc2)O)/O)ccc1O NPC189917 Cycloeucalenone n.a. CHEMBL225754 21594790 424.37 -6.641 5.854 7.245 1.0 0.0 17.07 5.0 5.0 InChI=1S/C30H48O/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/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 NFRXSIOHGADFRG-MEMZBLDGSA-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(=O)CC[C@]54C[C@@]35CC[C@]12C NPC190117 3-Methylbutyl Nitrite 3-methylbutyl nitrite CHEMBL1535371 8053 117.08 -2.122 1.581 2.205 3.0 0.0 38.66 4.0 0.0 InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 OWFXIOWLTKNBAP-UHFFFAOYSA-N CC(C)CCON=O NPC19013 Sculponin D n.a. CHEMBL1079124 44557719 720.31 -5.542 2.595 3.786 12.0 2.0 156.28 0.0 13.0 InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29+,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1 UKVLVCQUVUORIL-GRBPIKCNSA-N C[C@]12CC[C@H]3[C@@]4(CO[C@@H]([C@H]24)OC1)[C@@H]1[C@@H](C[C@@H]2C[C@]1(C1=C2CC[C@@]2([C@@H]4C[C@H]([C@@H]5[C@@](C4)(C2=O)C(=O)O[C@H]2CC[C@@]4(C)CO[C@@H]6[C@H]4[C@]52CO6)O)O1)C(=O)O3)O NPC190296 Nb-Acetyltryptamine N-[2-(1H-indol-3-yl)ethyl]acetamide CHEMBL33171 70547 202.11 -1.874 1.354 1.326 3.0 2.0 44.89 4.0 2.0 InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) NVUGEQAEQJTCIX-UHFFFAOYSA-N CC(=NCCc1c[nH]c2ccccc12)O NPC190461 RZUHGAKUNBFQJS-UHFFFAOYSA-N n.a. CHEMBL1412163 398788 353.16 -5.785 3.542 4.616 5.0 0.0 40.16 4.0 4.0 InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 RZUHGAKUNBFQJS-UHFFFAOYSA-N CN1CCc2cc(c(c3c4cc(c(cc4cc1c23)OC)OC)OC)OC NPC190501 Estrone (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one CHEMBL1405 5870 270.16 -3.894 3.627 3.847 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-CBZIJGRNSA-N Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C NPC190817 RIWDYFGEQJAMKI-GOSISDBHSA-N n.a. n.a. n.a. 424.19 -3.564 3.08 6.12 6.0 4.0 107.22 5.0 3.0 InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3/t18-/m1/s1 RIWDYFGEQJAMKI-GOSISDBHSA-N CC(=CCc1c(ccc([C@H]2COc3cc(c(CC=C(C)C)c(c3C2=O)O)O)c1O)O)C NPC190931 (-)-Demecolcine (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one CHEMBL312862 220401 371.17 -2.016 1.633 1.263 6.0 1.0 66.02 5.0 3.0 InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1/t15-/m0/s1 NNJPGOLRFBJNIW-HNNXBMFYSA-N C[NH2+][C@H]1CCc2cc(c(c(c2-c2ccc(c(=O)cc12)OC)OC)OC)OC NPC190945 Nifedipine dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate CHEMBL193 4485 346.12 -3.448 2.773 2.384 8.0 0.0 108.1 6.0 2.0 InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N CC1=C(C(c2ccccc2N(=O)=O)C(=C(C)N1)C(=O)OC)C(=O)OC NPC191104 Bergamottin 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one CHEMBL1078442 5471349 338.15 -6.232 4.502 5.912 4.0 0.0 52.58 6.0 3.0 InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ DBMJZOMNXBSRED-OQLLNIDSSA-N CC(=CCC/C(=C/COc1c2ccc(=O)oc2cc2c1cco2)/C)C NPC191136 Methyl (2R)-2-Amino-3-Sulfanylpropanoate methyl (2R)-2-amino-3-sulfanylpropanoate CHEMBL1231844 29145;1550140 135.04 0.714 -1.137 -0.073 3.0 2.0 52.32 3.0 0.0 InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1 MCYHPZGUONZRGO-VKHMYHEASA-N COC(=O)[C@H](CS)N NPC191146 Gartanin 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL487992 5281633 396.16 -2.891 2.681 6.049 6.0 4.0 111.13 4.0 3.0 InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3 OJXQLGQIDIPMTE-UHFFFAOYSA-N CC(=CCc1c(c(CC=C(C)C)c2c(c1O)c(=O)c1c(ccc(c1o2)O)O)O)C NPC191193 CJCYABFPESVRKC-QRTSWCPHSA-N n.a. CHEMBL507766 10581238 809.3 -4.474 2.274 3.614 14.0 4.0 212.06 13.0 7.0 InChI=1S/C45H47NO13/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/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1 CJCYABFPESVRKC-QRTSWCPHSA-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](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)C(=O)C1=O)C)C)O NPC191233 (2Z,6R,8R,9E)-Methyl 3,6-Epoxy-4,6,8-Triethyl-2,4,9-Dodecatrienoate methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-ylidene]acetate CHEMBL255878 11573100 306.22 -5.185 4.549 4.692 3.0 0.0 35.53 9.0 1.0 InChI=1S/C19H30O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h10-12,14-15H,6-9,13H2,1-5H3/b11-10+,17-12-/t15-,19+/m0/s1 KQEJJCDYCOPPSL-NMKLUNCLSA-N CC/C=C/[C@@H](C[C@]1(CC)C=C(/C(=C/C(=O)OC)/O1)CC)CC NPC191337 2-[(2E)-3,7-Dimethyl-2,6-Octadienyl]-6-Methyl-2,5-Cyclohexadine-1,4-One 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione CHEMBL470129 642530 258.16 -3.613 3.75 5.283 2.0 2.0 40.46 4.0 1.0 InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+ VDDALGSXMJYSIM-MDWZMJQESA-N C/C(=C\CC1=CC(=O)C=C(C1=O)C)/CCC=C(C)C NPC191444 Benzidine 4-(4-aminophenyl)aniline CHEMBL15901 7111 184.1 -2.279 1.677 1.98 2.0 4.0 52.04 1.0 2.0 InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 HFACYLZERDEVSX-UHFFFAOYSA-N Nc1ccc(cc1)c1ccc(cc1)N NPC191693 NQDJXKOVJZTUJA-UHFFFAOYSA-N n.a. n.a. 4463 210.13 -0.71 0.347 1.276 3.0 3.0 60.69 5.0 1.0 InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) NQDJXKOVJZTUJA-UHFFFAOYSA-N Cc1ccnc2c1N=C(c1cccnc1N2C1CC1)O NPC19174 Isoliquiritigenin (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL129795 638278 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-FPYGCLRLSA-N c1cc(ccc1/C=C/C(=O)c1ccc(cc1O)O)O NPC19175 Jerantinine B n.a. CHEMBL446954 25058083 398.18 -3.504 1.884 1.706 7.0 1.0 83.89 4.0 6.0 InChI=1S/C22H26N2O5/c1-4-21-9-11(19(26)28-3)17-22(5-6-24(20(21)22)10-16-18(21)29-16)12-7-14(25)15(27-2)8-13(12)23-17/h7-8,16,18,20,23,25H,4-6,9-10H2,1-3H3/t16-,18-,20-,21+,22-/m0/s1 BECBFSXLBJGONE-DIMUUIPOSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1CN2CC4)cc(c(c3)OC)O NPC191774 Leupeptin (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide CHEMBL191881 72429 426.3 -2.063 -0.126 0.277 10.0 7.0 166.27 18.0 0.0 InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1 GDBQQVLCIARPGH-ULQDDVLXSA-N O=C[C@@H](N=C([C@@H](N=C([C@@H](N=C(O)C)CC(C)C)O)CC(C)C)O)CCCNC(=N)N NPC191915 Cumingianoside C n.a. CHEMBL503335 9987638 752.47 -4.242 3.487 3.607 12.0 5.0 181.44 13.0 6.0 InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38+,39-,40+,41+/m0/s1 TZKXHZFZNDJTCA-DHCGTJORSA-N C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[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 NPC191992 KLVLIYNTYQQBHI-YKIDUAEVSA-N n.a. n.a. n.a. 718.3 -3.464 2.584 3.924 12.0 4.0 173.74 12.0 7.0 InChI=1S/C40H46O12/c1-7-8-9-10-11-12-13-18-37-50-34-30-33-36(21-41,49-33)35(45)38(46)28(19-23(4)31(38)44)40(30,52-37)24(5)32(39(34,51-37)22(2)3)48-29(43)17-15-25-14-16-26(42)27(20-25)47-6/h9-20,24,28,30,32-35,41-42,45-46H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,17-15+,18-13+/t24-,28-,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/m1/s1 KLVLIYNTYQQBHI-YKIDUAEVSA-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/c1ccc(c(c1)OC)O)O2)O)O)O5 NPC192065 Alexitol Sodium hexane-1,2,3,4,5,6-hexol CHEMBL16105 453 182.08 -0.01 -2.328 -2.608 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 FBPFZTCFMRRESA-UHFFFAOYSA-N C(C(C(C(C(CO)O)O)O)O)O NPC192219 Alvaradoin L [(2S,3R,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate CHEMBL229683 44424603 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-WAFPUELGSA-N CC(=CC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H]2c3cccc(c3C(=O)c3c2cc(C)cc3O)O)O[C@@H]1O)O)O)C NPC192237 LHZIGULGOHUBCD-GCGXNVHFSA-N n.a. n.a. 101273380 562.23 -4.595 1.407 3.133 8.0 2.0 122.66 4.0 6.0 InChI=1S/C30H39ClO8/c1-14-12-20(38-25(35)15(14)2)16(3)30-24(39-30)23(37-17(4)32)29(36)19-13-22(34)28(31)10-7-8-21(33)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,34,36H,9-13H2,1-6H3/t16-,18+,19-,20-,22-,23+,24+,26+,27+,28+,29-,30+/m1/s1 LHZIGULGOHUBCD-GCGXNVHFSA-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]([C@]5(CC=CC(=O)[C@]5(C)[C@H]4CC[C@]13C)Cl)O)O)OC(=O)C)O2 NPC192255 Burseran 5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole CHEMBL3582087 11101102 386.17 -4.192 3.568 3.631 6.0 0.0 55.38 7.0 4.0 InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1 VJMJISPSGHVBBU-IAGOWNOFSA-N COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC NPC19240 Tiliroside [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL266564 5320686 594.14 -4.52 2.149 2.954 13.0 7.0 216.58 8.0 5.0 InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 DVGGLGXQSFURLP-VWMSDXGPSA-N O=C(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=C/c1ccc(cc1)O NPC19241 (2-Methyl-5-Prop-1-En-2-Ylcyclohex-2-En-1-Yl) Acetate (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate CHEMBL1351619 7335 194.13 -2.606 2.69 2.993 2.0 0.0 26.3 3.0 1.0 InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3 YTHRBOFHFYZBRJ-UHFFFAOYSA-N CC(=O)OC1CC(CC=C1C)C(=C)C NPC192521 (S)-Willardiine (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate CHEMBL122005 25200769;440053 199.06 -1.71 -1.563 -3.051 7.0 4.0 118.18 3.0 1.0 InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 FACUYWPMDKTVFU-BYPYZUCNSA-N c1cn(C[C@@H](C(=O)O)N)c(=O)nc1O NPC192533 2-Anilinonaphthalene-1,4-Dione 2-anilinonaphthalene-1,4-dione CHEMBL84010 81124 249.08 -4.127 2.727 2.634 3.0 0.0 46.5 1.0 3.0 InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H OPECBHGHSFBITB-UHFFFAOYSA-N O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1 NPC19256 Anthraquinone anthracene-9,10-dione CHEMBL55659 6780 208.05 -5.143 2.994 3.414 2.0 0.0 34.14 0.0 3.0 InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H RZVHIXYEVGDQDX-UHFFFAOYSA-N c1ccc2c(c1)C(=O)c1ccccc1C2=O NPC192577 Alpha-Lapachone 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione CHEMBL441441 72732 242.09 -3.548 3.361 4.223 3.0 2.0 49.69 0.0 3.0 InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 PJWHOPKRRBUSDH-UHFFFAOYSA-N O=C1C2=C(CCC(O2)(C)C)C(=O)c2c1cccc2 NPC192638 Lupeol (1R,3aR,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]chrysen-9-ol CHEMBL289191 259846 426.39 -6.175 5.962 6.804 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-QGTGJCAVSA-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 NPC192744 Betunolic Acid (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid CHEMBL431525 122844 454.34 -4.961 5.337 5.553 3.0 1.0 54.37 2.0 5.0 InChI=1S/C30H46O3/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/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1 SLJTWDNVZKIDAU-SVAFSPIFSA-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)CCC(=O)C1(C)C)C(=O)O NPC192948 18-Hydroxyferruginol (4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol CHEMBL197310 21582568 302.22 -4.378 4.045 4.481 2.0 2.0 40.46 2.0 3.0 InChI=1S/C20H30O2/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/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19-,20+/m0/s1 ZSMYLYMVTJVQIR-SLFFLAALSA-N CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1O)CO NPC193382 Cannogenol-3-O-Alpha-L-Rhamnoside 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL400877 21123891 536.3 -3.404 2.116 2.722 9.0 6.0 152.98 4.0 6.0 InChI=1S/C29H44O9/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/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1 WPVGSIBYLZQSIK-XUAZSLIYSA-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=CC(=O)OC2)C1)O)O)O NPC193484 Methysticin (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one CHEMBL579224 5281567 274.08 -3.817 2.773 2.922 5.0 0.0 53.99 3.0 3.0 InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1 GTEXBOVBADJOQH-FWEMWIAWSA-N COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1 NPC193528 (-)-Desmethylsecoantofine 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol CHEMBL483227 11783104 351.18 -4.525 3.714 4.122 4.0 1.0 41.93 4.0 4.0 InChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1 JOMCLUGDXHCAGV-QGZVFWFLSA-N COc1ccc(cc1OC)C1=C(CN2CCC[C@@H]2C1)c1ccc(cc1)O NPC193536 Spermidine N'-(3-aminopropyl)butane-1,4-diamine CHEMBL19612 1102 145.16 0.899 -2.154 -1.117 3.0 5.0 64.07 7.0 0.0 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N C(CCNCCCN)CN NPC193544 Moscatilin 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol CHEMBL374047 176096 304.13 -4.143 3.205 2.618 5.0 2.0 68.15 6.0 2.0 InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3 YTRAYUIKLRABOQ-UHFFFAOYSA-N COc1cc(CCc2cc(OC)c(c(c2)OC)O)ccc1O NPC193645 Mexicanin I (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione CHEMBL486996 93016 262.12 -2.679 1.186 1.183 4.0 1.0 63.6 0.0 3.0 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1 ZVLOPMNVFLSSAA-UEIZXJDVSA-N C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@H]([C@@]2(C)[C@H]1C=CC2=O)O NPC193805 2'-Hydroxyflavone 2-(2-hydroxyphenyl)chromen-4-one CHEMBL144278 161860 238.06 -3.652 2.968 3.715 3.0 1.0 50.44 1.0 3.0 InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H ZZLQHXCRRMUGQJ-UHFFFAOYSA-N Oc1ccccc1c1cc(=O)c2c(o1)cccc2 NPC193893 Gitoxin 3-[(3S,5R,8R,9S,10S,13R,14S,16S,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-14,16-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 CHEMBL109317 91540 780.43 -4.358 3.472 3.506 14.0 7.0 210.13 7.0 8.0 InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 LKRDZKPBAOKJBT-CNPIRKNPSA-N O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[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 NPC193949 Scoulerine (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol CHEMBL1235966 439654 327.15 -1.816 2.511 2.034 5.0 2.0 62.16 2.0 4.0 InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 KNWVMRVOBAFFMH-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC NPC194071 SREUSBYRKOPNJK-AJPRWBMOSA-N n.a. n.a. 5281305 606.23 -4.14 0.591 1.34 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-AJPRWBMOSA-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)OC(=O)C NPC194432 (S)-5-Hydroxy-7-Methoxy-8-Methyl-2-Phenylchroman-4-One (2S)-5-hydroxy-7-methoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one CHEMBL3134115 51520434 284.1 -4.644 3.422 3.911 4.0 1.0 55.76 2.0 3.0 InChI=1S/C17H16O4/c1-10-14(20-2)8-12(18)16-13(19)9-15(21-17(10)16)11-6-4-3-5-7-11/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1 SNHQMOIKQSCRFM-HNNXBMFYSA-N COc1cc(O)c2c(c1C)O[C@@H](CC2=O)c1ccccc1 NPC194465 (Methyldisulfanyl)Methane (methyldisulfanyl)methane CHEMBL1347061 12232 93.99 -2.863 2.151 1.381 0.0 0.0 0.0 1.0 0.0 InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 WQOXQRCZOLPYPM-UHFFFAOYSA-N CSSC NPC194562 Transtorine 4-oxo-1H-quinoline-2-carboxylic acid CHEMBL299155 3845 189.04 -2.585 0.488 1.308 4.0 2.0 70.16 1.0 2.0 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N OC(=O)c1cc(=O)c2c([nH]1)cccc2 NPC194586 Nerolidiol (3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol CHEMBL561014 5356544 222.2 -3.929 3.713 4.277 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-/t15-/m1/s1 FQTLCLSUCSAZDY-QKXCFHHRSA-N C=C[C@](C)(CC/C=C(/C)\CCC=C(C)C)O NPC194716 Sid73376 (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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 CHEMBL538442 20055295 872.4 -2.782 0.131 -0.064 19.0 10.0 297.12 11.0 8.0 InChI=1S/C42H64O19/c1-19-36(61-38-35(51)33(49)31(47)27(60-38)17-56-37-34(50)32(48)30(46)26(15-43)59-37)25(54-3)13-29(57-19)58-21-4-9-40(18-44)23-5-8-39(2)22(20-12-28(45)55-16-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43,46-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+/m1/s1 GILGYKHFZXQALF-FBPIOBPTSA-N CO[C@H]1C[C@H](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)O[C@@H]([C@H]1O[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)C NPC194764 Broussochalcone A (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL115452 6438825 340.13 -3.334 3.23 4.26 5.0 4.0 97.99 5.0 2.0 InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+ FEALTYYKRMRXTG-QPJJXVBHSA-N CC(=CCc1cc(C(=O)/C=C/c2ccc(c(c2)O)O)c(cc1O)O)C NPC194857 4-Ethyl-3-Methyl-N-[2-[4-[(4-Methylcyclohexyl)Carbamoylsulfamoyl]Phenyl]Ethyl]-5-Oxo-2H-Pyrrole-1-Carboxamide 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide CHEMBL149223 3476 490.22 -4.205 2.038 4.534 9.0 4.0 129.53 11.0 3.0 InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30) WIGIZIANZCJQQY-UHFFFAOYSA-N CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(C)CC1)O)O NPC195140 2-(6-Cyclopentylamino-Purin-9-Yl)-5-Methylsulfanylmethyl-Tetrahydro-Furan-3,4-Diol (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol CHEMBL2113468 10248282 365.15 -3.457 1.921 1.451 8.0 3.0 108.55 4.0 4.0 InChI=1S/C16H23N5O3S/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1 IRSFOARXPSIPGE-XNIJJKJLSA-N CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1 NPC195268 Papaverine 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline CHEMBL19224 4680 339.15 -4.047 3.17 2.889 5.0 0.0 49.81 6.0 3.0 InChI=1S/C20H21NO4/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 XQYZDYMELSJDRZ-UHFFFAOYSA-N COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC NPC195461 Rauwolscine methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL10347 643606 354.19 -2.77 2.762 2.785 5.0 2.0 65.56 2.0 5.0 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15+,17+,18+,19+/m1/s1 BLGXFZZNTVWLAY-DIRVCLHFSA-N COC(=O)[C@H]1[C@H]2C[C@H]3C4=C(CCN3C[C@H]2CC[C@@H]1O)c1ccccc1[NH2+]4 NPC195561 Schweinfurthin G (2R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol CHEMBL223142 16116603 464.26 -3.039 4.051 6.102 5.0 4.0 90.15 4.0 4.0 InChI=1S/C29H36O5/c1-17(2)6-9-21-22(30)13-19(14-23(21)31)8-7-18-12-20-16-25-28(3,4)26(33)10-11-29(25,5)34-27(20)24(32)15-18/h6-8,12-15,25-26,30-33H,9-11,16H2,1-5H3/b8-7+/t25-,26-,29-/m1/s1 CGJIPMVTBQUUQL-GEDZTWKOSA-N CC(=CCc1c(cc(/C=C/c2cc3C[C@@H]4C(C)(C)[C@@H](CC[C@@]4(C)Oc3c(c2)O)O)cc1O)O)C NPC195621 Flemichin D (8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one CHEMBL550565 124344 422.17 -2.611 3.989 6.306 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)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 DFVFCZXJTRKRPI-FQEVSTJZSA-N CC(=CCc1c2c(C=CC(C)(C)O2)c(c2C(=O)C[C@@H](c3ccc(cc3O)O)Oc12)O)C NPC19576 Pyroglutamic Acid (2S)-5-oxopyrrolidine-2-carboxylic acid CHEMBL397976 7405 129.04 -0.802 -0.137 -0.692 4.0 4.0 76.48 1.0 1.0 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N OC(=O)[C@@H]1CCC(=N1)O NPC195763 Koparin 3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one CHEMBL1354502 5318834 300.06 -3.47 2.137 2.266 6.0 3.0 100.13 2.0 3.0 InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3 SMOFGXHPWCTYQD-UHFFFAOYSA-N COc1ccc(c(c1O)O)c1coc2c(c1=O)ccc(c2)O NPC195788 Vinblastine n.a. CHEMBL159 13342 810.42 -4.756 3.044 4.059 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-/m0/s1 JXLYSJRDGCGARV-CFWMRBGOSA-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 NPC195954 14(17)-Dehydrocaesalpin F [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL517030 44584000 474.23 -4.301 2.591 3.24 8.0 1.0 112.27 6.0 4.0 InChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3/t17-,19-,21-,22+,23-,25-,26+/m0/s1 PPFRBUXKYCVYTK-GIPIGPSXSA-N C=C1[C@@H]2CC[C@]3(C(C)(C)[C@@H]([C@@H]([C@@H]([C@]3(C)[C@H]2Cc2c1cco2)OC(=O)C)OC(=O)C)OC(=O)C)O NPC196026 Jatrorrhizine Chloride 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-3-one;hydrochloride CHEMBL274346 71730841;371256 337.13 -3.909 3.469 3.104 5.0 1.0 51.16 3.0 4.0 InChI=1S/C20H19NO4.ClH/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;1H JKMUUZMCSNHBAX-UHFFFAOYSA-N COc1ccc2=CC3=C4C=C(C(=O)C=C4CCN3C=c2c1OC)OC.Cl NPC196034 \N 2-(4-bromophenyl)chromen-4-one CHEMBL294099 1686 299.98 -6.097 3.07 4.708 2.0 0.0 30.21 1.0 3.0 InChI=1S/C15H9BrO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H URZUAHXELZUWFE-UHFFFAOYSA-N Brc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 NPC196179 Hinokiflavone 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL291426 5281627 538.09 -4.276 2.38 5.742 10.0 5.0 170.8 4.0 6.0 InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H WTDHMFBJQJSTMH-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O NPC196358 Cyclolaudenol (24S) n.a. CHEMBL376381 101729 440.4 -6.628 5.93 8.219 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/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 IXHACUTUTOCSJE-HWTFXIFRSA-N CC(=C)[C@H](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 NPC196429 4-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-Dihydroxy-10,13-Dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydro-2H-Pyran-2-Yloxy)-Hexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)Furan-2(5H)-One 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL400878 44445808 536.3 -3.454 2.274 2.699 9.0 6.0 152.98 3.0 6.0 InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-11-16-4-5-20-19(28(16,3)21(30)12-17)6-8-27(2)18(7-9-29(20,27)35)15-10-22(31)36-13-15/h10,14,16-21,23-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17+,18+,19-,20+,21+,23-,24+,25+,26-,27+,28-,29-/m0/s1 JDRLOGIHAUBLRR-WFIZCESASA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC196439 3',5-Dihydroxy-4',6,7,8-Tetramethoxyflavone 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7,8-trimethoxychromen-4-one CHEMBL495821 3080750 374.1 -4.0 2.498 2.892 8.0 2.0 107.59 5.0 3.0 InChI=1S/C19H18O8/c1-23-12-6-5-9(7-10(12)20)13-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-13/h5-8,20,22H,1-4H3 DQMSOZCDDAULPH-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)O NPC196449 Calcimycin 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid CHEMBL1256686 11957499 523.27 -3.878 3.639 5.045 9.0 3.0 126.68 7.0 5.0 InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 HIYAVKIYRIFSCZ-CYEMHPAKSA-N C[C@@H]1CC[C@]2([C@H](C)C[C@@H](C)[C@@H]([C@H](C)C(=O)c3ccc[nH]3)O2)O[C@@H]1Cc1nc2c(ccc(c2C(=O)O)NC)o1 NPC196471 12Beta-Hydroxycoroglaucigenin 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL522203 11876182 406.24 -3.516 1.528 1.739 6.0 5.0 114.29 2.0 5.0 InChI=1S/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17+,18-,19+,21-,22+,23-/m0/s1 HTBPPXIZDUWCFX-HGSYIYTCSA-N C[C@]12[C@H](CC[C@@]2([C@@H]2CC[C@H]3C[C@H](CC[C@]3(CO)[C@H]2C[C@H]1O)O)O)C1=CC(=O)OC1 NPC196765 1-Methoxyerythrabyssin Ii (6aR,11aR)-1-methoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL401566 24761044 422.21 -2.812 4.373 7.467 5.0 2.0 68.15 5.0 4.0 InChI=1S/C26H30O5/c1-14(2)6-8-17-20(27)11-10-16-19-13-30-22-12-21(28)18(9-7-15(3)4)25(29-5)23(22)26(19)31-24(16)17/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1 SHSISVOIQZYVQR-AFMDSPMNSA-N CC(=CCc1c(ccc2[C@@H]3COc4cc(c(CC=C(C)C)c(c4[C@@H]3Oc12)OC)O)O)C NPC196921 Sarcandrolide B n.a. CHEMBL1077072 44627381 650.27 -4.663 1.737 2.169 11.0 2.0 170.57 10.0 8.0 InChI=1S/C36H42O11/c1-14(6-7-37)30(41)46-13-35(44)22-10-21(22)33(3)23(35)11-20-18(12-38)32(43)47-36(20)24(33)9-17-16-8-19(16)34(4)26(17)27(36)25(28(39)29(34)40)15(2)31(42)45-5/h6,16,19,21-24,27,29,37-38,40,44H,7-13H2,1-5H3/b14-6+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1 XSXFCNQBVIDKGF-VRBARMLXSA-N OC/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]2CC1=C2[C@@H]3/C(=C(/C(=O)OC)\C)/C(=O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)C)\C NPC196931 Calotropagenin (2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL495033 14134976 404.22 -3.068 1.117 1.682 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/t14-,15+,16-,17+,18+,19+,21+,22+,23-/m0/s1 VRDLGTLMAZPOMK-CSWSNCTRSA-N O=C[C@]12C[C@@H](O)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O NPC196937 (-)-Dihydroclusin (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol CHEMBL469916 332806 404.18 -3.777 2.823 2.551 7.0 2.0 86.61 10.0 3.0 InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1 FDHFWHRGVDRJIK-IRXDYDNUSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1cc(OC)c(c(c1)OC)OC NPC196976 Malabaricone B 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one CHEMBL489354 163001 342.18 -3.367 4.136 5.843 4.0 3.0 77.76 10.0 2.0 InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2 KOAPDMKKECXPHX-UHFFFAOYSA-N Oc1ccc(cc1)CCCCCCCCC(=O)c1c(O)cccc1O NPC197087 Glutamine (2S)-2,5-diamino-5-oxopentanoic acid CHEMBL930 5961;6992086 146.07 -1.023 -1.169 -3.488 5.0 5.0 106.41 4.0 0.0 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N C(CC(=N)O)[C@@H](C(=O)O)N NPC19721 (2R,3R)-3,5,7-Trihydroxy-2-(3,4,5-Trihydroxyphenyl)-2,3-Dihydrochromen-4-One (2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL3348861 161557 320.05 -2.312 -0.313 0.11 8.0 6.0 147.68 1.0 3.0 InChI=1S/C15H12O8/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/h1-4,14-20,22H/t14-,15+/m0/s1 KJXSIXMJHKAJOD-LSDHHAIUSA-N c1c(cc(c(c1O)O)O)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O NPC197239 Levothyroxine (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid CHEMBL1624 5819;25201348 776.69 -2.618 2.412 5.234 5.0 4.0 92.78 5.0 2.0 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 XUIIKFGFIJCVMT-LBPRGKRZSA-N c1c(cc(c(c1I)Oc1cc(c(c(c1)I)O)I)I)C[C@@H](C(=O)O)N NPC197252 Prostratol (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL561966 45268825 460.26 -3.839 4.71 8.267 4.0 2.0 66.76 7.0 3.0 InChI=1S/C30H36O4/c1-18(2)7-10-21-15-22(12-14-26(21)31)28-17-27(32)25-16-23(11-8-19(3)4)29(33)24(30(25)34-28)13-9-20(5)6/h7-9,12,14-16,28,31,33H,10-11,13,17H2,1-6H3/t28-/m0/s1 PEALLWJXGZSLMC-NDEPHWFRSA-N CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc(c(c1)CC=C(C)C)O)C NPC197285 3,5,7-Trihydroxy-2-[4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Chromen-4-One 3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one CHEMBL1222354 9934142 464.1 -3.92 -0.101 0.298 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)32-11-3-7(1-2-9(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/t13-,15-,17+,19-,21-/m1/s1 YLWQTYZKYGNKPI-HMGRVEAOSA-N c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O NPC197316 Acetoside [(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-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL444478 5281800 624.21 -2.315 -0.089 0.643 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-ZLSOWSIRSA-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 NPC197381 UWKQSNNFCGGAFS-XIFFEERXSA-N n.a. n.a. 60838 586.28 -5.028 2.691 4.285 10.0 1.0 114.2 6.0 7.0 InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 UWKQSNNFCGGAFS-XIFFEERXSA-N CCc1c2cc(ccc2nc2-c3cc4c(COC(=O)[C@@]4(CC)O)c(=O)n3Cc12)OC(=O)N1CCC(CC1)N1CCCCC1 NPC197425 5-Hydroxyflavone 5-hydroxy-2-phenylchromen-4-one CHEMBL16807 68112 238.06 -3.688 3.02 3.846 3.0 1.0 50.44 1.0 3.0 InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H IYBLVRRCNVHZQJ-UHFFFAOYSA-N Oc1cccc2c1c(=O)cc(o2)c1ccccc1 NPC19772 OWFZOKHQOUUVKD-PCPMNMFASA-N n.a. n.a. n.a. 366.24 -2.914 1.698 2.755 5.0 1.0 64.99 1.0 4.0 InChI=1S/C36H42O11/c1-14(11-37)6-25(39)46-13-35(44)22-9-21(22)33(3)23(35)10-20-18(12-38)32(43)47-36(20)24(33)8-17-16-7-19(16)34(4)27(17)28(36)26(29(40)30(34)41)15(2)31(42)45-5/h6,16,19,21-24,28,30,37-38,41,44H,7-13H2,1-5H3/b14-6+,26-15-/t16-,19-,21-,22+,23-,24+,28+,30+,33+,34+,35+,36+/m1/s1 OWFZOKHQOUUVKD-PCPMNMFASA-N 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)/CO NPC19834 Falcarinol (3S,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol CHEMBL368712 5469789 244.18 -4.187 4.095 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-/t17-/m0/s1 UGJAEDFOKNAMQD-MQNTZWLQSA-N CCCCCCC/C=C\CC#CC#C[C@H](C=C)O NPC198498 Phaeanthine n.a. CHEMBL445477 73664 622.3 -6.08 4.006 6.483 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-LOYHVIPDSA-N CN1CCc2cc(c3cc2[C@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)OC NPC19890 Hinokinin (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one CHEMBL242011 442879 354.11 -5.778 3.235 3.709 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+/m0/s1 DDWGQGZPYDSYEL-LSDHHAIUSA-N O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC199072 Biotin 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid CHEMBL857 171548 244.09 -3.038 1.246 1.019 5.0 3.0 78.43 5.0 2.0 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 YBJHBAHKTGYVGT-ZKWXMUAHSA-N OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O NPC199100 Bellidifolin 1,5,8-trihydroxy-3-methoxyxanthen-9-one CHEMBL185776 5281623 274.05 -3.472 2.532 2.793 6.0 3.0 100.13 1.0 3.0 InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3 JDIORNFCMMYMLF-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O NPC199209 Methyl Piperate methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate CHEMBL42965 9921021 232.07 -3.976 3.189 2.191 4.0 0.0 44.76 4.0 2.0 InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+ VOZJBFJHMHRLDN-ZUVMSYQZSA-N COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 NPC199335 1-Butyrylphloroglucinol-Beta-D-Glucopyranoside 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one CHEMBL2152488 51357548 358.13 -1.956 0.282 0.199 9.0 6.0 156.91 6.0 2.0 InChI=1S/C16H22O9/c1-2-3-8(19)12-9(20)4-7(18)5-10(12)24-16-15(23)14(22)13(21)11(6-17)25-16/h4-5,11,13-18,20-23H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 WVNHYQZOJMNKPX-YMILTQATSA-N CCCC(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O NPC200085 Naramycin B 4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione CHEMBL1078564 120760 281.16 -1.595 -0.597 0.51 5.0 2.0 83.47 3.0 2.0 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11+,12+/m0/s1 YPHMISFOHDHNIV-GAIPPQHRSA-N C[C@H]1C[C@H](C)C(=O)[C@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O NPC200243 Polysthicol (24S) n.a. CHEMBL225868 44423569 454.42 -6.784 6.075 8.482 1.0 1.0 20.23 6.0 5.0 InChI=1S/C32H54O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h22-27,33H,2,9-20H2,1,3-8H3/t22-,23+,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 SCZACXVTRCZQAH-MOLANHOLSA-N CC[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)C(=C)C NPC200246 Jacareubin 5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one CHEMBL1254294 5281644 326.08 -3.643 2.536 3.92 6.0 3.0 100.13 0.0 4.0 InChI=1S/C18H14O6/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/h3-7,19-20,22H,1-2H3 UCLUVPCGXYTYEK-UHFFFAOYSA-N CC1(C)C=Cc2c(cc3c(c2O)c(=O)c2ccc(c(c2o3)O)O)O1 NPC200333 Acetone propan-2-one CHEMBL14253 180 58.04 1.035 -0.757 -0.264 1.0 0.0 17.07 0.0 0.0 InChI=1S/C3H6O/c1-3(2)4/h1-2H3 CSCPPACGZOOCGX-UHFFFAOYSA-N CC(=O)C NPC200592 Orbiculin A n.a. CHEMBL500894 10627032 578.25 -4.767 3.736 4.957 9.0 0.0 114.43 10.0 5.0 InChI=1S/C33H38O9/c1-19-17-25(38-20(2)34)28(39-21(3)35)32(6)26(40-29(36)22-13-9-7-10-14-22)18-24-27(33(19,32)42-31(24,4)5)41-30(37)23-15-11-8-12-16-23/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24-,25+,26+,27-,28+,32-,33-/m1/s1 KYEKMLQQOXNBSD-HJJCBLRASA-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)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C NPC200618 3-Hydroxymyristic Acid (3R)-3-hydroxytetradecanoic acid CHEMBL1232858 5288266 244.2 -3.775 2.176 4.501 3.0 2.0 57.53 12.0 0.0 InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1 ATRNZOYKSNPPBF-CYBMUJFWSA-N CCCCCCCCCCC[C@H](CC(=O)O)O NPC200694 Isolicoflavonol 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one CHEMBL457679 5318585 354.11 -3.39 2.619 4.463 6.0 4.0 111.13 3.0 3.0 InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3 PGCKDCPTJAQQSQ-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1c(c(=O)c2c(cc(cc2o1)O)O)O)C NPC200745 Diphenylacetylene 2-phenylethynylbenzene CHEMBL223309 10390 178.08 -4.74 4.105 4.391 0.0 0.0 0.0 0.0 2.0 InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H JRXXLCKWQFKACW-UHFFFAOYSA-N c1ccc(cc1)C#Cc1ccccc1 NPC200845 Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate ethyl (9E,12E,15E)-octadeca-9,12,15-trienoate CHEMBL1527567 6371716 306.26 -5.694 4.868 6.013 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-XSHSMGBESA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC NPC201048 (1R,2R,4As,8As)-1-[(E)-5-Hydroxy-3-Methylpent-3-Enyl]-2,5,5,8A-Tetramethyl-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-2-Ol (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol CHEMBL1644112 5471228 308.27 -4.825 4.056 4.513 2.0 2.0 40.46 4.0 2.0 InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1 LEOHDQKUMQKLMP-NUKBDRAPSA-N C/C(=C\CO)/CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O NPC201055 Naloxone (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL80 5284596 327.15 -2.433 0.968 1.816 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/t14-,17+,18+,19-/m1/s1 UZHSEJADLWPNLE-GRGSLBFTSA-N C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O NPC201136 Sideritiflavone 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one CHEMBL312790 155493 360.08 -3.75 2.32 2.731 8.0 3.0 118.59 4.0 3.0 InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3 UWNUJPINKMRKKR-UHFFFAOYSA-N COc1c(c2c(=O)cc(c3ccc(c(c3)O)O)oc2c(c1OC)OC)O NPC20114 Cleistanthin 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one CHEMBL514923 44563408 540.16 -5.993 2.751 3.165 11.0 1.0 120.37 7.0 6.0 InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1 FCOQWUOWHWHTJP-DZXBDMBVSA-N CO[C@H]1[C@H](OC)CO[C@H]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 NPC201356 Pectinolide C [(Z,3S)-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]hept-1-en-3-yl] acetate CHEMBL458475 10038670 268.13 -2.121 2.403 2.379 5.0 1.0 76.74 8.0 1.0 InChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-8-13-12(16)7-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b8-6-/t11-,12-,13-/m0/s1 DYWKRIWLCNEWRY-SHYGTOARSA-N CCCC[C@@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)O)OC(=O)C NPC201404 Besigomsin n.a. CHEMBL403578 3001662 416.18 -3.987 3.272 3.398 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/t12-,23-/m0/s1 ZWRRJEICIPUPHZ-MYODQAERSA-N C[C@H]1Cc2cc3c(c(c2-c2c(cc(c(c2OC)OC)OC)C[C@]1(C)O)OC)OCO3 NPC201662 Cannabigerol 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol CHEMBL497318 5315659 316.24 -3.772 5.139 7.157 2.0 2.0 40.46 9.0 1.0 InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+ QXACEHWTBCFNSA-SFQUDFHCSA-N CCCCCc1cc(c(C/C=C(\C)/CCC=C(C)C)c(c1)O)O NPC201731 Osajin 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one CHEMBL238188 95168 404.16 -2.409 4.058 6.207 5.0 2.0 79.9 3.0 4.0 InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3 DCTLJGWMHPGCOS-UHFFFAOYSA-N CC(=CCc1c(c2c(=O)c(coc2c2C=CC(C)(C)Oc12)c1ccc(cc1)O)O)C NPC201844 Dodecanoate dodecanoic acid CHEMBL108766 3893 200.18 -3.578 2.622 4.793 2.0 1.0 37.3 10.0 0.0 InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)O NPC201908 Calcicolin B n.a. CHEMBL511941 44577319 448.21 -2.83 0.879 1.334 8.0 2.0 127.2 4.0 4.0 InChI=1S/C24H32O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1 VPHPJXZKYUHFDK-AIWHPTMGSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C NPC202146 SVURIXNDRWRAFU-RVLYAHEQSA-N n.a. CHEMBL1592444 6432709 222.2 -3.553 3.593 4.114 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?/m0/s1 SVURIXNDRWRAFU-RVLYAHEQSA-N CC1CCC2C(C)(C)C3CC12CC[C@]3(C)O NPC202521 Annumuricatin C (3S,6S,9S,12S,18S)-12-benzyl-6-(hydroxymethyl)-3-methyl-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone CHEMBL503092 11489828 558.28 -2.519 0.561 -0.263 13.0 6.0 186.04 4.0 3.0 InChI=1S/C27H38N6O7/c1-15(2)22-26(39)31-19(14-34)24(37)29-16(3)27(40)33-11-7-10-20(33)25(38)28-13-21(35)30-18(23(36)32-22)12-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,22,34H,7,10-14H2,1-3H3,(H,28,38)(H,29,37)(H,30,35)(H,31,39)(H,32,36)/t16-,18-,19-,20-,22-/m0/s1 NTRKFALVAIXZGY-OYJIISJGSA-N CC(C)[C@H]1C(=N[C@@H](CO)C(=N[C@@H](C)C(=O)N2CCC[C@H]2C(=NCC(=N[C@@H](Cc2ccccc2)C(=N1)O)O)O)O)O NPC202666 Glycyrrhizin (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-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL441687 14982 822.4 -4.005 2.144 2.586 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-QWBHMCJMSA-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[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 NPC202771 Noscapine (3S)-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 CHEMBL364713 275196 413.15 -3.902 2.571 1.894 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-MSOLQXFVSA-N COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 NPC202828 Sieboldianoside A [(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,4S,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 CHEMBL1910842 57393816 1352.66 -3.052 1.016 1.456 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-IZTHVZRKSA-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]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)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 NPC202839 2-Desmethylcolchicin N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide CHEMBL1080 23757 385.15 -3.375 1.292 0.781 7.0 2.0 94.09 5.0 3.0 InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 DPOVAJCRYIUTBD-HNNXBMFYSA-N CC(=N[C@H]1CCc2cc(c(c(c2-c2ccc(c(=O)cc12)OC)OC)O)OC)O NPC203063 1,2,3-Trihydroxy-Anthraquinone 1,2,3-trihydroxyanthracene-9,10-dione CHEMBL192032 11768 256.04 -3.535 1.587 2.363 5.0 2.0 91.67 0.0 3.0 InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H AHKDJQYHVWSRLT-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O NPC203076 (E)-3-Phenyl-N-(2-Phenylethyl)Prop-2-Enamide (E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide CHEMBL1305393 795855 251.13 -4.193 3.703 3.264 2.0 1.0 29.1 6.0 2.0 InChI=1S/C17H17NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,18,19)/b12-11+ BOSUEWCVNFFBGV-VAWYXSNFSA-N OC(=NCCc1ccccc1)/C=C/c1ccccc1 NPC203124 Octadecyl 1-(3',4'-Dihydroxyphenyl)Propenate octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL471797 5320237 432.32 -5.201 4.117 9.097 4.0 2.0 66.76 20.0 1.0 InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+ QYVZEPLDLPYECM-XUTLUUPISA-N CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O NPC203170 Gelsebamine (3R,3aS,4R,5S,6aS)-3-(diethylaminomethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one CHEMBL503405 16086588 255.18 -0.933 1.578 1.69 4.0 1.0 49.77 5.0 2.0 InChI=1S/C14H25NO3/c1-4-15(5-2)7-10-13-11(8-16)9(3)6-12(13)18-14(10)17/h9-13,16H,4-8H2,1-3H3/t9-,10-,11+,12-,13+/m0/s1 GDLVNWBONOJNFR-IEECTRCBSA-N OC[C@@H]1[C@@H](C)C[C@H]2[C@@H]1[C@H](CN(CC)CC)C(=O)O2 NPC20360 1-O-Acetylrocaglaol [(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate CHEMBL476922 11363545 476.18 -5.572 3.649 4.204 7.0 1.0 83.45 7.0 5.0 InChI=1S/C28H28O7/c1-17(29)34-25-16-22(18-8-6-5-7-9-18)28(19-10-12-20(31-2)13-11-19)27(25,30)26-23(33-4)14-21(32-3)15-24(26)35-28/h5-15,22,25,30H,16H2,1-4H3/t22-,25+,27+,28-/m0/s1 CGFKKPRGWNMNFP-CEYYOHNYSA-N CC(=O)O[C@@H]1C[C@@H](c2ccccc2)[C@@]2(c3ccc(cc3)OC)[C@@]1(c1c(cc(cc1O2)OC)OC)O NPC203719 Vanillin 4-hydroxy-3-methoxybenzaldehyde CHEMBL13883 1183 152.05 -1.516 1.094 1.096 3.0 1.0 46.53 2.0 1.0 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N COc1cc(ccc1O)C=O NPC203754 Cinchonidine (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol CHEMBL533841 101744 294.17 -2.939 2.518 2.46 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-KODHJQJWSA-N C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O NPC203891 Santin 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL161957 5281695 344.09 -3.862 2.631 3.162 7.0 2.0 98.36 4.0 3.0 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3 DWZAJFZEYZIHPO-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC NPC204210 2,4-Dimethylphenol 2,4-dimethylphenol CHEMBL29878 7771 122.07 -1.526 2.399 2.399 1.0 1.0 20.23 0.0 1.0 InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 KUFFULVDNCHOFZ-UHFFFAOYSA-N Cc1ccc(c(c1)C)O NPC204552 PKICXNXDFYYYGH-QWRBDCSPSA-N n.a. CHEMBL3120500 13936707 410.16 -3.634 -0.276 0.565 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-/m0/s1 PKICXNXDFYYYGH-QWRBDCSPSA-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@@H]3C)O)O)O)C)O NPC204617 2,4-Dichlorophenoxyacetic Acid 2-(2,4-dichlorophenoxy)acetic acid CHEMBL367623 1486 219.97 -2.672 1.905 2.639 3.0 1.0 46.53 3.0 1.0 InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) OVSKIKFHRZPJSS-UHFFFAOYSA-N c1cc(c(cc1Cl)Cl)OCC(=O)O NPC204709 Deoxyfuconojirimycin (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol CHEMBL314772 122618 147.09 0.047 -1.406 -1.54 4.0 4.0 72.72 0.0 1.0 InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1 VYOCYWDJTQRZLC-KCDKBNATSA-N C[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O NPC204717 3-[2-(Methylamino)Ethyl]-1H-Indol-5-Ol 3-[2-(methylamino)ethyl]-1H-indol-5-ol CHEMBL277362 150885 190.11 -1.794 0.733 1.07 3.0 3.0 48.05 3.0 2.0 InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3 ASUSBMNYRHGZIG-UHFFFAOYSA-N CNCCc1c[nH]c2ccc(cc12)O NPC20479 Inflexinol n.a. CHEMBL225258 44421641 434.23 -3.534 2.242 2.169 7.0 2.0 110.13 4.0 4.0 InChI=1S/C24H34O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,23-,24+/m1/s1 ZMYDEPIDSFWDLQ-AZPRSEESSA-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)C1=O)O)OC(=O)C)O)OC(=O)C NPC204932 Catechol benzene-1,2-diol CHEMBL280998 289 110.04 0.369 1.002 1.018 2.0 2.0 40.46 0.0 1.0 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Oc1ccccc1O NPC204982 OGFQCMFLQIYVSQ-KLBPJQLPSA-N n.a. n.a. 91481131 286.07 -1.516 -0.041 0.53 8.0 5.0 136.68 3.0 2.0 InChI=1S/C12H14O8/c13-7-2-1-5(3-6(7)11(17)18)20-12-10(16)9(15)8(14)4-19-12/h1-3,8-10,12-16H,4H2,(H,17,18)/t8-,9+,10-,12+/m1/s1 OGFQCMFLQIYVSQ-KLBPJQLPSA-N c1cc(c(cc1O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C(=O)O)O NPC204985 5,7-Dihydroxy-3-(4-Hydroxyphenyl)-6,8-Bis(3-Methylbut-2-Enyl)Chromen-4-One 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL494252 480783 406.18 -3.119 3.238 6.321 5.0 3.0 90.9 5.0 3.0 InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3 UCHYSPNEUSDFQR-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C NPC205172 Alvaradoin F [(2R,3R,4R,5R,6R)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate CHEMBL229574 44424597 430.13 -2.777 1.45 3.123 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-MGOVIWOVSA-N CC(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O NPC205213 Triclosan 5-chloro-2-(2,4-dichlorophenoxy)phenol CHEMBL849 5564 287.95 -5.528 3.378 4.885 2.0 1.0 29.46 2.0 2.0 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N c1cc(c(cc1Cl)Cl)Oc1ccc(cc1O)Cl NPC205534 Eriocalyxin B n.a. CHEMBL2088267 16202215 344.16 -3.913 1.085 1.534 5.0 2.0 83.83 0.0 6.0 InChI=1S/C20H24O5/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/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1 RTIKCEKESDRWAE-UJVKWQRCSA-N C=C1[C@@H]2CC[C@H]3[C@]45CO[C@]([C@H]([C@@H]5C(C)(C)C=CC4=O)O)([C@]3(C2)C1=O)O NPC205797 (+)-Calanolide A n.a. CHEMBL267447 64972 370.18 -3.412 4.426 5.345 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-FMTVUPSXSA-N CCCc1cc(=O)oc2c1c1c(C=CC(C)(C)O1)c1c2[C@H]([C@H](C)[C@@H](C)O1)O NPC2058 6-(3-Hydroxy-4-Methoxystyryl)-4-Methoxy-2H-Pyran-2-One 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxypyran-2-one CHEMBL1164430 11680638 274.08 -3.558 2.628 2.222 5.0 1.0 68.9 4.0 2.0 InChI=1S/C15H14O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h3-9,16H,1-2H3/b5-3+ OCZUPEYJZNWTBK-HWKANZROSA-N COc1cc(/C=C/c2ccc(c(c2)O)OC)oc(=O)c1 NPC206061 Rocaglamide (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide CHEMBL438139 331783 505.21 -4.695 3.208 3.206 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+/m1/s1 DAPAQENNNINUPW-IDAMAFBJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC NPC206095 4,5-Dicaffeoylquinic Acid (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL177126 6474309 516.13 -2.068 0.741 1.728 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(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 UFCLZKMFXSILNL-RVXRWRFUSA-N O=C(O[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC206148 Oroidin N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide CHEMBL397591 6312649 386.93 -2.841 1.835 1.685 6.0 5.0 100.32 5.0 2.0 InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+ QKJAXHBFQSBDAR-OWOJBTEDSA-N C(=C\c1c[nH]c(=N)[nH]1)/CNC(=O)c1cc(c(Br)[nH]1)Br NPC206264 Esculin 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CHEMBL482581 5281417 340.08 -1.864 -0.489 -0.622 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)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N c1cc(=O)oc2cc(c(cc12)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O NPC206341 Benzyl (E)-P-Coumarate benzyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1095574 10083644 254.09 -3.261 4.408 3.494 3.0 1.0 46.53 5.0 2.0 InChI=1S/C16H14O3/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h1-11,17H,12H2/b11-8+ RGZZCZQQPNJCPO-DHZHZOJOSA-N O=C(OCc1ccccc1)/C=C/c1ccc(cc1)O NPC206372 Tamsulosin 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide CHEMBL836 129211 408.17 -3.226 2.127 2.09 7.0 3.0 99.88 11.0 2.0 InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 DRHKJLXJIQTDTD-OAHLLOKOSA-N CCOc1ccccc1OCCN[C@H](C)Cc1ccc(c(c1)S(=O)(=O)N)OC NPC206525 Cirrhopetalanthrin 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol CHEMBL369741 442695 480.16 -7.426 3.698 6.486 6.0 4.0 99.38 3.0 6.0 InChI=1S/C30H24O6/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/h3,5-7,9-14,31-34H,4,8H2,1-2H3 LCCDZCVHGDFKNQ-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC NPC206737 Schisanhenol n.a. CHEMBL490125 73057 402.2 -4.84 3.72 4.316 6.0 1.0 66.38 5.0 3.0 InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1 FYSHYFPJBONYCQ-QWHCGFSZSA-N COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c(c(c3)OC)OC NPC206800 Cinnamic Acid (E)-3-phenylprop-2-enoic acid CHEMBL27246 444539 148.05 -2.615 1.527 1.97 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-VOTSOKGWSA-N c1ccc(cc1)/C=C/C(=O)O NPC206876 1,2-Dimethoxybenzene 1,2-dimethoxybenzene CHEMBL1668603 7043 138.07 -1.868 1.565 1.682 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 ABDKAPXRBAPSQN-UHFFFAOYSA-N COc1ccccc1OC NPC207114 Aguerin B [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate CHEMBL520721 155102 330.15 -2.977 2.221 1.204 5.0 1.0 72.83 3.0 3.0 InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1 ZGDWDAMVZDRRQA-NQLMQOPMSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(=C)C NPC207541 Piperlonguminine (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide CHEMBL253973 5320621 273.14 -4.339 3.559 2.962 4.0 1.0 47.56 6.0 2.0 InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ WHAAPCGHVWVUEX-GGWOSOGESA-N CC(C)CN=C(/C=C/C=C/c1ccc2c(c1)OCO2)O NPC207554 Tryptanthrin indolo[2,1-b]quinazoline-6,12-dione CHEMBL306946 73549 248.06 -4.808 2.124 2.183 4.0 0.0 51.96 0.0 4.0 InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H VQQVWGVXDIPORV-UHFFFAOYSA-N c1ccc2c(c1)c(=O)n1-c3ccccc3C(=O)c1n2 NPC207584 5-Methoxypodophyllotoxin (5R,5aR,8aR,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL292945 3035544 444.14 -3.394 1.811 1.437 9.0 1.0 101.91 5.0 5.0 InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12-,16+,17-,19+/m0/s1 PDQAOYGENRRPQO-UXDKQJBESA-N COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(c(c2[C@@H]([C@H]2COC(=O)[C@H]12)O)OC)OCO3 NPC207675 (3S,6R,10R,13E,16S)-10-[(4-Methoxyphenyl)Methyl]-6-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 (3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-6-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 CHEMBL1975251 5468424 620.31 -5.396 4.032 4.827 10.0 1.0 132.89 8.0 4.0 InChI=1S/C35H44N2O8/c1-21(2)18-29-35(41)43-28(23(4)31-32(45-31)25-10-7-6-8-11-25)12-9-13-30(38)37-27(19-24-14-16-26(42-5)17-15-24)33(39)36-20-22(3)34(40)44-29/h6-11,13-17,21-23,27-29,31-32H,12,18-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+/t22-,23+,27-,28+,29+,31-,32-/m1/s1 YFGZFQNBPSCWPN-FOLMERSESA-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@H]1O[C@@H]1c1ccccc1)C NPC207732 Taccabulin A 1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one CHEMBL3092474 72702319 1072.55 -3.144 2.288 2.532 22.0 12.0 342.9 10.0 10.0 InChI=1S/C19H22O6/c1-22-13-10-18(24-3)14(19(11-13)25-4)6-7-15(20)12-5-8-17(23-2)16(21)9-12/h5,8-11,21H,6-7H2,1-4H3 GCROVFAGFAHOEX-UHFFFAOYSA-N COc1cc(c(CCC(=O)c2ccc(c(c2)O)OC)c(c1)OC)OC NPC207757 14-(R)-2-Hydroxyl-3,9,10-Trimethoxytetrahyrdooxyprotoberberine (13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol CHEMBL2334892 71261649 236.18 -3.891 3.055 3.423 2.0 1.0 37.3 1.0 2.0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)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/t16-/m1/s1 KDFKJOFJHSVROC-MRXNPFEDSA-N COc1ccc2C[C@@H]3c4cc(c(cc4CCN3Cc2c1OC)OC)O NPC207819 Bastadin 13 n.a. CHEMBL445712 23426999 1144.82 -3.626 3.963 5.74 21.0 9.0 307.61 42.0 1.0 InChI=1S/C34H28Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-34(46)26(42-48)14-20-10-22(36)31(44)30(16-20)50-32-23(37)11-19(12-24(32)38)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,45)(H,40,46)/b41-25+,42-26+ XNGIESBQQZJDTL-RIVOPQIESA-N O/N=C/1\Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)C/C(=N\O)/C(=NCCc2ccc(Oc3cc(CCN=C1O)ccc3O)c(Br)c2)O)O NPC207824 Norarmepavine 4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol CHEMBL453038 6999736 798.48 -3.176 2.719 2.676 14.0 9.0 236.06 10.0 6.0 InChI=1S/C18H21NO3/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/h3-6,10-11,16,19-20H,7-9H2,1-2H3/t16-/m0/s1 NKBBUUNAVOMVER-INIZCTEOSA-N COc1cc2[C@@H](NCCc2cc1OC)Cc1ccc(cc1)O NPC207845 DZHYECDDAAWKHM-VHFHZVDJSA-N n.a. CHEMBL3581712 n.a. 229.07 -2.598 0.953 1.346 4.0 2.0 70.42 3.0 2.0 InChI=1S/C42H70O14/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/h20-21,23-37,44-52H,1,10-18H2,2-9H3/t20-,21-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1 DZHYECDDAAWKHM-VHFHZVDJSA-N C[C@]([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)C[C@@H](O)[C@@H](C2(C)C)O)C)(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)CCC(=O)C(=C)C NPC207892 Bicolosin C (6aR,11aR)-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1835717 56682289 302.04 -3.671 1.767 2.155 7.0 5.0 131.36 1.0 3.0 InChI=1S/C26H30O5/c1-15(2)6-5-7-16(3)8-10-19-21(28)13-23(29-4)24-25(19)30-14-20-18-11-9-17(27)12-22(18)31-26(20)24/h6,8-9,11-13,20,26-28H,5,7,10,14H2,1-4H3/b16-8+/t20-,26+/m0/s1 KQOZBCGTGONGDN-UJVMDJEKSA-N COc1cc(O)c(c2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3)O)C/C=C(/CCC=C(C)C)\C NPC20791 Quercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CHEMBL50 5280343 488.35 -4.005 4.341 4.444 5.0 4.0 97.99 1.0 5.0 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O NPC208022 2-Aminophenoxazin-3-One 2-aminophenoxazin-3-one CHEMBL146710 72725 370.11 -3.786 2.763 3.03 7.0 3.0 109.36 4.0 3.0 InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 RDJXPXHQENRCNG-UHFFFAOYSA-N O=c1cc2oc3ccccc3nc2cc1N NPC208193 Deslanoside 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 CHEMBL1614 28620 374.1 -4.042 2.517 2.884 8.0 2.0 107.59 5.0 3.0 InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1 OBATZBGFDSVCJD-LALPQLPRSA-N OC[C@H]1O[C@@H](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]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 NPC208280 Glyburide 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide CHEMBL472 3488 276.13 -5.154 3.728 4.703 3.0 1.0 37.91 1.0 4.0 InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) ZNNLBTZKUZBEKO-UHFFFAOYSA-N COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCCCC1)O)O)Cl NPC208284 9-Methoxy-5,11-Dimethyl-6H-Pyrido[4,3-B]Carbazole 9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole CHEMBL19954 72512 406.18 -3.324 4.509 6.207 5.0 2.0 68.15 2.0 5.0 InChI=1S/C18H16N2O/c1-10-15-9-19-7-6-13(15)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3 BKRMCDAOAQWNTG-UHFFFAOYSA-N COc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C NPC20829 Erysubin E n.a. CHEMBL1086764 637080 538.26 -4.63 3.158 4.26 8.0 1.0 108.36 10.0 4.0 InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1 CMHGFGMNRHHGSN-UKILVPOCSA-N CC(=CCc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)O)C NPC208477 Ginsenoside Rd (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-(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-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL473659 11679800 370.14 -4.516 2.086 2.762 6.0 2.0 85.22 2.0 4.0 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-IWFVLDDISA-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]([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 NPC208543 KBVXOECUNSNMHD-OVSWLWIGSA-N n.a. n.a. 127039492 660.35 -4.004 2.415 4.663 11.0 5.0 183.35 16.0 4.0 InChI=1S/C36H52O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-26(39)46-31-27-30-33(20-37,47-30)32(41)36(44)25(19-22(4)28(36)40)35(27,43)23(5)29(45-24(6)38)34(31,42)21(2)3/h15-19,23,25,27,29-32,37,41-44H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25+,27+,29-,30+,31-,32-,33+,34+,35+,36-/m1/s1 KBVXOECUNSNMHD-OVSWLWIGSA-N CCCCCCCCC/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 NPC208553 Paclitaxel n.a. CHEMBL428647 36314 853.33 -4.372 2.518 3.766 15.0 4.0 221.29 15.0 7.0 InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 RCINICONZNJXQF-MZXODVADSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](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 NPC208650 Ginsenoside Rb1 (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)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 CHEMBL501515 9898279 1108.6 -2.598 2.284 1.921 23.0 15.0 377.29 16.0 8.0 InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,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-,49-,51-,52+,53+,54-/m0/s1 GZYPWOGIYAIIPV-JBDTYSNRSA-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]3O[C@H](CO)[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 NPC208760 Acetosyringone 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone CHEMBL224146 17198 196.07 -2.003 1.295 1.139 4.0 1.0 55.76 3.0 1.0 InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 OJOBTAOGJIWAGB-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C(=O)C NPC2088 Allicin 3-prop-2-enylsulfinylsulfanylprop-1-ene CHEMBL359965 65036 162.02 -1.556 0.503 1.325 1.0 0.0 23.06 5.0 0.0 InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 JDLKFOPOAOFWQN-UHFFFAOYSA-N C=CCSS(=O)CC=C NPC208806 Damnacanthal 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde CHEMBL212948 2948 282.05 -5.603 2.469 3.408 5.0 1.0 80.67 2.0 3.0 InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3 IPDMWUNUULAXLU-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O NPC208998 NWNMAVFXIRDAPM-RELKVJPISA-N n.a. CHEMBL1080347 10883790 396.18 -3.425 0.177 0.648 8.0 4.0 141.36 0.0 4.0 InChI=1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12+,13-,14+,15+,16-,18-,19+,20-/m0/s1 NWNMAVFXIRDAPM-RELKVJPISA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]1([C@@H]2[C@@H](O)[C@@H]([C@@H]3C)O)C)O)O)C)O NPC209364 Gedunin n.a. CHEMBL465226 12004512 379.18 -4.391 3.588 5.072 5.0 4.0 81.95 2.0 4.0 InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 YJXDGWUNRYLINJ-BHAPSIHVSA-N CC(=O)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)O[C@H]([C@@]3(CC2)C)c1ccoc1)C NPC209377 Korupensamine A (1R,3R)-5-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol CHEMBL487392 392421 262.07 -4.271 2.696 3.091 4.0 2.0 65.45 1.0 4.0 InChI=1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/t12-,13-/m1/s1 JOXWHCNNDTWJPX-CHWSQXEVSA-N COc1cc(C)cc2c1c(O)ccc2c1c(O)cc(c2c1C[C@@H](C)N[C@@H]2C)O NPC209389 Indigo (2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one CHEMBL599552 5318432 430.13 -4.111 1.642 3.034 9.0 6.0 156.91 3.0 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/b14-13+ COHYTHOBJLSHDF-BUHFOSPRSA-N O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2 NPC209393 Alvaradoin E [(2S,3R,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate CHEMBL549820 16736655 412.12 -4.707 2.776 2.415 8.0 2.0 95.84 4.0 5.0 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+/m0/s1 ANCSMTDJGPZSRP-ZKQYTOOUSA-N CC(=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O NPC209463 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-Amino-10-Chloro-2-Hydroxydecanoyl]Amino]-3-Hydroxypropanoyl]-Methylamino]-3-Methylbutanoyl]Amino]-4-(4-Hydroxyphenyl)Butanoic Acid (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid CHEMBL3188512 46902107 506.19 -5.067 3.495 3.773 8.0 1.0 92.68 8.0 5.0 InChI=1S/C29H47ClN4O8/c1-18(2)24(26(38)32-22(29(41)42)15-12-19-10-13-20(36)14-11-19)34(3)28(40)23(17-35)33-27(39)25(37)21(31)9-7-5-4-6-8-16-30/h10-11,13-14,18,21-25,35-37H,4-9,12,15-17,31H2,1-3H3,(H,32,38)(H,33,39)(H,41,42)/t21-,22+,23+,24+,25+/m1/s1 QYOGCHNVZHLFTR-RYWAYVEBSA-N ClCCCCCCC[C@H]([C@@H](C(=N[C@H](C(=O)N([C@H](C(=N[C@H](C(=O)O)CCc1ccc(cc1)O)O)C(C)C)C)CO)O)O)N NPC209525 Deoxyadenosine (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol CHEMBL449329 13730 752.22 -3.431 -0.097 0.934 19.0 9.0 301.8 13.0 5.0 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-RRKCRQDMSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N NPC209560 Formononetin 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL242341 5280378 196.07 -1.434 0.942 0.268 4.0 2.0 62.22 3.0 2.0 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O NPC209614 3'-O-Methyl-5'-Methoxydiplacone (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL463842 24854123 430.34 -4.665 4.864 4.989 3.0 3.0 60.69 6.0 4.0 InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/b16-9+/t21-/m0/s1 UPBJEHBYZUPVDF-JUALLIRVSA-N COc1cc(cc(c1O)OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC209666 BJDCWCLMFKKGEE-UHFFFAOYSA-N n.a. CHEMBL600715 540327 238.19 -1.174 2.407 2.295 2.0 2.0 40.46 0.0 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 BJDCWCLMFKKGEE-UHFFFAOYSA-N OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3 NPC210003 Apigetrin 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL487017 5280704 432.11 -3.964 0.829 1.337 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-QNDFHXLGSA-N c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O NPC210216 Miltipolone n.a. CHEMBL1761193 10086184 300.17 -4.019 2.578 3.282 3.0 1.0 46.53 0.0 5.0 InChI=1S/C19H24O3/c1-11-7-12-13(8-14(20)17(11)21)19-6-4-5-18(2,3)16(19)9-15(12)22-10-19/h7-8,15-16H,4-6,9-10H2,1-3H3,(H,20,21)/t15-,16-,19-/m0/s1 QCERTNNJMAPQRG-BXWFABGCSA-N O=c1c(O)cc2c(cc1C)[C@H]1OC[C@]32CCCC([C@@H]3C1)(C)C NPC210330 Prismatomerin n.a. CHEMBL250261 23625548 368.09 -3.808 2.452 2.687 7.0 1.0 91.29 3.0 5.0 InChI=1S/C20H16O7/c1-24-17(22)14-9-25-19-15-12(14)6-7-20(15)16(26-19)13(18(23)27-20)8-10-2-4-11(21)5-3-10/h2-9,12,15-16,19,21H,1H3/b13-8+/t12-,15-,16+,19-,20+/m1/s1 CAASUWFDLSGDTI-WEZSCGFBSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@]13[C@H](/C(=C\c3ccc(cc3)O)/C(=O)O1)O2 NPC210354 (-)-Yatein (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one CHEMBL471067 442835 400.15 -4.995 3.255 3.178 7.0 0.0 72.45 7.0 4.0 InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1 GMLDZDDTZKXJLU-JKSUJKDBSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC NPC210437 Tetrahydropalmatine (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline CHEMBL487182 72301 355.18 -2.674 3.025 2.627 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-/m0/s1 AEQDJSLRWYMAQI-KRWDZBQOSA-N COc1ccc2C[C@H]3c4cc(c(cc4CCN3Cc2c1OC)OC)OC NPC210460 Phellopterin 4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one CHEMBL452751 98608 300.1 -4.62 3.437 4.04 5.0 0.0 61.81 4.0 3.0 InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 BMLZFLQMBMYVHG-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC=C(C)C NPC210531 (+)-Goniofufurone (2R,3S,3aR,6aR)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one CHEMBL1171386 11096987 250.08 -1.624 0.916 0.765 5.0 2.0 75.99 2.0 3.0 InChI=1S/C13H14O5/c14-9-6-8-12(18-9)11(16)13(17-8)10(15)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10-,11-,12+,13-/m1/s1 OGSSCWFZICJOMO-ZGYLKHSLSA-N c1ccc(cc1)[C@H]([C@@H]1[C@@H]([C@@H]2[C@@H](CC(=O)O2)O1)O)O NPC210642 [(5R,5Ar,8Ar,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,8aR,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 CHEMBL1409147 164791 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-NZYDNVMFSA-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 NPC210881 BVFRTQOQLFIUFZ-UHFFFAOYSA-N n.a. n.a. 102316541 350.15 -3.638 3.861 4.227 4.0 3.0 69.92 6.0 3.0 InChI=1S/C22H22O4/c1-26-22-14-17(6-5-15-3-2-4-19(24)11-15)13-21(25)20(22)12-16-7-9-18(23)10-8-16/h2-4,7-11,13-14,23-25H,5-6,12H2,1H3 BVFRTQOQLFIUFZ-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)O)cc(c1Cc1ccc(cc1)O)O NPC210918 Neolitsine n.a. CHEMBL404684 10064778 323.12 -4.548 2.771 3.634 5.0 0.0 40.16 0.0 6.0 InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/p+1/t13-/m0/s1 GKEOKAJRKHTDOS-ZDUSSCGKSA-N C[NH+]1CCc2cc3c(c4-c5cc6c(cc5C[C@H]1c24)OCO6)OCO3 NPC211179 8Beta-Hydroxy-Delta9-Tetrahydrocannabinol (6aR,8R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol CHEMBL3586105 169652 330.22 -2.829 4.4 5.876 3.0 2.0 49.69 4.0 3.0 InChI=1S/C21H30O3/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/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17-/m1/s1 INKUWBOHCFHXTJ-BRWVUGGUSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)[C@@H](C1)O)(C)C NPC211230 Tingenin B (6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione CHEMBL402975 73147 436.26 -4.278 2.929 4.261 4.0 3.0 77.76 0.0 5.0 InChI=1S/C28H36O4/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/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1 QIRUFAFQGKOTKA-ZRWKYKNNSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C NPC212142 Schweinfurthin F 5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL376007 16721018 478.27 -3.383 4.261 6.357 5.0 3.0 79.15 5.0 4.0 InChI=1S/C30H38O5/c1-18(2)7-10-22-23(31)14-20(15-24(22)32)9-8-19-13-21-17-26-29(3,4)27(33)11-12-30(26,5)35-28(21)25(16-19)34-6/h7-9,13-16,26-27,31-33H,10-12,17H2,1-6H3/b9-8+/t26-,27-,30-/m1/s1 BUFNPAYKUGAAAO-HLULBIOLSA-N CC(=CCc1c(cc(/C=C/c2cc3C[C@@H]4C(C)(C)[C@@H](CC[C@@]4(C)Oc3c(c2)OC)O)cc1O)O)C NPC212257 Caesalpinin C [(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate CHEMBL465802 11165955 416.22 -4.292 2.914 3.445 6.0 1.0 85.97 4.0 4.0 InChI=1S/C24H32O6/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/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1 MYVHVFGKOZGBLW-RAMHWAOYSA-N C=C1[C@@H]2CC[C@]3(C(C)(C)[C@@H](C[C@@H]([C@]3(C)[C@H]2Cc2c1cco2)OC(=O)C)OC(=O)C)O NPC212415 Beta-Lapachone 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione CHEMBL15192 3885 242.09 -3.398 3.309 4.222 3.0 2.0 49.69 0.0 3.0 InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 QZPQTZZNNJUOLS-UHFFFAOYSA-N O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2 NPC212551 Cyclic Adenosine Monophosphate (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol CHEMBL316966 6076 329.05 -1.634 -1.106 -2.092 11.0 3.0 152.41 1.0 4.0 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N NPC212699 Arenastatin A (3S,10R,13E,16S)-10-[(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 CHEMBL264224 9938734 606.29 -5.101 3.936 4.438 10.0 1.0 132.89 8.0 4.0 InChI=1S/C34H42N2O8/c1-21(2)19-28-34(40)43-27(22(3)31-32(44-31)24-9-6-5-7-10-24)11-8-12-29(37)36-26(33(39)35-18-17-30(38)42-28)20-23-13-15-25(41-4)16-14-23/h5-10,12-16,21-22,26-28,31-32H,11,17-20H2,1-4H3,(H,35,39)(H,36,37)/b12-8+/t22-,26+,27-,28-,31+,32+/m0/s1 GPUHMLPBKTYERL-DEIZWQRYSA-N CC(C)C[C@H]1C(=O)O[C@@H](C/C=C/C(=N[C@H](Cc2ccc(cc2)OC)C(=NCCC(=O)O1)O)O)[C@H](C)[C@@H]1[C@@H](c2ccccc2)O1 NPC212808 Methyl 3-Ethenyl-4-[[6-[4-(4-Hydroxyphenyl)-2-Oxobutyl]-4-Oxooxan-2-Yl]Methyl]-2-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-3,4-Dihydro-2H-Pyran-5-Carboxylate methyl 3-ethenyl-4-[[6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate CHEMBL1606388 434883 620.25 -1.251 0.937 -0.239 13.0 5.0 198.51 13.0 4.0 InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3 BAKYVUHOODEWGV-UHFFFAOYSA-N C=CC1C(OC=C(C1CC1CC(=O)CC(O1)CC(=O)CCc1ccc(cc1)O)C(=O)OC)OC1OC(CO)C(C(C1O)O)O NPC212866 Enniatin B (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone CHEMBL469036 164754 639.41 -3.746 2.048 4.109 12.0 0.0 139.83 6.0 1.0 InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 MIZMDSVSLSIMSC-VYLWARHZSA-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)C)C NPC213 Oxedrine 4-[1-hydroxy-2-(methylamino)ethyl]phenol CHEMBL33720 7172 167.09 -1.928 0.174 -0.223 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 YRCWQPVGYLYSOX-UHFFFAOYSA-N CNCC(c1ccc(cc1)O)O NPC21302 (+)-Miliusane Iii (1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione CHEMBL381859 11666935 322.18 -3.925 1.425 2.221 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+/m1/s1 UPYNJRPEKOAWTJ-LDNVJGTESA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@@H](CC2=O)O)/CCC=C(C)C NPC21305 Xanthokeismins A (E)-1-[2,4-dihydroxy-3-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL503569 24970763 408.19 -3.75 3.091 4.284 5.0 4.0 97.99 8.0 2.0 InChI=1S/C25H28O5/c1-17(5-4-16-25(2,3)30)6-12-20-23(28)15-13-21(24(20)29)22(27)14-9-18-7-10-19(26)11-8-18/h4,6-11,13-16,26,28-30H,5,12H2,1-3H3/b14-9+,16-4+,17-6+ QJCKCZSARZRFFO-OILXWVNISA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/C/C=C/C(O)(C)C NPC213058 PGOYMURMZNDHNS-YGUUOLNVSA-N n.a. n.a. 12302577 472.36 -3.787 4.109 5.038 4.0 3.0 77.76 2.0 5.0 InChI=1S/C30H48O4/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/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27+,28+,29+,30-/m0/s1 PGOYMURMZNDHNS-YGUUOLNVSA-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]2C1)C(=O)O NPC213178 Etiocholanolone (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one CHEMBL85799 5880 290.22 -4.233 3.658 3.775 2.0 1.0 37.3 0.0 4.0 InChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 QGXBDMJGAMFCBF-BNSUEQOYSA-N O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C NPC213197 Fraxine 7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CHEMBL293864 5273568 370.09 -1.591 -0.624 -0.571 10.0 5.0 159.05 4.0 3.0 InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 CRSFLLTWRCYNNX-QBNNUVSCSA-N COc1cc2ccc(=O)oc2c(c1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC213222 QFJCIRLUMZQUOT-HPLJOQBZSA-N n.a. n.a. 5284616 2060.82 1.065 2.537 -11.802 61.0 39.0 1102.4 76.0 1.0 InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 QFJCIRLUMZQUOT-HPLJOQBZSA-N C[C@@H]1/C=C/C=C/C=C(\C)/[C@H](C[C@@H]2CC[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)/[C@H]([C@H](C(=O)[C@H](C)C1)OC)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)(O)O2)OC NPC213552 P-Hydroxyphenethyl Trans-Ferulate 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL481245 637308 314.12 -3.528 3.636 3.227 5.0 2.0 75.99 7.0 2.0 InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+ JMSFLLZUCIXALN-WEVVVXLNSA-N COc1cc(/C=C/C(=O)OCCc2ccc(cc2)O)ccc1O NPC213761 Cinobufotalin n.a. CHEMBL517341 259776 458.23 -3.825 1.802 2.117 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-ZNCGZLKOSA-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 NPC213876 2-Azaniumyl-3-[(2-Azaniumyl-2-Carboxylatoethyl)Disulfanyl]Propanoate 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate CHEMBL366563 24798687;595 240.02 -2.891 -0.329 -4.563 6.0 6.0 126.64 7.0 0.0 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) LEVWYRKDKASIDU-UHFFFAOYSA-N C(C(C(=O)O)N)SSCC(C(=O)O)N NPC213896 Nymphaeol A (2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL223256 639465 424.19 -3.033 3.638 5.547 6.0 4.0 107.22 6.0 3.0 InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1 XCYSQFHYFNWYFP-CEMXSPGASA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CCC=C(C)C NPC213936 Lakoochin B 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL465156 6479925 446.25 -2.132 4.973 7.817 4.0 3.0 73.83 8.0 3.0 InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7,9-12,15-17,30-32H,6,8,13-14H2,1-5H3/b20-10+ SYIDABHGIYOYPG-KEBDBYFISA-N C/C(=C\Cc1c(O)cc(c(c1c1cc2c(o1)cc(cc2)O)CC=C(C)C)O)/CCC=C(C)C NPC214036 Piplartine 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one CHEMBL465843 637858 317.13 -3.512 1.916 2.14 6.0 0.0 65.07 6.0 2.0 InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ VABYUUZNAVQNPG-BQYQJAHWSA-N COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC NPC214125 CULUKMPMGVXCEI-VHSXEESVSA-N n.a. CHEMBL1085045 670971 204.13 0.134 0.852 0.703 3.0 0.0 25.24 0.0 3.0 InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 CULUKMPMGVXCEI-VHSXEESVSA-N CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1 NPC214138 2-(3,4-Dihydroxyphenyl)-5,6,7-Trihydroxy-3-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one CHEMBL478439 5320475 332.05 -3.541 1.249 1.957 8.0 5.0 140.59 2.0 3.0 InChI=1S/C16H12O8/c1-23-16-14(22)11-10(5-9(19)12(20)13(11)21)24-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3 QZAXKZRZMAXPSF-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)O)c1ccc(c(c1)O)O NPC214264 Makisterone A (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL255034 12312690 494.32 -2.963 0.673 1.989 7.0 6.0 138.45 5.0 4.0 InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1 IJRBORPEVKCEQD-JMQWOFAPSA-N C[C@H](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]3CC[C@]12C)O)O)O)O)O)C(C)(C)O NPC21429 Rutaecarpine n.a. CHEMBL85139 65752 287.11 -5.597 3.501 3.611 4.0 1.0 50.68 0.0 5.0 InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 ACVGWSKVRYFWRP-UHFFFAOYSA-N O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2 NPC214610 Azelaic Acid hydron;nonanedioate CHEMBL1238 19347555;2266 188.1 -1.49 3.609 1.216 4.0 2.0 74.6 8.0 0.0 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N C(CCCC(=O)O)CCCC(=O)O NPC214629 Codeinone (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL257627 5459910 297.14 -2.124 0.997 1.533 4.0 0.0 38.77 1.0 5.0 InChI=1S/C18H19NO3/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,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 XYYVYLMBEZUESM-CMKMFDCUSA-N CN1CC[C@]23[C@H]4C=CC(=O)[C@@H]3Oc3c(ccc(C[C@@H]14)c23)OC NPC21471 Ambrosin (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione CHEMBL115843 92119 246.13 -3.32 1.995 2.121 3.0 0.0 43.37 0.0 3.0 InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 IFXGCKRDLITNAU-JHSUYXJUSA-N C[C@H]1CC[C@H]2C(=C)C(=O)O[C@H]2[C@@]2(C)[C@H]1C=CC2=O NPC214770 Cycloartenone n.a. CHEMBL226084 12305360 424.37 -6.819 5.821 8.136 1.0 0.0 17.07 4.0 5.0 InChI=1S/C30H48O/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/h9,21-24H,8,10-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29-,30+/m1/s1 NAJCQAAOHKVCES-ZZOQNIIDSA-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)CCC(=O)C2(C)C)C)C)C NPC215008 Naphthoquinone naphthalene-1,4-dione CHEMBL55934 8530 158.04 -2.783 1.49 1.625 2.0 0.0 34.14 0.0 2.0 InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H FRASJONUBLZVQX-UHFFFAOYSA-N c1ccc2c(c1)C(=O)C=CC2=O NPC215364 WSXLFQQZQWNCIS-OPOAMCISSA-N n.a. CHEMBL512307 24970923 360.16 -3.545 1.916 1.773 6.0 2.0 89.13 1.0 3.0 InChI=1S/C20H24O6/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,26-23)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 WSXLFQQZQWNCIS-OPOAMCISSA-N C/C/1=C\[C@H]2[C@H](CC[C@@](C)(/C=C/CC3=C[C@@H](C1)OC3=O)OO)C(=C)C(=O)O2 NPC215445 O-Phenylhydroxylamine O-phenylhydroxylamine CHEMBL1213940 2794249 109.05 -0.307 0.696 0.853 2.0 2.0 35.25 1.0 1.0 InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2 UOKZUTXLHRTLFH-UHFFFAOYSA-N NOc1ccccc1 NPC215584 Elliptecine 5,11-dimethyl-6H-pyrido[4,3-b]carbazole CHEMBL123 3213 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 CTSPAMFJBXKSOY-UHFFFAOYSA-N Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C NPC215892 TYLVGQKNNUHXIP-DIYBZAJCSA-N n.a. CHEMBL500852 14355298 811.32 -4.604 2.092 3.523 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-DIYBZAJCSA-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(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O NPC215893 XEQHVCXFKPCQNM-PMHNSBFUSA-N n.a. CHEMBL3358080 71722009 318.22 -3.216 2.045 2.133 3.0 2.0 57.53 2.0 4.0 InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19-,20+/m1/s1 XEQHVCXFKPCQNM-PMHNSBFUSA-N OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C NPC216122 2,4-Dichlorobenzoic Acid 2,4-dichlorobenzoic acid CHEMBL1492029 5787 189.96 -2.468 2.069 2.981 2.0 1.0 37.3 1.0 1.0 InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) ATCRIUVQKHMXSH-UHFFFAOYSA-N Clc1ccc(c(c1)Cl)C(=O)O NPC216260 Agladupol D (1S)-1-[(2R,4S,5R)-4-[(3S,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]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol CHEMBL2392320 73354987 504.38 -4.228 4.643 5.537 5.0 3.0 79.15 4.0 5.0 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-FECCMMPESA-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 NPC216312 Acetylalkannin [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate CHEMBL112415 9967285 330.11 -3.031 2.569 4.424 6.0 4.0 107.22 4.0 2.0 InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m0/s1 WNFXUXZJJKTDOZ-HNNXBMFYSA-N CC(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC216318 5,6,7,8-Tetrahydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL234338 96506 302.04 -3.487 0.874 2.458 7.0 5.0 131.36 1.0 3.0 InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H SPZXXUUDYMHBSG-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(c(c2O)O)O NPC216361 Morin 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CHEMBL28626 5281670 302.04 -3.497 1.942 2.079 7.0 5.0 131.36 1.0 3.0 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H YXOLAZRVSSWPPT-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1oc2cc(O)cc(c2c(=O)c1O)O NPC216420 Ergost-24(28)-Ene-3-Beta,5-Alpha,6-Beta,7-Beta-Tetrol (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol CHEMBL520370 11037703 448.36 -4.418 5.024 4.966 4.0 4.0 80.92 5.0 4.0 InChI=1S/C28H48O4/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(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+/m1/s1 CSEIKYIGVBFUKD-MISHLHQHSA-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](C[C@@]1([C@@H]([C@@H]3O)O)O)O NPC216459 Canadine n.a. CHEMBL490533 21171 339.15 -2.775 2.999 2.91 5.0 0.0 40.16 2.0 5.0 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-/m0/s1 VZTUIEROBZXUFA-INIZCTEOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1 NPC216468 (3R)-1,7-Bis(4-Hydroxyphenyl)-(6E)-6-Hepten-3-Ol 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol CHEMBL1269827 38362130 298.16 -3.644 3.409 3.551 3.0 3.0 60.69 7.0 2.0 InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m1/s1 HLWUXTFOZZSNLD-XKKXFUJGSA-N O[C@@H](CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O NPC216538 Sophoflavescenol 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL77651 9929189 368.13 -3.466 2.914 4.611 6.0 3.0 100.13 4.0 3.0 InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 VMLJAWUWVVHRNG-UHFFFAOYSA-N COc1cc(O)c(c2c1c(=O)c(O)c(o2)c1ccc(cc1)O)CC=C(C)C NPC216630 Palmitic Acid hexadecanoic acid CHEMBL82293 985 256.24 -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) IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)O NPC216795 GBVCHRDRVDOMQV-RTWAWAEBSA-N n.a. n.a. 6708539 396.16 -4.039 3.513 4.933 6.0 1.0 74.22 4.0 4.0 InChI=1S/C23H24O6/c1-12(2)5-6-13-16(24)8-7-14-22(25)21-15-9-18(26-3)19(27-4)10-17(15)28-11-20(21)29-23(13)14/h5,7-10,20-21,24H,6,11H2,1-4H3/t20-,21+/m1/s1 GBVCHRDRVDOMQV-RTWAWAEBSA-N CC(=CCc1c(ccc2C(=O)[C@H]3c4cc(c(cc4OC[C@H]3Oc12)OC)OC)O)C NPC216921 Zerumbone (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one CHEMBL245412 5470187 218.17 -4.957 3.793 3.899 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-SKTNYSRSSA-N C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/CC1)/C NPC217052 Cichoric Acid (2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid CHEMBL282731 5281764 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)/b7-3+,8-4+/t19-,20-/m1/s1 YDDGKXBLOXEEMN-IABMMNSOSA-N c1cc(c(cc1/C=C/C(=O)O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)O)O NPC217174 Pawhuskin A 4-[(E)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL513748 10366422 448.26 -2.885 4.499 6.958 4.0 4.0 80.92 8.0 2.0 InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-15-25-23(17-24(30)18-28(25)32)12-11-22-13-16-27(31)29(33)26(22)14-9-20(3)4/h7,9-13,16-18,30-33H,6,8,14-15H2,1-5H3/b12-11+,21-10+ LZRXMBPDNILKDO-ZVBRSKEYSA-N CC(=CCC/C(=C/Cc1c(/C=C/c2ccc(c(c2CC=C(C)C)O)O)cc(cc1O)O)/C)C NPC217176 Kokusaginine 4,6,7-trimethoxyfuro[2,3-b]quinoline CHEMBL278779 10227 259.08 -3.575 2.988 2.697 5.0 0.0 53.72 3.0 3.0 InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3/p+1 JBRXRVFXQIKPEA-UHFFFAOYSA-N COc1cc2c(cc1OC)[nH+]c1c(cco1)c2OC NPC217372 Cyclomethyltryptophan (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid CHEMBL155546 449440;6920044 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)/t10-/m0/s1 FSNCEEGOMTYXKY-JTQLQIEISA-N OC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2 NPC217602 (S)-5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione CHEMBL392591 14159819 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-/m0/s1 XJGFVZBTNKODFQ-LURJTMIESA-N C[C@@H](c1cc2C(=O)c3c(cccc3O)C(=O)c2o1)O NPC217748 Fangchinoline n.a. CHEMBL504256 73481 608.29 -5.343 3.971 5.967 8.0 1.0 72.86 3.0 8.0 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(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 IIQSJHUEZBTSAT-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC217901 Simplexin n.a. CHEMBL444290 119045 532.3 -4.206 3.781 4.643 8.0 3.0 117.98 10.0 6.0 InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1 JAQJQYMDHBSCKO-JDVVNZBPSA-N CCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C NPC218161 Kaempferol-3-O-(2'',6''-Di-E-P-Coumaroyl)-Beta-Glucopyranoside [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3628129 10439991 740.17 -4.155 2.772 4.398 15.0 7.0 242.88 12.0 6.0 InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35+,38-,39+/m1/s1 YXXQUJGFZPLXJV-AIBWQOBZSA-N O=C(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)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O NPC218357 2-Ethylhexanal 2-ethylhexanal CHEMBL1558074 31241 128.12 -2.123 2.534 2.755 1.0 0.0 17.07 5.0 0.0 InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 LGYNIFWIKSEESD-UHFFFAOYSA-N CCCCC(C=O)CC NPC218530 Dihydrocapsaicin N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide CHEMBL311158 107982 307.21 -3.425 3.857 3.937 4.0 2.0 58.56 11.0 1.0 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) XJQPQKLURWNAAH-UHFFFAOYSA-N COc1cc(CN=C(CCCCCCC(C)C)O)ccc1O NPC218753 Cannabichromene 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol CHEMBL422704 30219 314.22 -6.274 5.34 7.246 2.0 1.0 29.46 7.0 2.0 InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3 UVOLYTDXHDXWJU-UHFFFAOYSA-N CCCCCc1cc(c2C=CC(C)(CCC=C(C)C)Oc2c1)O NPC219011 Carabrone (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one CHEMBL1644102 53319263 262.16 -3.572 2.093 1.941 3.0 0.0 43.37 3.0 3.0 InChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1 UUCCDEBLQHHCHQ-XYTFPVCRSA-N CC(=O)CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C NPC219085 3-O-Beta-D-Xylopyranosylstrophanthidin (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde CHEMBL249081 44445806 536.26 -3.086 0.267 0.734 10.0 6.0 170.05 4.0 6.0 InChI=1S/C28H40O10/c1-25-6-3-18-19(28(25,35)9-5-17(25)15-10-21(31)36-12-15)4-8-27(34)11-16(2-7-26(18,27)14-29)38-24-23(33)22(32)20(30)13-37-24/h10,14,16-20,22-24,30,32-35H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,27-,28-/m0/s1 XMNREHIXCIWCGI-OIAVFDJJSA-N O=C[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]1OC[C@H]([C@@H]([C@H]1O)O)O NPC219143 Serine (2S)-2-azaniumyl-3-hydroxypropanoate CHEMBL11298 6857581;5951 105.04 -0.272 -1.814 -2.366 4.0 4.0 83.55 2.0 0.0 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N OC[C@@H](C(=O)O)N NPC219233 (-)-Higenamine (1S)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL470491 440927 271.12 -2.763 1.978 0.453 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/t14-/m0/s1 WZRCQWQRFZITDX-AWEZNQCLSA-N Oc1ccc(cc1)C[C@@H]1NCCc2c1cc(O)c(c2)O NPC219313 5'-O-Methyladenosine (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol CHEMBL2113536 6480505 281.11 -1.588 -0.802 -1.744 9.0 4.0 129.27 3.0 3.0 InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)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 MLFJPVLRZZMIIP-IOSLPCCCSA-N COC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N NPC219867 Isocudraniaxanthone B 1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one CHEMBL199304 10831150 342.11 -3.976 2.733 3.905 6.0 3.0 100.13 3.0 3.0 InChI=1S/C19H18O6/c1-5-19(2,3)14-12(24-4)8-11(21)13-15(22)9-6-7-10(20)16(23)17(9)25-18(13)14/h5-8,20-21,23H,1H2,2-4H3 PELOBHLTYBBGDO-UHFFFAOYSA-N COc1cc(O)c2c(c1C(C=C)(C)C)oc1c(c2=O)ccc(c1O)O NPC219876 Cianidanol (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL311498 9064 290.08 -2.739 1.62 1.343 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-DZGCQCFKSA-N c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(cc2O1)O)O)O)O)O NPC219966 (+)-Miliusane Xviii methyl 2-[(1R,5S)-5-hydroxy-1-[(1R,2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]acetate CHEMBL2448545 44406789 336.19 -3.779 1.355 2.154 5.0 1.0 80.67 8.0 1.0 InChI=1S/C19H28O5/c1-13(2)6-5-7-14(3)10-17(22)19(12-18(23)24-4)11-15(20)8-9-16(19)21/h6,8-10,15,17,20,22H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1 LRHXPNHCPURRDF-OROLVADBSA-N CC(=CCC/C(=C/[C@H]([C@@]1(C[C@@H](C=CC1=O)O)CC(=O)OC)O)/C)C NPC220062 8-Prenylapigenin 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL371562 10246505 338.12 -3.23 3.197 5.013 5.0 3.0 90.9 3.0 3.0 InChI=1S/C20H18O5/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/h3-7,9-10,21-23H,8H2,1-2H3 MEHHCBRCXIDGKZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)C NPC220140 Allitridin 3-(prop-2-enyltrisulfanyl)prop-1-ene CHEMBL123040 16315 177.99 -4.408 2.735 2.302 0.0 0.0 0.0 6.0 0.0 InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 UBAXRAHSPKWNCX-UHFFFAOYSA-N C=CCSSSCC=C NPC220217 Gitoxigenin 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-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 CHEMBL464658 348482 390.24 -3.838 3.169 3.261 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-VQMOFDJESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C NPC220344 1,5,7-Trimethoxyphenanthrene-2,6-Diol 1,5,7-trimethoxyphenanthrene-2,6-diol CHEMBL469491 11779542 300.1 -4.287 3.172 3.308 5.0 2.0 68.15 3.0 3.0 InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3 LLRLPRUFUGWYOL-UHFFFAOYSA-N COc1cc2ccc3c(ccc(c3OC)O)c2c(c1O)OC NPC220540 Methyl 4-Methoxybenzoate methyl 4-methoxybenzoate CHEMBL1762668 8499 166.06 -2.806 2.503 2.333 3.0 0.0 35.53 3.0 1.0 InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3 DDIZAANNODHTRB-UHFFFAOYSA-N COc1ccc(cc1)C(=O)OC NPC220547 SGDBTWWWUNNDEQ-LBPRGKRZSA-N n.a. n.a. 460612 304.07 -2.412 2.47 -0.546 4.0 3.0 66.56 8.0 1.0 InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 SGDBTWWWUNNDEQ-LBPRGKRZSA-N c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl NPC220582 Moracin O 5-[6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol CHEMBL205924 14539883 326.12 -3.591 2.965 4.08 5.0 3.0 83.06 2.0 4.0 InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 HMTMYIWMPJSCAZ-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C1)C(O)(C)C NPC220596 Pomiferin A [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol CHEMBL12799 15586718 286.23 -5.771 4.282 5.277 1.0 1.0 20.23 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/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1 WSKGRAGZAQRSED-SLFFLAALSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NPC220765 Serotonin 3-(2-aminoethyl)-1H-indol-5-ol CHEMBL39 5202 176.09 -1.208 -0.053 0.683 3.0 4.0 62.04 2.0 2.0 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N c1cc2c(cc1O)c(CCN)c[nH]2 NPC22079 CWOYLIJQLSNRRN-UHFFFAOYSA-N n.a. CHEMBL295234 n.a. 184.1 -2.798 2.327 2.904 2.0 1.0 28.15 0.0 3.0 InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3 CWOYLIJQLSNRRN-UHFFFAOYSA-N CC1=NCCc2c3ccccc3[nH]c12 NPC220825 Epigallocatechin (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL47386 72277 306.07 -2.481 0.431 0.784 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-IUODEOHRSA-N Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O NPC220922 Gluconolactone (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one CHEMBL1200829 7027 178.05 -0.081 -2.209 -2.169 6.0 4.0 107.22 1.0 1.0 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 PHOQVHQSTUBQQK-SQOUGZDYSA-N OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)O NPC220935 E565 4-ethoxy-6-methoxy-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol CHEMBL456854 44559488 388.26 -3.9 3.848 4.677 4.0 2.0 58.92 15.0 1.0 InChI=1S/C24H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21(27-3)19-22(24(20)26)28-5-2/h4,7-8,10-11,19,25-26H,1,5-6,9,12-18H2,2-3H3/b8-7-,11-10- SUAPARZKDSPGMY-NQLNTKRDSA-N C=CC/C=C\C/C=C\CCCCCCCc1c(O)c(OC)cc(c1O)OCC NPC220974 FILHRDIXAYLUHH-XTURJDPMSA-N n.a. CHEMBL503000 10674014 540.31 -4.037 3.356 4.396 7.0 2.0 114.04 7.0 5.0 InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21+,23+,24-,25-,26-,29-,30+,31-,32+/m1/s1 FILHRDIXAYLUHH-XTURJDPMSA-N CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]([C@@]5(C)C(=O)O)OC(=O)C)[C@H]4CC[C@@]23C)OC1=O)C NPC22105 Desmosterol (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL455876 439577 384.34 -6.578 6.135 7.608 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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 AVSXSVCZWQODGV-DPAQBDIFSA-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)C1)C NPC221110 Saikosaponin A n.a. CHEMBL3542194 167928 780.47 -4.637 2.567 2.571 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-MSSMMRRTSA-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]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 NPC221111 Helioscopinolide A (3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one CHEMBL469645 10245246 316.2 -3.753 3.747 4.178 3.0 2.0 53.6 0.0 4.0 InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1 KZIADLALQLRZIQ-RXFYRGCNSA-N O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@H](C([C@H]2CC1)(C)C)O NPC221144 Cucurbitacin E [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate CHEMBL455056 5281319 556.3 -4.605 2.532 2.867 8.0 2.0 135.04 6.0 4.0 InChI=1S/C32H44O8/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/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 NDYMQXYDSVBNLL-MUYMLXPFSA-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(C(=O)C4(C)C)O)[C@]3(C)C(=O)C[C@]12C)O)O NPC22130 Diphyllin 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one CHEMBL221190 100492 380.09 -4.823 2.84 3.689 7.0 1.0 83.45 3.0 5.0 InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3 VMEJANRODATDOF-UHFFFAOYSA-N COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O NPC221349 JKTMSYUQFQWQFC-ALIWSDEHSA-N n.a. n.a. 127051149 1324.7 -2.999 1.808 2.424 28.0 15.0 423.44 18.0 11.0 InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)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 JKTMSYUQFQWQFC-ALIWSDEHSA-N CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@@H]([C@@]14O)O)C2=O)C3(C)C)COC(=O)C NPC221726 Discorhabdine A n.a. CHEMBL488771 5748836 415.0 -4.538 2.202 2.987 5.0 3.0 77.48 0.0 6.0 InChI=1S/C18H14BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h4,6,10-11,21-22H,1-3,5H2/t10-,11+,18+/m1/s1 IMRWMDAHKYBDMQ-DDBGAENHSA-N O=C1C[C@H]2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2c3C1=NCCc3c[nH]2 NPC221758 Pregnenolone 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone CHEMBL253363 8955 316.24 -4.184 3.797 4.008 2.0 1.0 37.3 1.0 4.0 InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 ORNBQBCIOKFOEO-QGVNFLHTSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C NPC221786 Ochrolifuanine A (2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine CHEMBL459625 44559929 440.29 -4.082 4.568 5.221 4.0 3.0 43.09 3.0 7.0 InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26+,27-,29?/m0/s1 WPRCHZNIQPXBQO-IWOKYBKVSA-N CC[C@H]1CN2CCC3c4ccccc4NC3[C@@H]2C[C@@H]1C[C@@H]1c2c(CCN1)c1ccccc1[nH]2 NPC222185 (2R,3R)-5,7-Diacetoxy-2-(3,4,5-Triacetoxyphenyl)-3,4-Dihydro-2H-Chromen-3-Yl 3,4,5-Triacetoxybenzoate [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate CHEMBL235389 11787645 794.17 -5.78 1.504 3.184 19.0 0.0 245.93 20.0 4.0 InChI=1S/C38H34O19/c1-16(39)48-26-13-28(49-17(2)40)27-15-34(57-38(47)25-11-32(52-20(5)43)37(55-23(8)46)33(12-25)53-21(6)44)35(56-29(27)14-26)24-9-30(50-18(3)41)36(54-22(7)45)31(10-24)51-19(4)42/h9-14,34-35H,15H2,1-8H3/t34-,35-/m1/s1 SVHJCTSSYQPWEV-VSJLXWSYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C NPC22222 5-O-Methyl-11-Deoxyalkannin 8-hydroxy-5-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione CHEMBL1099068 46833119 286.12 -3.584 3.448 4.8 4.0 3.0 69.92 3.0 2.0 InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-14(21-3)8-7-12(18)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 DOQSBOUHOPLRMV-UHFFFAOYSA-N CC(=CCCC1=CC(=O)c2c(ccc(c2C1=O)O)OC)C NPC222307 Fischerosides A n.a. CHEMBL1813581 53360347 552.26 -3.19 0.64 1.194 11.0 6.0 183.21 6.0 5.0 InChI=1S/C28H40O11/c1-12-6-18-26(35,23(12)34)9-15(11-37-24-21(33)20(32)19(31)17(10-29)38-24)7-16-22-25(4,5)27(22,39-14(3)30)8-13(2)28(16,18)36/h6-7,13,16-22,24,29,31-33,35-36H,8-11H2,1-5H3/t13-,16+,17-,18-,19-,20+,21-,22-,24-,26-,27+,28-/m1/s1 JMDGBSYRPFFZBO-WHDWRCRCSA-N OC[C@H]1O[C@@H](OCC2=C[C@H]3[C@H]4[C@@](C4(C)C)(OC(=O)C)C[C@H]([C@@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC222522 5-(8Z-Heptadecenyl)-1,3-Benzenediol 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol CHEMBL462807 14235910 346.29 -2.776 4.862 7.512 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/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9- DQSWQRFGZIJUCI-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1cc(cc(c1)O)O NPC222534 PMATZTZNYRCHOR-CGLBZJNRSA-N n.a. n.a. 5284373 1201.84 -4.776 4.174 4.731 23.0 5.0 278.8 15.0 1.0 InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 PMATZTZNYRCHOR-CGLBZJNRSA-N C/C=C/C[C@@H](C)[C@H]([C@H]1C(=N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C)C(=N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)O)O)O)O)O NPC222561 Norcepharadione n.a. CHEMBL227414 189168 307.08 -6.856 2.881 3.511 5.0 1.0 64.63 2.0 4.0 InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21) BAGGDUOPTSQTHD-UHFFFAOYSA-N COc1cc2c3c(c1OC)c1ccccc1cc3[nH]c(=O)c2=O NPC222661 XGEAUXVPBXUBKN-IZLXSDGUSA-N n.a. CHEMBL492604 275968 594.27 -4.208 3.869 5.693 8.0 2.0 83.86 2.0 8.0 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)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 XGEAUXVPBXUBKN-IZLXSDGUSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C NPC222665 5'''-Episilvestrol methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1R)-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 CHEMBL1651030 11679084 654.23 -4.447 2.335 2.361 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+/m1/s1 GVKXFVCXBFGBCD-GTDORJALSA-N COc1ccc(cc1)[C@]12[C@H](c3ccccc3)[C@H]([C@H]([C@]1(c1c(cc(cc1O2)O[C@H]1[C@@H](OC)OC[C@H]([C@@H](CO)O)O1)OC)O)O)C(=O)OC NPC222814 Cremastranone 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one CHEMBL3581076 21676260 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 DSTDMPAJBBOFCE-UHFFFAOYSA-N COc1ccc(CC2COc3cc(c(c(c3C2=O)O)OC)O)cc1O NPC222875 Coroglaucigenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL495179 12302399 390.24 -3.697 2.653 2.829 5.0 4.0 94.06 2.0 5.0 InChI=1S/C23H34O5/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/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1 CDMVQQAHEQVSMF-AULARHRYSA-N C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34CO)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O NPC223356 Isoyuanhuadine n.a. CHEMBL2376818 73345818 382.11 -4.16 3.412 4.23 7.0 2.0 94.45 1.0 5.0 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-COIZZEIWSA-N CCCCC/C=C\C=C\C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C NPC223413 UWZMGTSPGQXAAP-VHRVKJKHSA-N n.a. CHEMBL3809642 16078250 448.1 -4.396 0.622 1.53 11.0 7.0 190.28 3.0 4.0 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/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23?,32+,33-/m0/s1 UWZMGTSPGQXAAP-VHRVKJKHSA-N OC/C(=C/C[C@@]12OC(C3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C NPC223451 3-(2,3-Dihydroxy-3-Methylbutyl)Resveratrol 5-[(E)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]ethenyl]benzene-1,3-diol CHEMBL446319 10991144 156.15 -2.73 3.25 3.022 1.0 1.0 20.23 1.0 1.0 InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+/t18-/m1/s1 BPJJUNOJJPFGCB-OAJJDEHYSA-N Oc1cc(/C=C/c2ccc(c(c2)C[C@H](C(O)(C)C)O)O)cc(c1)O NPC223476 FCLYKYQBTSMTJB-SOBQPUOHSA-N n.a. n.a. 53308122 308.24 -4.391 3.855 5.936 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-/t18-/m0/s1 FCLYKYQBTSMTJB-SOBQPUOHSA-N CCCCCCCCCCCCC/C=C\1/[C@H](C(=C)OC1=O)O NPC223616 4',6-Dihydroxy-4-Methoxyisoaurone (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one CHEMBL1164845 46848332 254.22 -6.417 4.055 6.649 2.0 0.0 26.3 13.0 0.0 InChI=1S/C16H12O5/c1-20-13-7-11(18)8-14-15(13)12(16(19)21-14)6-9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/b12-6+ RVZXSEMJMMVLJJ-WUXMJOGZSA-N COc1cc(O)cc2c1/C(=C\c1ccc(cc1)O)/C(=O)O2 NPC223812 Sophoraflavanone G (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one CHEMBL243148 72936 276.06 -3.318 1.568 2.488 6.0 5.0 118.22 2.0 2.0 InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 XRYVAQQLDYTHCL-CMJOXMDJSA-N CC(=CC[C@H](Cc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3O)O)Oc12)O)O)C(=C)C)C NPC224003 Ardisianoside E n.a. CHEMBL436518 16109781 930.52 -4.143 2.082 1.526 18.0 11.0 287.14 9.0 9.0 InChI=1S/C47H78O18/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/h22-40,48-58H,7-21H2,1-6H3/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 QMDCUVOUEVYVPH-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)CO)[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 NPC224165 Byakangelicin 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one CHEMBL508648 10211 334.11 -3.487 1.598 1.757 7.0 2.0 102.27 5.0 3.0 InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 PKRPFNXROFUNDE-LLVKDONJSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O NPC224270 Sclerotiorin [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate CHEMBL1095515 6436015 390.12 -4.589 2.422 4.128 5.0 0.0 69.67 6.0 2.0 InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1 SWJLTKXURNHVHE-UPWXJBBJSA-N CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@@](C)(C(=O)C2=CO1)OC(=O)C)Cl NPC224273 2,2',4'-Trihydroxychalcone (E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one CHEMBL148472 5811533 256.07 -3.12 2.915 3.206 4.0 3.0 77.76 3.0 2.0 InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ MACMAADVRVVHBD-VMPITWQZSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1O NPC224389 3,4-Dicaffeoylquinic Acid (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL249448 5281780 516.13 -1.935 0.437 1.694 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(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 UFCLZKMFXSILNL-PSEXTPKNSA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC224651 Fumaric Acid (E)-but-2-enedioic acid CHEMBL503160 444972;21883788 116.01 -1.505 -0.65 -0.32 4.0 2.0 74.6 2.0 0.0 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N C(=C\C(=O)O)/C(=O)O NPC224652 Ludartin n.a. CHEMBL1097764 14355826 246.13 -3.593 2.756 3.126 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-JZEMPJKHSA-N CC1=C2C[C@@H]3[C@](C)([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)O3 NPC22476 AEXBRBWRPNGGEZ-FKBYEOEOSA-N n.a. CHEMBL1165751 443356 366.19 -3.993 2.339 2.305 5.0 0.0 51.13 4.0 5.0 InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1 AEXBRBWRPNGGEZ-FKBYEOEOSA-N COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC=C3)CC)C(=O)OC NPC224814 1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pentadien-3-One (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one CHEMBL128729 6474893 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-FCXRPNKRSA-N COc1cc(/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC224941 Epicatechin Pentaacetate [(2R,3R)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate CHEMBL2408677 5317058 500.13 -4.881 1.703 2.094 11.0 0.0 140.73 11.0 3.0 InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25-/m1/s1 BKYWAYNSDFXIPL-JWQCQUIFSA-N CC(=O)Oc1cc2O[C@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@@H](Cc2c(c1)OC(=O)C)OC(=O)C NPC225245 1-(3,4-Dimethoxyphenyl)Propan-1-One 1-(3,4-dimethoxyphenyl)propan-1-one CHEMBL479685 15781 194.09 -2.809 2.053 2.156 3.0 0.0 35.53 4.0 1.0 InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3 SBMSBQOMJGZBRY-UHFFFAOYSA-N CCC(=O)c1ccc(c(c1)OC)OC NPC225312 QZLGVPXIVRIGBA-DHZHZOJOSA-N n.a. n.a. 5319526 199.1 -3.235 3.567 3.911 2.0 2.0 36.02 2.0 2.0 InChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)/b11-8+ QZLGVPXIVRIGBA-DHZHZOJOSA-N CC(=C/C=C/1\c2ccccc2N=C1O)C NPC225464 4-(2-Phenylpropan-2-Yl)Phenol 4-(2-phenylpropan-2-yl)phenol CHEMBL194805 11742 212.12 -3.766 3.91 4.045 1.0 1.0 20.23 2.0 2.0 InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3 QBDSZLJBMIMQRS-UHFFFAOYSA-N CC(C)(c1ccccc1)c1ccc(cc1)O NPC225539 Furan furan CHEMBL278980 8029 68.03 -0.912 1.094 1.131 1.0 0.0 13.14 0.0 1.0 InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H YLQBMQCUIZJEEH-UHFFFAOYSA-N c1ccco1 NPC225665 (+)-Abscisic Acid (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid CHEMBL288040 5280896 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)/b6-5+,10-7-/t15-/m1/s1 JLIDBLDQVAYHNE-YKALOCIXSA-N OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C NPC225710 Gallic Acid 3,4,5-trihydroxybenzoic acid CHEMBL288114 370 170.02 -1.22 0.343 0.645 5.0 4.0 97.99 1.0 1.0 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N c1c(cc(c(c1O)O)O)C(=O)O NPC225826 WDHSBASYULCSAT-INQWNKEXSA-N n.a. n.a. 21607598 486.26 -3.984 0.635 1.913 7.0 3.0 121.13 2.0 5.0 InChI=1S/C28H38O7/c1-15-14-22(35-23(31)16(15)2)26(5,32)28(34)13-12-27(33)18-6-7-19-20(29)8-9-21(30)25(19,4)17(18)10-11-24(27,28)3/h7-9,17-18,20,22,29,32-34H,6,10-14H2,1-5H3/t17-,18+,20-,22+,24-,25+,26-,27+,28-/m0/s1 WDHSBASYULCSAT-INQWNKEXSA-N CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@@H]3CC=C4[C@H](C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O NPC22610 Batatasin Iii 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol CHEMBL450788 10466989 244.11 -2.973 3.442 3.186 3.0 2.0 49.69 4.0 2.0 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 VYQXIUVIYICVCM-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)O)cc(c1)O NPC226226 (2E,7S,10E,12R,13R,15S)-12,15-Dihydroxy-7-Methyl-8-Oxabicyclo[11.3.0]Hexadeca-2,10-Dien-9-One (2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one CHEMBL1572153 6436187 280.17 -4.008 2.032 2.027 4.0 1.0 63.6 0.0 2.0 InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 KQNZDYYTLMIZCT-KFKPYADVSA-N C[C@H]1CCC/C=C/C2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O NPC226265 (D)-Serine (2R)-2-amino-3-hydroxypropanoic acid CHEMBL285123 71077;6857549 105.04 -0.272 -1.814 -2.366 4.0 4.0 83.55 2.0 0.0 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 MTCFGRXMJLQNBG-UWTATZPHSA-N OC[C@H](C(=O)O)N NPC226453 Arginine (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate CHEMBL1485 28782;6322 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)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N NC(=N)NCCC[C@@H](C(=O)O)N NPC226547 Ethoxyclusin (3R,4R)-4-[(7-ethoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CHEMBL480295 44575400 446.19 -4.506 3.34 3.159 8.0 1.0 84.84 9.0 4.0 InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1 PPKABVGOUVBEEX-HSQXHLSASA-N CCOc1cc(C[C@H]2COC([C@@H]2Cc2cc(c(c(c2)OC)OC)OC)O)cc2c1OCO2 NPC226578 2-Acetyl-5-Hydroxy-Naphtho[2,3-B]Furan-4,9-Dione 2-acetyl-5-hydroxybenzo[f][1]benzofuran-4,9-dione CHEMBL611361 10015259 256.04 -4.263 2.345 2.82 5.0 1.0 84.58 1.0 3.0 InChI=1S/C14H8O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-5,16H,1H3 RABXYJBFTPBKKL-UHFFFAOYSA-N CC(=O)c1oc2c(c1)C(=O)c1c(C2=O)cccc1O NPC226699 Paroxypropione 1-(4-hydroxyphenyl)propan-1-one CHEMBL312311 6271 150.07 -2.002 1.707 1.979 2.0 1.0 37.3 2.0 1.0 InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 RARSHUDCJQSEFJ-UHFFFAOYSA-N CCC(=O)c1ccc(cc1)O NPC226712 Salicin (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol CHEMBL462997 439503 286.11 -0.668 -0.539 -0.529 7.0 5.0 119.61 4.0 2.0 InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O NPC226809 Epicatechin-(4Beta-8)-Epicatechin-(4Beta-6)-Epicatechin (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-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 CHEMBL592329 14237653 866.21 -5.019 1.557 4.137 18.0 15.0 331.14 5.0 9.0 InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38+,40-,41-,42-,43-,44-/m1/s1 PBYRKMXDROOXMU-KCXYZFMFSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC226855 Ethyl 3,4-Dihydroxybenzoate ethyl 3,4-dihydroxybenzoate CHEMBL486216 77547 182.06 -1.822 1.794 1.972 4.0 2.0 66.76 3.0 1.0 InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 KBPUBCVJHFXPOC-UHFFFAOYSA-N CCOC(=O)c1ccc(c(c1)O)O NPC226941 Colchicine N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide CHEMBL107 6167 399.17 -2.68 1.485 1.094 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-/m0/s1 IAKHMKGGTNLKSZ-INIZCTEOSA-N COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)N=C(O)C)OC NPC226973 4'-Hydroxy-5,6,7,8-Tetramethoxyflavone 2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one CHEMBL479077 3010100 358.11 -3.831 2.742 2.885 7.0 1.0 87.36 5.0 3.0 InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3 IECRXMSGDFIOEY-UHFFFAOYSA-N COc1c2c(=O)cc(c3ccc(cc3)O)oc2c(c(c1OC)OC)OC NPC226988 Isoalantolactone (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one CHEMBL137803 73285 232.15 -4.185 3.393 3.307 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-QVHKTLOISA-N C=C1CCC[C@]2(C)C[C@@H]3[C@H](C[C@@H]12)C(=C)C(=O)O3 NPC227325 5-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-6,7,8-Trimethoxychromen-4-One 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7,8-trimethoxychromen-4-one CHEMBL74272 181092 374.1 -4.016 2.501 2.912 8.0 2.0 107.59 5.0 3.0 InChI=1S/C19H18O8/c1-23-13-7-9(5-6-10(13)20)12-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 UBZBPKARIHPOEC-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC NPC227622 Erythromycin (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CHEMBL532 12560 733.46 -3.067 0.864 3.179 14.0 5.0 193.91 7.0 3.0 InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 ULGZDMOVFRHVEP-RWJQBGPGSA-N CC[C@@H]1[C@](C)([C@@H]([C@@H](C)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)O)OC)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)O)O)O NPC227683 Taspine n.a. CHEMBL470867 215159 369.12 -5.066 2.381 2.079 7.0 0.0 82.12 5.0 4.0 InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3 MTAWKURMWOXCEO-UHFFFAOYSA-N CN(C)CCc1cc(c2c3c1c(=O)oc1c(ccc(c31)c(=O)o2)OC)OC NPC227778 Cryptophycin 176 (3S,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)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 CHEMBL452431 21591965 626.24 -4.712 4.251 4.696 10.0 2.0 143.89 7.0 4.0 InChI=1S/C33H39ClN2O8/c1-19(2)16-27-33(41)43-26(20(3)30-31(44-30)22-8-5-4-6-9-22)10-7-11-28(38)36-24(32(40)35-15-14-29(39)42-27)18-21-12-13-25(37)23(34)17-21/h4-9,11-13,17,19-20,24,26-27,30-31,37H,10,14-16,18H2,1-3H3,(H,35,40)(H,36,38)/b11-7+/t20-,24+,26-,27-,30+,31+/m0/s1 ZOBPQYRFOOKIQZ-JZZSZVNESA-N CC(C)C[C@H]1C(=O)O[C@@H](C/C=C/C(=N[C@H](Cc2ccc(c(c2)Cl)O)C(=NCCC(=O)O1)O)O)[C@H](C)[C@@H]1[C@@H](c2ccccc2)O1 NPC22783 2-(4-Hydroxyphenyl)Chromen-4-One 2-(4-hydroxyphenyl)chromen-4-one CHEMBL327209 229016 238.06 -3.719 2.963 3.555 3.0 1.0 50.44 1.0 3.0 InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H SHGLJXBLXNNCTE-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 NPC227841 Hypericin n.a. CHEMBL286494 5281051 504.08 -9.152 2.346 7.061 8.0 6.0 155.52 0.0 8.0 InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 BTXNYTINYBABQR-UHFFFAOYSA-N Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O NPC228343 Nordihydroguaiaretic Acid 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol CHEMBL52 4534 302.15 -3.172 3.588 3.441 4.0 4.0 80.92 5.0 2.0 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 HCZKYJDFEPMADG-UHFFFAOYSA-N CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O NPC228411 Laherradurin (4R,5S)-4-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one CHEMBL160640 44374350 624.5 -6.805 4.877 9.578 7.0 3.0 105.45 25.0 3.0 InChI=1S/C37H68O7/c1-3-4-5-6-7-13-16-19-22-30(38)32-24-26-34(43-32)35-27-25-33(44-35)31(39)23-20-17-14-11-9-8-10-12-15-18-21-29-36(40)28(2)42-37(29)41/h28-36,38-40H,3-27H2,1-2H3/t28-,29?,30-,31+,32+,33+,34+,35+,36-/m0/s1 FTTBSOBXDJECAA-SLOXALGKSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1C(=O)O[C@H]([C@@H]1O)C)O)O NPC228435 Isophthalic Acid benzene-1,3-dicarboxylate;hydron CHEMBL1871181 23461093;8496 166.03 -2.387 3.525 1.78 4.0 2.0 74.6 2.0 1.0 InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12) QQVIHTHCMHWDBS-UHFFFAOYSA-N OC(=O)c1cccc(c1)C(=O)O NPC228503 4-Methoxy-9,10-Dihydrophenanthrene-2,7-Diol 4-methoxy-9,10-dihydrophenanthrene-2,7-diol CHEMBL560627 11390848 242.09 -3.372 3.102 3.066 3.0 2.0 49.69 1.0 3.0 InChI=1S/C15H14O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h4-8,16-17H,2-3H2,1H3 OPPGAHUCKDKQJR-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1CC2)O NPC228644 IWBJJCOKGLUQIZ-HQKKAZOISA-N n.a. n.a. n.a. 536.39 -5.16 6.701 8.875 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/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 IWBJJCOKGLUQIZ-HQKKAZOISA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(=C([C@@]1(C(=O)C(C)C)C2=O)O)CC=C(C)C)C NPC228769 Combretastatin A-2 2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenol CHEMBL47037 11779540 300.1 -4.314 3.492 3.191 5.0 1.0 57.15 4.0 3.0 InChI=1S/C17H16O5/c1-19-14-6-5-11(7-13(14)18)3-4-12-8-15(20-2)17-16(9-12)21-10-22-17/h3-9,18H,10H2,1-2H3/b4-3- YTVCXBVFGQEBAL-ARJAWSKDSA-N COc1ccc(cc1O)/C=C\c1cc(OC)c2c(c1)OCO2 NPC228785 Mangostin 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL323197 5281650 410.17 -3.139 3.554 6.073 6.0 3.0 100.13 5.0 3.0 InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 GNRIZKKCNOBBMO-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O NPC228922 4-Methoxy-3,3',5-Trihydroxybibenzyl 5-[2-(3-hydroxy-4-methoxyphenyl)ethyl]benzene-1,3-diol CHEMBL110154 11459623 260.1 -2.586 3.173 2.548 4.0 3.0 69.92 4.0 2.0 InChI=1S/C15H16O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3 XYWLGCOVGGWHHO-UHFFFAOYSA-N COc1ccc(cc1O)CCc1cc(O)cc(c1)O NPC229046 Gamma-Thujaplicin 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one CHEMBL1275999 12649 164.08 -2.144 1.534 1.954 2.0 1.0 37.3 1.0 1.0 InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12) WKEWHSLZDDZONF-UHFFFAOYSA-N CC(C)c1ccc(c(=O)cc1)O NPC229113 Dicumarol 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one CHEMBL1466 54676038 336.06 -3.576 2.175 3.417 6.0 2.0 100.88 2.0 4.0 InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 DOBMPNYZJYQDGZ-UHFFFAOYSA-N c1ccc2c(c1)c(c(Cc1c(c3ccccc3oc1=O)O)c(=O)o2)O NPC229147 Broussonin A 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol CHEMBL465879 5315502 258.13 -3.13 3.509 3.545 3.0 2.0 49.69 5.0 2.0 InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3 MSNVBURPCQDLEP-UHFFFAOYSA-N COc1ccc(CCCc2ccc(cc2)O)c(c1)O NPC229235 Phenethylamine 2-phenylethanamine CHEMBL610 1001 121.09 0.232 0.97 1.285 1.0 2.0 26.02 2.0 1.0 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 BHHGXPLMPWCGHP-UHFFFAOYSA-N c1ccc(cc1)CCN NPC229249 Deoxycytidine 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one CHEMBL66115 13711 227.09 -0.546 -1.667 -2.373 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+/m0/s1 CKTSBUTUHBMZGZ-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=N)nc1O NPC229373 Thalrugosidine n.a. CHEMBL507858 5321920 638.3 -5.005 3.874 5.843 9.0 1.0 82.09 4.0 8.0 InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 NVIHKJYGMWNYEP-VMPREFPWSA-N CN1CCc2c3cc(c(c2Oc2c4c(CCN(C)[C@H]4Cc4ccc(c(c4)Oc4ccc(cc4)C[C@H]13)OC)cc(c2O)OC)OC)OC NPC229804 QYJOOVQLTTVTJY-YFKPBYRVSA-N n.a. n.a. 2724446 157.07 -1.106 0.76 0.045 4.0 3.0 65.48 3.0 1.0 InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 QYJOOVQLTTVTJY-YFKPBYRVSA-N CCOC(=O)[C@@H]1CCC(=N1)O NPC229871 25-Anhydroalisol A (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one CHEMBL3121588 76314443 472.36 -4.792 3.873 4.617 4.0 3.0 77.76 5.0 4.0 InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23+,25+,26+,28+,29+,30+/m1/s1 WLNDANGOFVYODW-XCXJHVMUSA-N CC(=C)[C@@H]([C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O)O NPC230068 3-(4-Tert-Butylphenyl)-2-Methylpropanal 3-(4-tert-butylphenyl)-2-methylpropanal CHEMBL1496715 228987 204.15 -4.223 3.798 3.824 1.0 0.0 17.07 4.0 1.0 InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3 SDQFDHOLCGWZPU-UHFFFAOYSA-N O=CC(Cc1ccc(cc1)C(C)(C)C)C NPC230085 Trigonelline 1-methylpyridin-1-ium-3-carboxylate CHEMBL350675 5570 137.05 0.568 -2.155 -1.936 3.0 0.0 44.01 1.0 1.0 InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[n+]1cccc(c1)C(=O)[O-] NPC230301 Beta-Sitosterol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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 CHEMBL221542 222284 414.39 -6.873 6.868 8.025 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-VJSFXXLFSA-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]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC230677 Epipachysamine-E-5-En-4-One N-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide CHEMBL496259 44587247 426.32 -5.184 3.868 4.072 4.0 1.0 58.53 5.0 4.0 InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17-,18-,19+,20-,21-,23-,26+,27+/m0/s1 CLUQFEVBBPGSGA-FXLGMTMQSA-N CC(=CC(=N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1=O)[C@H](C)NC)O)C NPC230775 Metformin 3-(diaminomethylidene)-1,1-dimethylguanidine CHEMBL1431 4091 129.1 -1.053 -2.054 -1.989 5.0 5.0 91.49 2.0 0.0 InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N CN(C)C(=N)NC(=N)N NPC230942 Physostigmine [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate CHEMBL94 5983 275.16 -3.174 2.086 1.78 5.0 1.0 44.81 3.0 3.0 InChI=1S/C15H21N3O2/c1-15-7-8-17(3)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)/t13-,15+/m1/s1 PIJVFDBKTWXHHD-HIFRSBDPSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)O NPC230951 Methyl 2-Acetyloxybenzoate methyl 2-acetyloxybenzoate CHEMBL163148 68484 194.06 -1.992 1.017 1.383 4.0 0.0 52.6 4.0 1.0 InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3 ONWPLBKWMAUFGZ-UHFFFAOYSA-N COC(=O)c1ccccc1OC(=O)C NPC230968 Savinin (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one CHEMBL395263 5281867 352.09 -6.115 3.791 3.931 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-ULIPXBITSA-N O=C1OC[C@@H](/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC231009 Annonacin 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 CHEMBL476498 44575507 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-/m1/s1 XNODZYPOIPVPRF-YHLSWKNRSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC2=CC(C)OC2=O)O)O)O)O1)O NPC231013 2,3-Dimethoxyxanthen-9-One 2,3-dimethoxyxanthen-9-one CHEMBL1434162 253955 256.07 -4.445 2.834 2.965 4.0 0.0 48.67 2.0 3.0 InChI=1S/C15H12O4/c1-17-13-7-10-12(8-14(13)18-2)19-11-6-4-3-5-9(11)15(10)16/h3-8H,1-2H3 FWCWUPRCWDSQEN-UHFFFAOYSA-N COc1cc2c(cc1OC)oc1c(c2=O)cccc1 NPC231018 Xanthomicrol 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one CHEMBL476121 73207 344.09 -3.792 2.564 3.036 7.0 2.0 98.36 4.0 3.0 InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3 SAMBWAJRKKEEOR-UHFFFAOYSA-N COc1c(c2c(=O)cc(c3ccc(cc3)O)oc2c(c1OC)OC)O NPC231063 Arjunolic Acid (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,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 CHEMBL464466 73641 488.35 -4.043 3.68 4.393 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-DDHMHSPCSA-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]2CC(CC1)(C)C)C(=O)O)C)C NPC231149 Daphnoretin 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one CHEMBL508494 5281406 352.06 -4.555 2.476 2.61 7.0 1.0 99.11 3.0 4.0 InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 JRHMMVBOTXEHGJ-UHFFFAOYSA-N COc1cc2cc(c(=O)oc2cc1O)Oc1ccc2ccc(=O)oc2c1 NPC231254 Thonningianin B n.a. CHEMBL509123 10101397 722.15 -4.591 0.983 3.646 17.0 10.0 290.43 6.0 6.0 InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2/t22-,30-,31-,32-,35-/m1/s1 UJNCWORGHSATHA-XWSAIMBSSA-N O[C@H]1[C@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccccc2)O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O NPC231772 Acacetin 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL243664 5280442 284.07 -3.7 2.924 3.645 5.0 2.0 79.9 2.0 3.0 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(cc(cc2o1)O)O NPC231774 XOFJIZXNAOYRAW-UHFFFAOYSA-N n.a. CHEMBL1089642 n.a. 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/h3-6,16,19H,7H2,1-2H3/p-1 XOFJIZXNAOYRAW-UHFFFAOYSA-N CC(=CCC1=C(C(=O)c2cccc(c2C1=O)[O-])O)C NPC231884 (S)-Verapamil (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CHEMBL36148 92305 454.28 -3.523 3.132 3.235 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-/m0/s1 SGTNSNPWRIOYBX-MHZLTWQESA-N COc1ccc(cc1OC)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C NPC232178 Naphthazalin 5,8-dihydroxynaphthalene-1,4-dione CHEMBL274056 10141 190.03 -3.511 1.733 1.993 4.0 2.0 74.6 0.0 2.0 InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H RQNVIKXOOKXAJQ-UHFFFAOYSA-N c1cc(c2C(=O)C=CC(=O)c2c1O)O NPC232247 2-Methyl-5-Prop-1-En-2-Ylcyclohex-2-En-1-Ol 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol CHEMBL1385229 7438 152.12 -1.997 2.278 2.437 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 BAVONGHXFVOKBV-UHFFFAOYSA-N CC(=C)C1CC=C(C(C1)O)C NPC232340 Huperzine B n.a. CHEMBL245079 5462442 256.16 -2.706 1.196 0.976 3.0 2.0 44.89 0.0 4.0 InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 YYWGABLTRMRUIT-HWWQOWPSSA-N CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(n3)O NPC232533 Morphine (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol CHEMBL70 5288826 285.14 -2.708 0.745 0.813 4.0 2.0 52.93 0.0 5.0 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N CN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)O NPC232654 Antiarol 3,4,5-trimethoxyphenol CHEMBL1319047 69505 184.07 -1.0 1.231 1.008 4.0 1.0 47.92 3.0 1.0 InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 VTCDZPUMZAZMSB-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)O NPC232692 Avicennol 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one CHEMBL258230 15118768 342.15 -3.563 3.381 3.64 5.0 1.0 68.9 3.0 3.0 InChI=1S/C20H22O5/c1-19(2,22)10-8-13-16(23-5)14-9-11-20(3,4)25-18(14)12-6-7-15(21)24-17(12)13/h6-11,22H,1-5H3/b10-8+ AXYRILDCSATJFU-CSKARUKUSA-N COc1c2C=CC(Oc2c2c(c1/C=C/C(O)(C)C)oc(=O)cc2)(C)C NPC232727 Harmine 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CHEMBL269538 5280953 212.09 -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 BXNJHAXVSOCGBA-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C NPC232924 JCTYWRARKVGOBK-CQSZACIVSA-N n.a. CHEMBL483825 119204 279.13 -3.655 2.812 3.977 3.0 0.0 21.7 0.0 5.0 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 JCTYWRARKVGOBK-CQSZACIVSA-N CN1CCc2cc3c(c4-c5ccccc5C[C@@H]1c24)OCO3 NPC233108 Cremastrine [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate CHEMBL480464 656392 255.18 -0.632 0.421 1.306 4.0 1.0 49.77 6.0 2.0 InChI=1S/C14H25NO3/c1-3-10(2)13(16)14(17)18-9-11-6-8-15-7-4-5-12(11)15/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1 AVBKRVFZNFJQBK-FVCCEPFGSA-N CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C NPC233118 (8S,9S,10R,13S,14S,17R)-17-Hydroxy-17-(2-Hydroxyacetyl)-10,13-Dimethyl-1,2,6,7,8,9,12,14,15,16-Decahydrocyclopenta[A]Phenanthrene-3,11-Dione (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CHEMBL1499 222786 360.19 -3.628 0.984 2.004 5.0 2.0 91.67 2.0 4.0 InChI=1S/C21H28O5/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/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)CC(=O)[C@H]21)O NPC233267 Diffractaic Acid 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid CHEMBL367741 94870 374.14 -4.129 3.396 4.517 7.0 2.0 102.29 6.0 2.0 InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23) MIJKZXWOOXIEEU-UHFFFAOYSA-N COc1cc(C)c(c(c1C)OC)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O NPC233295 Lobatriene 2-[(2R)-5-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol CHEMBL502083 639731 304.24 -4.282 4.069 4.896 2.0 1.0 29.46 4.0 2.0 InChI=1S/C20H32O2/c1-7-20(6)11-10-15(12-17(20)14(2)3)16-8-9-18(22-13-16)19(4,5)21/h7-8,15,17-18,21H,1-2,9-13H2,3-6H3/t15-,17+,18+,20-/m0/s1 DAVHDEXYPFPIDG-MMTROXRISA-N C=C[C@@]1(C)CC[C@@H](C[C@@H]1C(=C)C)C1=CC[C@H](C(C)(C)O)OC1 NPC233455 Enoxolone (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-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 CHEMBL230006 10114 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+/m0/s1 MPDGHEJMBKOTSU-YKLVYJNSSA-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 NPC233467 Epsilon-Viniferin Glucoside (2S,3R,4S,5S,6R)-2-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1082598 46890010 616.19 -4.08 2.92 3.125 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)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1 NHYFNLFVNSLRES-YNVKLIFMSA-N C(=C\c1cc(cc2c1[C@H](c1cc(cc(c1)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)/c1ccc(cc1)O NPC233570 Atrazine 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CHEMBL15063 2256 215.09 -1.788 0.948 1.209 5.0 2.0 69.19 2.0 1.0 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1 NPC233650 Tylophorinine (13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol CHEMBL398325 264751 379.18 -4.801 3.176 3.527 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)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1 LAWAARLALKUFQQ-CVDCTZTESA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2[C@@H](O)[C@@H]2CCCN2C1)OC NPC233780 6,7-Dimethoxy-3H-2-Benzofuran-1-One 6,7-dimethoxy-3H-2-benzofuran-1-one CHEMBL1333869 68437 194.06 -2.171 1.36 1.246 4.0 0.0 44.76 2.0 2.0 InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3 ORFFGRQMMWVHIB-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)OC2 NPC234053 Griseofulvin (2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione CHEMBL562 441140 352.07 -4.621 1.619 2.406 6.0 0.0 71.06 3.0 3.0 InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 DDUHZTYCFQRHIY-RBHXEPJQSA-N COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C NPC234109 2-Prop-1-En-2-Yl-2,3-Dihydrofuro[3,2-G]Chromen-7-One 2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one CHEMBL1467672 611672 228.08 -4.37 2.82 2.93 3.0 0.0 39.44 1.0 3.0 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3 VMWUHWZFDITAOL-UHFFFAOYSA-N CC(=C)C1Cc2c(O1)cc1c(c2)ccc(=O)o1 NPC234133 Genkwanin 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one CHEMBL210635 5281617 284.07 -3.724 2.928 3.67 5.0 2.0 79.9 2.0 3.0 InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 JPMYFOBNRRGFNO-UHFFFAOYSA-N COc1cc(c2c(=O)cc(c3ccc(cc3)O)oc2c1)O NPC234403 Discorhabdin C n.a. CHEMBL509849 5387726 460.94 -3.737 2.685 3.549 5.0 3.0 77.48 0.0 5.0 InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,22-23H,1-4H2 IWHQWCUADMOONN-UHFFFAOYSA-N O=C1C(=CC2(C=C1Br)CCNC1=C2C2=NCCc3c2c(C1=O)[nH]c3)Br NPC234536 Isopimpinellin 4,9-dimethoxyfuro[3,2-g]chromen-7-one CHEMBL140796 68079 246.05 -3.669 2.395 2.132 5.0 0.0 61.81 2.0 3.0 InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 DFMAXQKDIGCMTL-UHFFFAOYSA-N COc1c2ccc(=O)oc2c(c2c1cco2)OC NPC234560 Daidzein 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one CHEMBL8145 5281708 254.06 -3.464 2.626 2.795 4.0 2.0 70.67 1.0 3.0 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H ZQSIJRDFPHDXIC-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O NPC235018 Cudratricusxanthone A 2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one CHEMBL200640 11153672 396.16 -4.137 2.92 5.274 6.0 3.0 107.97 4.0 3.0 InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3 FUEJTEBWTNXAPG-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)CC=C(C)C)O)O)(C)C NPC235059 Cinnamaldehyde (E)-3-phenylprop-2-enal CHEMBL293492 637511 132.06 -2.365 1.846 1.755 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-QPJJXVBHSA-N O=C/C=C/c1ccccc1 NPC23508 Ethyl Acetate ethyl acetate CHEMBL14152 8857 88.05 0.204 0.574 0.626 2.0 0.0 26.3 2.0 0.0 InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 XEKOWRVHYACXOJ-UHFFFAOYSA-N CCOC(=O)C NPC235190 Umbelliprenin 7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one CHEMBL156127 1781413 366.22 -6.301 4.939 6.605 3.0 0.0 39.44 9.0 2.0 InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ GNMUGVNEWCZUAA-WOWYBKFKSA-N CC(=CCC/C(=C/CC/C(=C/COc1ccc2ccc(=O)oc2c1)/C)/C)C NPC23559 Tanshinone Iia Sulfonate sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate CHEMBL1473252 23669322 373.08 -4.507 1.845 3.267 6.0 0.0 104.48 1.0 4.0 InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1 AZEZEAABTDXEHR-UHFFFAOYSA-M Cc1c2C(=O)C(=O)c3c4CCCC(C)(C)c4ccc3-c2oc1S(=O)(=O)[O-].[Na+] NPC235767 (7-Isothiocyanatoheptyl)(Methyl)Sulfane 1-isothiocyanato-7-methylsulfanylheptane CHEMBL3593948 10125146 203.08 -4.276 2.861 4.205 1.0 0.0 12.36 8.0 0.0 InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3 LDIRGNDMTOGVRB-UHFFFAOYSA-N CSCCCCCCCN=C=S NPC235797 Acrolein prop-2-enal CHEMBL721 7847 56.03 0.754 0.234 0.235 1.0 0.0 17.07 1.0 0.0 InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 HGINCPLSRVDWNT-UHFFFAOYSA-N C=CC=O NPC236176 Ovalicin (3S,4R,5S)-4-hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one CHEMBL562231 10957430 296.16 -3.76 1.107 2.223 5.0 1.0 71.59 4.0 3.0 InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1 NESRXFGQJARQNM-OWYFMNJBSA-N CO[C@@H]1C(=O)CC[C@@]2([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2 NPC236347 Epinephrine 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol CHEMBL679 5816 183.09 -2.996 -0.457 -0.815 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/t9-/m0/s1 UCTWMZQNUQWSLP-VIFPVBQESA-N CNC[C@@H](c1ccc(c(c1)O)O)O NPC236521 3-Isomangostin 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one CHEMBL464119 13873655 410.17 -3.553 3.803 5.966 6.0 2.0 89.13 3.0 4.0 InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3 KJCDBAVVDILRMP-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C NPC236637 Homoeriodictyol (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL490170 73635 302.08 -4.108 2.54 2.491 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-/m0/s1 FTODBIPDTXRIGS-ZDUSSCGKSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC236709 Succinic Acid butanedioic acid CHEMBL576 1110;21952380 118.03 -0.332 0.786 -0.439 4.0 2.0 74.6 3.0 0.0 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(=O)O NPC236769 Retusin 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one CHEMBL77966 5352005 358.11 -4.397 2.906 3.305 7.0 1.0 87.36 5.0 3.0 InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 HHGPYJLEJGNWJA-UHFFFAOYSA-N COc1cc(c2c(c1)oc(c1ccc(c(c1)OC)OC)c(c2=O)OC)O NPC236973 3-O-Beta-Dglucopyranosyl-(1->4)-6-Deoxy-Beta-D-Allopyranosyluzarigenin 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,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-14-hydroxy-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 CHEMBL2023572 57384108 682.36 -3.51 2.164 2.158 13.0 8.0 211.9 6.0 7.0 InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34-,35+/m1/s1 OQZGLOBKVNEEPK-HSASYKPZSA-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@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC237044 BIGUPJIJZYZJMV-VIBAHUMZSA-N n.a. CHEMBL251077 443672 329.13 -2.238 1.568 1.601 6.0 1.0 68.23 2.0 5.0 InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1 BIGUPJIJZYZJMV-VIBAHUMZSA-N CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 NPC237188 Sampangine n.a. CHEMBL435201 387195 232.06 -4.323 2.378 2.391 3.0 0.0 42.85 0.0 4.0 InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H BWQKHOMAOVUASZ-UHFFFAOYSA-N c1ccc2c(-c3c4c(ccn3)ccnc4C2=O)c1 NPC237202 Punicalagin n.a. CHEMBL506814 16148440 1084.07 -7.717 0.059 1.332 30.0 16.0 515.6 0.0 11.0 InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48-/m1/s1 ZJVUMAFASBFUBG-RILGRMFESA-N c1c2c(-c3c4c5c6c(c(-c7c(cc(c(c7O)O)O)C(=O)O[C@@H]7[C@@H](COC2=O)O[C@H]([C@H]2[C@H]7OC(=O)c7cc(c(c(c7-c7c(cc(c(c7O)O)O)C(=O)O2)O)O)O)O)c(c(c6oc4=O)O)O)c(=O)oc5c(c3O)O)c(c(c1O)O)O NPC237208 2-Hydroxy-4-(2-Hydroxy-4-Methoxy-6-Pentylbenzoyl)Oxy-6-Pentylbenzoic Acid 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-pentylbenzoic acid CHEMBL2006643 174857 444.21 -3.215 4.666 6.978 7.0 3.0 113.29 13.0 2.0 InChI=1S/C25H32O7/c1-4-6-8-10-16-13-19(15-20(26)22(16)24(28)29)32-25(30)23-17(11-9-7-5-2)12-18(31-3)14-21(23)27/h12-15,26-27H,4-11H2,1-3H3,(H,28,29) UTAQXQVSEKIWBB-UHFFFAOYSA-N CCCCCc1cc(OC)cc(c1C(=O)Oc1cc(O)c(c(c1)CCCCC)C(=O)O)O NPC237435 Baicalin (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL485818 64982 446.08 -3.671 0.236 1.275 11.0 6.0 187.12 4.0 4.0 InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 IKIIZLYTISPENI-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O NPC237503 Hederagenin 28-O-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)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1910843 21120798 634.41 -4.209 3.486 3.599 9.0 6.0 156.91 5.0 6.0 InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 WJMMBVSOQPALFO-DLQTVUGOSA-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]([C@@]2(C)CO)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC237506 Chicoric Acid (2S,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid CHEMBL29660 5470299 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)/b7-3+,8-4+/t19-,20-/m0/s1 YDDGKXBLOXEEMN-QFZCZCNSSA-N c1cc(c(cc1/C=C/C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)O)O NPC237560 Methyl (4R,4As)-4,8-Dihydroxy-6-Methyl-9-Oxo-4H-Xanthene-4A-Carboxylate methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4H-xanthene-4a-carboxylate CHEMBL91382 9926413 302.08 -3.741 1.479 2.447 6.0 1.0 89.9 2.0 3.0 InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1 BVPTZDRKEDPTOX-WBMJQRKESA-N Cc1cc(c2c(c1)O[C@]1(C(=CC=C[C@H]1O)C2=O)C(=O)OC)O NPC237594 Erythro-(7S,8R)-Guaiacylglycerol-B-Coniferyl Aldehyde Ether (E)-3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal CHEMBL2430312 73350868 374.14 -3.47 1.664 1.307 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-WGLWSTOQSA-N COc1cc(ccc1O)[C@@H]([C@@H](CO)Oc1ccc(/C=C/C=O)cc1OC)O NPC237667 Kazinol F 5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL457677 184311 396.23 -3.123 4.093 6.691 4.0 4.0 80.92 8.0 2.0 InChI=1S/C25H32O4/c1-16(2)8-12-21-19(7-5-6-18-10-11-20(26)15-23(18)27)14-24(28)25(29)22(21)13-9-17(3)4/h8-11,14-15,26-29H,5-7,12-13H2,1-4H3 PNQQDEFGJPUAGZ-UHFFFAOYSA-N CC(=CCc1c(CCCc2ccc(cc2O)O)cc(c(c1CC=C(C)C)O)O)C NPC237812 Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid CHEMBL17962 6274;6971009 155.07 -0.875 -1.514 -3.186 5.0 4.0 92.0 3.0 1.0 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N C(c1cnc[nH]1)[C@@H](C(=O)O)N NPC2379 (-)-Aculeatin A (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.5^{8}.2^{6}]pentadeca-9,12-dien-11-one CHEMBL498345 10047654 418.31 -6.061 4.457 6.573 4.0 1.0 55.76 12.0 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-/m0/s1 UAFRNLHPKTXIOW-GSLIJJQTSA-N CCCCCCCCCCCCC[C@@H]1C[C@@H](C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1)O NPC237901 JXLYSJRDGCGARV-XQKSVPLYSA-N n.a. CHEMBL22969 241903 810.42 -4.84 3.083 4.049 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-XQKSVPLYSA-N COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 NPC237946 Podofilox (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL61 10607 414.13 -3.61 1.967 1.654 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-/m0/s1 YJGVMLPVUAXIQN-XVVDYKMHSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O NPC237994 (E)-1-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-(8-Hydroxy-2,2-Dimethylchromen-6-Yl)Prop-2-En-1-One (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one CHEMBL2204386 5316801 406.18 -3.058 3.968 6.113 5.0 3.0 86.99 5.0 3.0 InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+ DYPJOHFWCNIBKZ-RMKNXTFCSA-N CC(=CCc1c(ccc(C(=O)/C=C/c2cc3C=CC(C)(C)Oc3c(c2)O)c1O)O)C NPC238023 O-Xylene 1,2-xylene CHEMBL45005 7237 106.08 -2.905 3.08 3.115 0.0 0.0 0.0 0.0 1.0 InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 CTQNGGLPUBDAKN-UHFFFAOYSA-N Cc1ccccc1C NPC238530 PQECCKIOFCWGRJ-HNNXBMFYSA-N n.a. CHEMBL2314732 12313091 325.13 -2.482 2.706 2.59 5.0 1.0 51.16 1.0 5.0 InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 PQECCKIOFCWGRJ-HNNXBMFYSA-N COc1ccc2c(c1O)CN1[C@@H](C2)c2cc3OCOc3cc2CC1 NPC238593 Ergolide [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate CHEMBL515974 185786 306.15 -3.153 1.725 1.249 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/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 JCDZXDWMCKMXFF-MMLVVLEOSA-N C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1CCC2=O)OC(=O)C NPC238629 Purpurin 1,2,4-trihydroxyanthracene-9,10-dione CHEMBL294264 6683 256.04 -4.044 1.86 2.726 5.0 2.0 91.67 0.0 3.0 InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H BBNQQADTFFCFGB-UHFFFAOYSA-N c1ccc2c(c1)C(=O)c1c(cc(c(c1C2=O)O)O)O NPC23870 Licoagrochacone A (E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL139702 5318998 338.15 -4.19 3.726 4.205 4.0 2.0 66.76 6.0 2.0 InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+ KAZSKMJFUPEHHW-DHZHZOJOSA-N C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC NPC238937 QYBCOSRUKXCALD-GHHTXBMSSA-N n.a. n.a. 11098414 294.21 -5.37 4.108 4.572 2.0 2.0 27.82 0.0 5.0 InChI=1S/C20H26N2/c1-19(2)12-8-9-20(3)15(10-12)17(22-19)11-14-13-6-4-5-7-16(13)21-18(14)20/h4-7,12,15,17,21-22H,8-11H2,1-3H3/t12-,15+,17+,20+/m0/s1 QYBCOSRUKXCALD-GHHTXBMSSA-N CC1(C)[C@H]2CC[C@]3(C)[C@H](C2)[C@@H](Cc2c4ccccc4[nH]c32)N1 NPC239185 Miltirone 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione CHEMBL45830 160142 282.16 -6.689 4.157 5.366 2.0 0.0 34.14 1.0 3.0 InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 FEFAIBOZOKSLJR-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C NPC239273 Cucurbitacin A [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-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 CHEMBL455518 5281315 574.31 -4.115 1.196 2.2 9.0 4.0 158.43 7.0 4.0 InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 IHTCCHVMPGDDSL-IVNGUWCNSA-N OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C NPC239312 Baicalein 5,6,7-trihydroxy-2-phenylchromen-4-one CHEMBL8260 5281605 270.05 -3.441 2.248 3.215 5.0 3.0 90.9 1.0 3.0 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H FXNFHKRTJBSTCS-UHFFFAOYSA-N Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1 NPC239584 Trilobine n.a. CHEMBL500324 169007 562.25 -7.902 3.71 6.72 7.0 1.0 61.42 2.0 9.0 InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1 XZAXGQMTBGFTFE-SVBPBHIXSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC NPC239737 Riboprine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol CHEMBL452867 24405 335.16 -2.071 0.503 0.712 9.0 4.0 128.78 4.0 3.0 InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 USVMJSALORZVDV-SDBHATRESA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C NPC239854 6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL281357 10421583 235.14 -3.38 3.227 4.135 1.0 0.0 3.24 0.0 4.0 InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3/t16-/m1/s1 BZKUYNBAFQJRDM-MRXNPFEDSA-N CN1CCc2c3[C@H]1Cc1ccccc1c3ccc2 NPC240084 Isoxanthopterin 2-amino-1,8-dihydropteridine-4,7-dione CHEMBL464251 10729 179.04 -3.042 -1.257 -1.972 7.0 4.0 118.25 0.0 2.0 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) GLKCOBIIZKYKFN-UHFFFAOYSA-N Oc1cnc2c(n1)[nH]c(=N)nc2O NPC24014 ACIODAKBJVREKJ-KSLKBLKXSA-N n.a. CHEMBL522636 3001696 320.24 -3.456 2.299 2.527 3.0 2.0 57.53 2.0 4.0 InChI=1S/C20H32O3/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/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1 ACIODAKBJVREKJ-KSLKBLKXSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C=O)CCC1)C NPC24019 Oxoglaucine n.a. CHEMBL470881 97662 351.11 -5.487 2.737 3.13 6.0 0.0 66.88 4.0 4.0 InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 ZYKCETVKVRJFGD-UHFFFAOYSA-N COc1cc2-c3c4c(ccnc4C(=O)c2cc1OC)cc(c3OC)OC NPC240509 SVWZPKRMGJFEFO-COQXYOOISA-N n.a. CHEMBL3358843 10384773 374.14 -4.359 2.108 2.29 7.0 2.0 108.26 1.0 7.0 InChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1 SVWZPKRMGJFEFO-COQXYOOISA-N O=C1OCC2=C1CC[C@]1([C@@]2(O)C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1(C3=O)C(C)C)O2)C NPC24101 N-P-Coumaroyl Tyramine (E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL64286 5372945 283.12 -2.95 2.883 2.588 4.0 3.0 69.56 6.0 2.0 InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+ RXGUTQNKCXHALN-BJMVGYQFSA-N Oc1ccc(cc1)CCN=C(/C=C/c1ccc(cc1)O)O NPC241085 BKRIPHYESIGPJC-LEDYUWLESA-N n.a. CHEMBL225922 5270670 460.39 -4.24 4.826 5.89 3.0 3.0 60.69 5.0 5.0 InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1 BKRIPHYESIGPJC-LEDYUWLESA-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@]54C[C@@]35CC[C@]12C)O NPC241089 2,4-Dihydroxybenzoic Acid 2,4-dihydroxybenzoic acid CHEMBL328910 1491 154.03 -1.715 1.422 1.63 4.0 3.0 77.76 1.0 1.0 InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) UIAFKZKHHVMJGS-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)O NPC241165 (+)-Calanolide B n.a. CHEMBL7121 65008 370.18 -3.819 4.39 5.035 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-SEDUGSJDSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@H](O)[C@@H]([C@H](O1)C)C NPC24125 Mappain 5-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,2-diol CHEMBL515325 5472227 448.26 -3.142 4.388 7.826 4.0 4.0 80.92 9.0 2.0 InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-13-24-15-22(18-28(32)29(24)33)11-12-23-16-26(30)25(27(31)17-23)14-9-20(3)4/h7,9-12,15-18,30-33H,6,8,13-14H2,1-5H3/b12-11+,21-10+ GJZKDVGLDGLPMB-ZVBRSKEYSA-N CC(=CCC/C(=C/Cc1cc(/C=C/c2cc(c(CC=C(C)C)c(c2)O)O)cc(c1O)O)/C)C NPC2413 (+)-Stepholidine (13aR)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol CHEMBL2334890 12442999 327.15 -1.814 2.868 1.937 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/t15-/m1/s1 JKPISQIIWUONPB-OAHLLOKOSA-N COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)O NPC241349 Isobutylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate CHEMBL9416 479500 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/t16-/m1/s1 BVRYLTBIGIAADD-MRXNPFEDSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C NPC241381 OSXWNRAKZUNVDR-QHEGXUBCSA-N n.a. n.a. 14162967 1032.55 -2.854 1.98 1.798 21.0 12.0 341.51 17.0 7.0 InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24-31,34-46,52-54,58-65H,9,11-22H2,1-8H3,(H,55,56)/t24-,25+,26+,27+,28+,29-,30+,31-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44-,45-,46-,48-,49+,50+,51-/m0/s1 OSXWNRAKZUNVDR-QHEGXUBCSA-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)O1)O)O)O)C NPC2414 2-Bromoaldisin 2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione CHEMBL440356 11064594 241.97 -3.182 1.275 1.498 4.0 2.0 61.96 0.0 2.0 InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13) INYSELGLAAADNH-UHFFFAOYSA-N Brc1[nH]c2c(c1)C(=O)CCNC2=O NPC241498 Hispidulin 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one CHEMBL293776 5281628 300.06 -3.631 2.444 3.154 6.0 3.0 100.13 2.0 3.0 InChI=1S/C16H12O6/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/h2-7,17,19-20H,1H3 IHFBPDAQLQOCBX-UHFFFAOYSA-N COc1c(cc2c(c(=O)cc(c3ccc(cc3)O)o2)c1O)O NPC241657 Glaucogenin C n.a. CHEMBL477935 44584797 360.19 -3.983 1.678 2.332 5.0 1.0 64.99 0.0 5.0 InChI=1S/C21H28O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h4,10,14-18,22H,3,5-9,11H2,1-2H3/t14-,15+,16-,17?,18+,20-,21-/m0/s1 ZCEYOMXMDDYIQP-ZYQXTWTMSA-N C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CCC2=CO[C@]3(C)[C@H]2C(CO3)OC1=O)O NPC241838 Kaempferide 3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL40919 5281666 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 SQFSKOYWJBQGKQ-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O NPC241854 (-)-Acanthoic Acid (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid CHEMBL512490 9817887 302.22 -4.781 3.18 4.582 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/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,16-,18-,19-,20+/m0/s1 TVHDZSRRHQKNEZ-MGFONVBGSA-N C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O NPC24193 Justicidin-E 5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL304236 363128 348.06 -6.733 3.208 4.496 6.0 0.0 63.22 1.0 6.0 InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2 VSMWRDYVLPCABE-UHFFFAOYSA-N c1cc2c(cc1c1c3cc4c(cc3cc3c1COC3=O)OCO4)OCO2 NPC241935 Shizukaol F n.a. CHEMBL1813268 56681897 732.28 -4.873 2.775 3.472 13.0 1.0 185.87 2.0 9.0 InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3/b16-8+,30-17-/t18-,21-,23-,24+,25-,26+,32+,34+,37+,38+,39+,40+/m1/s1 XOCHXEVAPBOSPH-RCNNXFIWSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C=C(\C)/COC(=O)CCC(=O)OC1)[C@@H]1[C@H]2C1)C)/C NPC242350 Rel-1Alpha,3Beta-Dihydroxy-Olean-18-Ene (1S,3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-1,3-diol CHEMBL1956940 57391286 442.38 -5.748 4.958 6.393 2.0 2.0 40.46 0.0 5.0 InChI=1S/C30H50O2/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/h18-19,21-24,31-32H,9-17H2,1-8H3/t19-,21+,22+,23+,24+,27-,28-,29-,30+/m1/s1 KDVPRLJVCKYSQH-VTNDHLKMSA-N O[C@H]1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1(C3=CC(C)(C)CC1)C)(C)C NPC242364 Bullatacin 4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one CHEMBL1159657 46905041 608.47 -4.922 4.877 8.654 7.0 4.0 112.52 24.0 3.0 InChI=1S/C36H64O7/c1-3-4-5-6-7-10-13-16-19-30(38)32-21-23-34(42-32)35-24-22-33(43-35)31(39)20-17-14-11-8-9-12-15-18-29(37)26-28-25-27(2)41-36(28)40/h25,27,29-35,37-39H,3-24,26H2,1-2H3/t27?,29?,30-,31-,32+,33+,34+,35+/m1/s1 PJQMINRIJUCTIZ-FKONRUPGSA-N CCCCCCCCCC[C@H]([C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@@H](CCCCCCCCCC(CC3=CC(C)OC3=O)O)O)O2)O1)O NPC242580 Vitamin E (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol CHEMBL47 14985 430.38 -6.995 6.874 9.852 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-/m1/s1 GVJHHUAWPYXKBD-IEOSBIPESA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C NPC242662 TYLVGQKNNUHXIP-MHHARFCSSA-N n.a. CHEMBL302324 155831 811.32 -4.425 2.265 3.538 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-MHHARFCSSA-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](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O NPC242666 Vernodalin [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate CHEMBL251225 179375 360.12 -2.787 0.784 0.487 7.0 1.0 99.13 5.0 3.0 InChI=1S/C19H20O7/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/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 ZSXNBLOPYIJLQV-WSVVRNJXSA-N OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2 NPC242885 (-)-Dihydroguaiareticacid 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL375927 11602375 330.18 -4.531 4.296 4.426 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/t13-,14-/m1/s1 ADFOLUXMYYCTRR-ZIAGYGMSSA-N C[C@H](Cc1ccc(c(c1)OC)O)[C@H](C)Cc1ccc(c(c1)OC)O NPC242893 3-(3,4-Dihydroxyphenyl)-7-Hydroxychromen-4-One 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one CHEMBL13486 5284648 270.05 -3.541 2.47 2.358 5.0 3.0 90.9 1.0 3.0 InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H DDKGKOOLFLYZDL-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O NPC242895 Phloretin 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one CHEMBL45068 4788 274.08 -3.378 2.789 2.726 5.0 4.0 97.99 4.0 2.0 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 VGEREEWJJVICBM-UHFFFAOYSA-N Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O NPC242928 Murrayafoline A 1-methoxy-3-methyl-9H-carbazole CHEMBL490667 375150 211.1 -5.037 3.749 3.993 2.0 1.0 25.02 1.0 3.0 InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-14(11)13(8-9)16-2/h3-8,15H,1-2H3 HDETUOZJFUNSKG-UHFFFAOYSA-N Cc1cc2c3ccccc3[nH]c2c(c1)OC NPC242930 Anandamide (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide CHEMBL15848 5281969 347.28 -2.944 2.364 1.538 3.0 2.0 49.33 17.0 0.0 InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- LGEQQWMQCRIYKG-DOFZRALJSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=NCCO)O NPC243083 Pinocembrin (2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL399910 68071 256.07 -3.974 2.879 3.027 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-/m0/s1 URFCJEUYXNAHFI-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 NPC243272 5-O-Methylembelin 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione CHEMBL471270 171489 308.2 -4.1 3.702 5.252 4.0 3.0 69.92 10.0 1.0 InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3 KHBJLRRAMCJZLZ-UHFFFAOYSA-N CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O NPC243305 Dihydrocelastrol (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid CHEMBL1092797 10411574 452.29 -3.632 3.273 5.536 4.0 3.0 77.76 1.0 5.0 InChI=1S/C29H40O4/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/h8,15,22,30-31H,7,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 WZAUFGYINZYCKH-JJWQIEBTSA-N Oc1cc2c(c(c1O)C)CC=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C NPC243319 (E)-3-(1H-Imidazol-5-Yl)Prop-2-Enoic Acid (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid CHEMBL1236602 736715 138.04 -0.238 -0.592 0.057 4.0 2.0 65.98 2.0 1.0 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ LOIYMIARKYCTBW-OWOJBTEDSA-N C(=C\C(=O)O)/c1cnc[nH]1 NPC243454 BIQLCSCFEQRHME-WDYNHAJCSA-N n.a. CHEMBL450175 9960485 608.29 -6.215 3.814 6.157 8.0 1.0 70.65 4.0 8.0 InChI=1S/C37H40N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1 BIQLCSCFEQRHME-WDYNHAJCSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3NCC2)ccc4OC)cc1)C NPC243475 HDNHBCSWFYFPAN-IRXDYDNUSA-N n.a. n.a. 216272 287.15 -3.218 1.152 1.413 4.0 0.0 38.77 3.0 3.0 InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1 HDNHBCSWFYFPAN-IRXDYDNUSA-N CN1CC[C@@]2(C=CC(=O)C[C@H]12)c1ccc(c(c1)OC)OC NPC243483 Nalorphine (4R,4aR,7S,7aR,12bS)-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol CHEMBL415284 5284595 311.15 -2.731 1.522 2.394 4.0 2.0 52.93 2.0 5.0 InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1 UIQMVEYFGZJHCZ-SSTWWWIQSA-N C=CCN1CC[C@]23[C@H]4C=C[C@@H]([C@@H]3Oc3c(ccc(C[C@@H]14)c23)O)O NPC243509 Pentosalen 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one CHEMBL453805 10212 270.09 -4.58 3.532 3.879 4.0 0.0 52.58 3.0 3.0 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 OLOOJGVNMBJLLR-UHFFFAOYSA-N CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C NPC243626 Gelsemicine n.a. CHEMBL523430 5462428 358.19 -5.032 2.858 3.232 6.0 1.0 60.03 3.0 6.0 InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/p+1/t12-,13+,15-,16+,18-,20+/m1/s1 RIHQHYIWKHVLRH-XKTBTPLDSA-N CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)[NH2+]1)c1ccc(cc1N(C4=O)OC)OC NPC243677 Artepillin (E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid CHEMBL456309 5472440 300.17 -4.699 3.916 5.52 3.0 2.0 57.53 6.0 1.0 InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/p-1/b10-7+ KABCFARPAMSXCC-JXMROGBWSA-N CC(=CCc1cc(/C=C/C(=O)[O-])cc(CC=C(C)C)c1O)C NPC244112 (+)-(S)-13Abeta-Isotylocrebrine (13aS)-3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL520783 12304631 393.19 -4.636 3.45 4.35 5.0 0.0 40.16 4.0 5.0 InChI=1S/C24H27NO4/c1-26-20-8-7-15-16-10-14-6-5-9-25(14)13-19(16)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1 ZRGRTHUWZSWRSQ-AWEZNQCLSA-N COc1cc2c(cc1OC)c1CN3CCC[C@H]3Cc1c1c2c(OC)c(OC)cc1 NPC244336 Nostocyclopeptide A2 n.a. CHEMBL506743 n.a. 790.4 -2.63 1.283 0.402 17.0 9.0 266.2 10.0 4.0 InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 OYHPNVXZUBWKJE-ZYAMHZMNSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCC(=N)O)N=C(O)CN=C(O)[C@@H](/N=C/[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)CO)C[C@H](C2)C)O)Cc1ccccc1)Cc1ccc(cc1)O)C NPC244441 Malabaricone C 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one CHEMBL524100 100313 358.18 -3.37 3.84 5.441 5.0 4.0 97.99 10.0 2.0 InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2 HCOZRFYGIFMIEX-UHFFFAOYSA-N Oc1cc(CCCCCCCCC(=O)c2c(O)cccc2O)ccc1O NPC244495 Osthenol 7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL350475 5320318 230.09 -3.124 2.778 3.391 3.0 1.0 50.44 2.0 2.0 InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 RAKJVIPCCGXHHS-UHFFFAOYSA-N CC(=CCc1c(ccc2ccc(=O)oc12)O)C NPC244509 Nostocyclopeptide A1 n.a. CHEMBL451336 n.a. 756.42 -2.434 1.322 0.555 17.0 9.0 266.2 10.0 3.0 InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 TZHROWIOAVYSMP-DOPKCXIESA-N CC[C@H](C)[C@H]1C(=N[C@@H](CO)C(=O)N2C[C@@H](C)C[C@H]2C(=N[C@@H](CC(C)C)/C=N/[C@@H](Cc2ccc(cc2)O)C(=NCC(=N[C@H](CCC(=N)O)C(=N1)O)O)O)O)O NPC244738 Phenethylisothiocyanate 2-isothiocyanatoethylbenzene CHEMBL151649 16741 163.05 -3.162 2.671 3.27 1.0 0.0 12.36 3.0 1.0 InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 IZJDOKYDEWTZSO-UHFFFAOYSA-N S=C=NCCc1ccccc1 NPC244799 Fraxidin Methyl Ether 6,7,8-trimethoxychromen-2-one CHEMBL253551 3083928 236.07 -2.201 1.473 1.239 5.0 0.0 57.9 3.0 2.0 InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3 RAYQKHLZHPFYEJ-UHFFFAOYSA-N COc1c(OC)c(OC)cc2c1oc(=O)cc2 NPC245094 Dinoxin B (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one CHEMBL1689424 51041991 632.32 -3.461 1.801 1.243 11.0 6.0 183.21 7.0 6.0 InChI=1S/C34H48O11/c1-16-11-24(44-31(42)20(16)15-43-32-30(41)29(40)28(39)25(14-36)45-32)19(13-35)22-10-9-21-18-8-7-17-5-4-6-26(37)33(17,2)23(18)12-27(38)34(21,22)3/h4,6-7,18-19,21-25,27-30,32,35-36,38-41H,5,8-15H2,1-3H3/t18-,19-,21-,22+,23-,24+,25+,27+,28+,29-,30+,32+,33-,34-/m0/s1 LZMUHRZRHBVVTP-MHEOYVQJSA-N OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)[C@H]1CC(=C(C(=O)O1)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC245244 3-[(2R)-Piperidin-2-Yl]Pyridine 3-[(2R)-piperidin-2-yl]pyridine CHEMBL1496898 641266 162.12 0.297 0.903 0.425 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-/m1/s1 MTXSIJUGVMTTMU-SNVBAGLBSA-N C1CCN[C@H](C1)c1cccnc1 NPC245531 Chlorothalonil 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile CHEMBL468167 15910 263.88 -5.683 2.319 3.801 2.0 0.0 47.58 0.0 1.0 InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 CRQQGFGUEAVUIL-UHFFFAOYSA-N N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl NPC245552 [2-Methoxy-4-[(E)-Prop-1-Enyl]Phenyl] Acetate [2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate CHEMBL1609480 876160 206.09 -2.678 1.749 1.958 3.0 0.0 35.53 4.0 1.0 InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+ IUSBVFZKQJGVEP-SNAWJCMRSA-N C/C=C/c1ccc(c(c1)OC)OC(=O)C NPC245896 Pyrene pyrene CHEMBL279564 31423 202.08 -7.099 4.069 5.096 0.0 0.0 0.0 0.0 4.0 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N c1cc2ccc3c4c2c(c1)ccc4ccc3 NPC245948 (5R,6R,7R,8R)-8-Hydroxy-7-(Hydroxymethyl)-5-(3,4,5-Trimethoxyphenyl)-5,6,7,8-Tetrahydrobenzo[F][1,3]Benzodioxole-6-Carboxylic Acid (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid CHEMBL32955 134632 432.14 -3.37 1.247 1.238 9.0 3.0 123.91 6.0 4.0 InChI=1S/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26)/t13-,18+,19-,20-/m0/s1 XRBSKUSTLXISAB-XVVDYKMHSA-N OC[C@@H]1[C@@H](O)c2cc3OCOc3cc2[C@H]([C@H]1C(=O)O)c1cc(OC)c(c(c1)OC)OC NPC245975 Bikaverin 6,11-dihydroxy-3,8-dimethoxy-1-methylbenzo[b]xanthene-7,10,12-trione CHEMBL373432 5281730 382.07 -4.731 2.376 3.982 8.0 2.0 123.27 2.0 4.0 InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3 ZOQMSOSJEWBMHP-UHFFFAOYSA-N Cc1cc(cc2c1c(=O)c1c(c3C(=O)C=C(C(=O)c3c(c1o2)O)OC)O)OC NPC246162 (+)-Taxifolin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL66 439533 304.06 -2.662 -0.142 0.449 7.0 5.0 127.45 1.0 3.0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 CXQWRCVTCMQVQX-LSDHHAIUSA-N c1cc(c(cc1[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)O)O NPC24627 11-O-Galloylbergenin [(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL1808739 56680102 480.09 -2.876 0.33 1.069 13.0 7.0 212.67 5.0 4.0 InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3/t11-,14-,16+,18+,19-/m1/s1 CDRRULDABVKKHU-YQBPHPIXSA-N COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]1OC2=O)O)O NPC246679 O-Coumaric Acid (E)-3-(2-hydroxyphenyl)prop-2-enoic acid CHEMBL52564 637540 164.05 -1.564 1.877 2.182 3.0 2.0 57.53 2.0 1.0 InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ PMOWTIHVNWZYFI-AATRIKPKSA-N OC(=O)/C=C/c1ccccc1O NPC246693 Shikonin 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione CHEMBL9470 479503 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-/m1/s1 NEZONWMXZKDMKF-SNVBAGLBSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C NPC246903 Angelicin furo[2,3-h]chromen-2-one CHEMBL53569 10658 186.03 -3.391 2.392 2.101 3.0 0.0 43.35 0.0 3.0 InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H XDROKJSWHURZGO-UHFFFAOYSA-N O=c1ccc2c(o1)c1ccoc1cc2 NPC246956 3-Hydroxylup-20(29)-En-28-Amide (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-carboxamide CHEMBL583224 10161414 455.38 -5.586 5.217 5.364 3.0 3.0 63.32 2.0 5.0 InChI=1S/C30H49NO2/c1-18(2)19-10-15-30(25(31)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h19-24,32H,1,8-17H2,2-7H3,(H2,31,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 MUWODHNJOGREGP-FZFNOLFKSA-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)CC[C@@H](C1(C)C)O)C(=N)O NPC247190 3Beta-[(O-Beta-D-Glucopyranosyl-(1->3)-4,6-Dideoxy-2-O-Methyl-Beta-D-Gulopyranosyl)]-5Beta,14Beta-Dihydroxy-19-Oxocard-20(22)Enolide (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3R,4R,6R)-3-methoxy-6-methyl-4-[(2R,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 CHEMBL553660 44139361 710.35 -3.008 0.825 1.007 14.0 7.0 217.97 8.0 7.0 InChI=1S/C36H54O14/c1-18-12-24(49-31-29(42)28(41)27(40)25(15-37)50-31)30(45-3)32(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-13-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h13,17-18,20-25,27-32,37,40-44H,4-12,14-16H2,1-3H3/t18-,20+,21-,22+,23-,24-,25-,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+/m1/s1 VTQWFYXLYNJGCR-OJSOPAHASA-N C[C@@H]1C[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[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC247553 Umbelliferone 7-hydroxychromen-2-one CHEMBL51628 5281426 162.03 -2.201 1.249 1.311 3.0 1.0 50.44 0.0 2.0 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H ORHBXUUXSCNDEV-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)cc2 NPC247902 Epicorazine A n.a. CHEMBL2024572 57383998 420.04 -3.384 0.028 0.097 8.0 0.0 108.9 0.0 7.0 InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8-,11+,12+,13+,14+,17-,18-/m1/s1 RCODXLGTKJXDNC-UORGKRBOSA-N O[C@H]1C=CC(=O)[C@@H]2[C@@H]1N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O NPC247976 4-Hydroxysaprothoquinone 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione CHEMBL453303 5325817 314.19 -5.438 3.381 4.04 3.0 1.0 54.37 5.0 2.0 InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3 QJYXXTULLNTAEX-UHFFFAOYSA-N CC(C)C1=Cc2ccc(C)c(CCCC(C)(C)O)c2C(=O)C1=O NPC248132 Acanthoside B (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-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 CHEMBL573710 45482321 580.22 -3.3 1.226 0.547 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+/m1/s1 WEKCEGQSIIQPAQ-FKLBZQFOSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC24833 Cyclopent-2-Enone cyclopent-2-en-1-one CHEMBL52190 13588 82.04 -0.39 0.618 0.449 1.0 0.0 17.07 0.0 1.0 InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2 BZKFMUIJRXWWQK-UHFFFAOYSA-N C1=CC(=O)CC1 NPC248573 Cis-Resveratrol 5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol CHEMBL87333 1548910 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-UPHRSURJSA-N Oc1ccc(cc1)/C=C\c1cc(O)cc(c1)O NPC24861 Granilin (3aR,4aS,6R,8S,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one CHEMBL1912055 21593565 264.14 -2.166 0.513 0.635 4.0 2.0 66.76 0.0 3.0 InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11-,12-,13+,15-/m1/s1 ZEIYNPAINVEWGP-PVZBEVCSSA-N O[C@@H]1C[C@H](O)[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C NPC248758 YQNLDLVKFNZFTI-POLCOUMTSA-N n.a. CHEMBL3358082 n.a. 332.2 -2.867 3.594 2.504 4.0 2.0 74.6 2.0 4.0 InChI=1S/C20H28O4/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/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t12-,14+,15+,18-,19-,20+/m1/s1 YQNLDLVKFNZFTI-POLCOUMTSA-N C[C@@]12CCC[C@](C)([C@H]1CC[C@]13C[C@@H](CC[C@@H]23)C(=C1)C(=O)O)C(=O)O NPC248884 Falcarindiol (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol CHEMBL69018 5281148 260.18 -4.123 3.519 3.881 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-YWALDVPYSA-N CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O NPC248944 Sarsasapogenin n.a. CHEMBL1171146 92095 416.33 -5.764 5.163 6.3 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-WWASVFFGSA-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)(C)CC[C@@H](C3)O)C NPC248970 Acetylcysteine (2R)-2-acetamido-3-sulfanylpropanoic acid CHEMBL600 12035 163.03 -0.688 -0.913 -0.402 4.0 2.0 66.4 4.0 0.0 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 PWKSKIMOESPYIA-BYPYZUCNSA-N CC(=N[C@@H](CS)C(=O)O)O NPC249405 Dehydroroemerine n.a. CHEMBL1171263 161899 277.11 -7.029 3.667 5.262 3.0 0.0 21.7 0.0 5.0 InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 YUWBTKIVDAWQHK-UHFFFAOYSA-N CN1CCc2cc3c(c4c5ccccc5cc1c24)OCO3 NPC249797 (13Ar)-3,10-Dimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline-2,9-Diol (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol CHEMBL1395394 1152279 327.15 -1.794 2.617 2.087 5.0 2.0 62.16 2.0 4.0 InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1 KNWVMRVOBAFFMH-OAHLLOKOSA-N COc1ccc2C[C@@H]3c4cc(c(cc4CCN3Cc2c1O)OC)O NPC249996 KRRIBHWRCGOGAF-MHZLTWQESA-N n.a. CHEMBL452663 10415402 560.23 -8.563 3.733 7.111 7.0 0.0 61.75 2.0 9.0 InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1 KRRIBHWRCGOGAF-MHZLTWQESA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5C(=NCCc5cc4Oc1c(c3)OC)C2 NPC250178 N6-(4-Hydroxybenzyl)Adenine Riboside (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol CHEMBL224024 10474479 373.14 -2.476 0.122 -0.266 10.0 5.0 149.01 4.0 4.0 InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 UGVIXKXYLBAZND-LSCFUAHRSA-N c1cc(ccc1CNc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O)O NPC25043 GIMKEHNOTHXONN-NXBFFCPZSA-N n.a. CHEMBL2165713 442043 556.25 -4.614 4.255 5.641 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-NXBFFCPZSA-N O=C(c1ccccc1)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C NPC250432 Delphinidin Chloride 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride CHEMBL590878 68245 302.04 -3.375 1.617 2.05 7.0 5.0 135.51 1.0 3.0 InChI=1S/C15H10O7.ClH/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;/h1-5H,(H5-,16,17,18,19,20,21);1H FFNDMZIBVDSQFI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)[O-].Cl NPC250436 Epigalocatechin Gallate [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL297453 65064 458.08 -3.917 0.652 1.893 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-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N c1c(cc(c(c1O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O NPC250556 Peruvoside (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL1075790 12314120 548.3 -3.732 2.59 2.624 9.0 4.0 138.82 5.0 6.0 InChI=1S/C30H44O9/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/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 PMTSPAGBAFCORP-HBUONDEYSA-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)OC)O NPC250769 4-[[(2R)-3,3-Dimethyloxiran-2-Yl]Methoxy]Furo[3,2-G]Chromen-7-One 4-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one CHEMBL1609439 928465 286.08 -4.541 3.109 3.547 5.0 0.0 65.11 3.0 4.0 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1 QTAGQHZOLRFCBU-CYBMUJFWSA-N CC1(C)[C@@H](COc2c3ccc(=O)oc3cc3c2cco3)O1 NPC250834 Methyl Carbamimidothioate methyl carbamimidothioate CHEMBL356703 5142 90.03 -1.348 -0.455 -0.462 2.0 3.0 49.87 1.0 0.0 InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4) SDDKIZNHOCEXTF-UHFFFAOYSA-N CSC(=N)N NPC250999 Zinc;1-Oxidopyridine-2-Thione zinc;1-oxidopyridine-2-thione CHEMBL3392049 3005837 126.0 -1.262 -2.152 -0.632 2.0 0.0 27.99 0.0 1.0 InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2 PICXIOQBANWBIZ-UHFFFAOYSA-N S=c1ccccn1[O-].S=c1ccccn1[O-].[Zn+2] NPC251236 Quassimarin n.a. CHEMBL444177 44566234 536.23 -4.284 0.57 1.368 11.0 2.0 162.73 6.0 5.0 InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24-,25-,26-,27+/m0/s1 FXMIXHYJCNZLFE-ZXNWRKIUSA-N CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)(OC(=O)C)C NPC251580 Isotrilobine n.a. CHEMBL503241 12310578 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)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-/m0/s1 SVMNNRZZJAFEJM-NSOVKSMOSA-N CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)cc(c(c2O4)O3)OC)OC NPC251735 HGNHIFJNOKGSKI-VMPREFPWSA-N n.a. CHEMBL510022 10031631 608.29 -5.541 4.022 5.892 8.0 1.0 72.86 3.0 8.0 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 HGNHIFJNOKGSKI-VMPREFPWSA-N CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)O)OC NPC251866 Convallatoxin (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,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-carbaldehyde CHEMBL399336 441852 550.28 -3.229 0.522 1.294 10.0 6.0 170.05 4.0 6.0 InChI=1S/C29H42O10/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/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 HULMNSIAKWANQO-JQKSAQOKSA-N O=C[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 NPC252154 Cyclopentanol cyclopentanol CHEMBL288998 7298 86.07 -0.186 0.73 0.653 1.0 1.0 20.23 0.0 1.0 InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 XCIXKGXIYUWCLL-UHFFFAOYSA-N C1CCC(C1)O NPC252208 2-Acetyl-8-Hydroxynaphtho-[2,3-B]Furan-4,9-Dione 2-acetyl-8-hydroxybenzo[f][1]benzofuran-4,9-dione CHEMBL493650 9881541 256.04 -4.219 2.345 2.816 5.0 1.0 84.58 1.0 3.0 InChI=1S/C14H8O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-5,16H,1H3 MYDAXHYLQBNETF-UHFFFAOYSA-N CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1O NPC252281 YBOYAYYCPCFQMW-MWVKEAAGSA-N n.a. CHEMBL1564371 16745515 556.23 -4.911 3.596 4.033 10.0 0.0 107.98 9.0 4.0 InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m0/s1 YBOYAYYCPCFQMW-MWVKEAAGSA-N C/C=C(/C)\C(=O)O[C@H]1[C@H](C)[C@H](C)[C@@H](c2cc(c(c(c2-c2c1cc1c(c2OC)OCO1)OC)OC)OC)OC(=O)C NPC252433 (3S,3As,5Ar,9R,9As,9Bs)-9-Hydroxy-3,5A,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydrobenzo[G][1]Benzofuran-2,6-Dione (3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione CHEMBL1422618 94253 264.14 -3.164 1.194 1.288 4.0 1.0 63.6 0.0 3.0 InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 NGPDZEACIWDCKX-WUDKWMPASA-N C[C@H]1[C@@H]2CC[C@@]3(C)C(=O)C=C[C@](C)([C@@H]3[C@H]2OC1=O)O NPC252603 Theophylline 1,3-dimethyl-7H-purine-2,6-dione CHEMBL190 2153 180.06 -1.815 0.276 0.153 6.0 1.0 72.68 0.0 2.0 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Cn1c(=O)n(C)c2c(c1=O)nc[nH]2 NPC252679 Rosthorin A n.a. CHEMBL399104 44445757 364.19 -3.578 1.344 1.419 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-BAFGBBEMSA-N C=C1[C@@H]2C[C@@H]([C@H]3[C@@]45CCCC(C)(C)[C@H]5[C@@H]([C@]([C@@]3(C1=O)[C@@H]2O)(O)OC4)O)O NPC25270 Cirsiliol 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one CHEMBL72637 160237 330.07 -3.627 2.409 2.876 7.0 3.0 109.36 3.0 3.0 InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 IMEYGBIXGJLUIS-UHFFFAOYSA-N COc1cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c(c1OC)O NPC252860 Chrysanthemic Acid, Ethyl Ester ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CHEMBL1596099 7334 196.15 -4.568 3.972 4.111 2.0 0.0 26.3 4.0 1.0 InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3 VIMXTGUGWLAOFZ-UHFFFAOYSA-N CCOC(=O)C1C(C1(C)C)C=C(C)C NPC253043 Predicentrine (6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol CHEMBL404136 10042942 341.16 -2.444 2.97 2.493 5.0 1.0 51.16 3.0 4.0 InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 OUTYMWDDJORZOH-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(O)cc3CCN1C NPC253423 4-Methylbenzoic Acid 4-methylbenzoic acid CHEMBL21708 7470 136.05 -2.621 1.548 2.497 2.0 1.0 37.3 1.0 1.0 InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) LPNBBFKOUUSUDB-UHFFFAOYSA-N Cc1ccc(cc1)C(=O)O NPC253456 Calotropin n.a. CHEMBL495949 16142 532.27 -3.675 2.414 3.311 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-NYVHBPEFSA-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 NPC253580 Bisnicalaterine B n.a. CHEMBL1778841 46846152 605.39 -1.002 4.465 4.002 6.0 3.0 64.42 4.0 9.0 InChI=1S/C39H48N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,25,31-32,38,40,44H,5,8,13-23H2,1-3H3/p+1/b24-4-/t25-,31-,32+,38-,39+,43+/m0/s1 VOTSDECPXOPQEF-RDIXYSTHSA-O OCC[C@H]1C[C@@H]2c3[nH]c4c(c3CC[N@@+]2(C/C/1=C/C)C)c(c(cc4)O)[C@@H]1C[C@@]2(CC)CCCN3[C@H]2c2n1c1ccccc1c2CC3 NPC253611 MIBQGVWGYOOZBJ-ZDFBONGQSA-N n.a. CHEMBL220854 44419680 1060.58 -4.0 2.474 2.271 21.0 12.0 325.83 10.0 10.0 InChI=1S/C53H88O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-46,54-65H,9-22H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51-,52+,53-/m0/s1 MIBQGVWGYOOZBJ-ZDFBONGQSA-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]5CC(C)(C)CC[C@]5(CO4)[C@@H](C[C@@]32C)O)C1(C)C)O)O)O)O)O NPC253622 XCJSWJPRPDMYLS-UHFFFAOYSA-N n.a. n.a. 14630664 346.12 -3.96 3.806 4.702 4.0 3.0 69.92 3.0 4.0 InChI=1S/C22H18O4/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/h2-9,11-12,23-25H,10H2,1H3 XCJSWJPRPDMYLS-UHFFFAOYSA-N COc1cc(c(Cc2ccc(cc2)O)c2ccc3cc(ccc3c12)O)O NPC253645 KWVISVAMQJWJSZ-DXZIWIJNSA-N n.a. CHEMBL372484 16061352 413.33 -4.817 4.309 5.169 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-DXZIWIJNSA-N CC1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC253662 Miquelianin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1098724 12304323 464.1 -3.564 -0.013 0.264 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-DHALZPNHSA-N 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 NPC253703 Cycloheximide 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione CHEMBL123292 6197 281.16 -1.595 -0.597 0.51 5.0 2.0 83.47 3.0 2.0 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 YPHMISFOHDHNIV-FSZOTQKASA-N C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O NPC253746 Methyl P-Hydroxycinnamate methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL146816 5319562 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-QPJJXVBHSA-N COC(=O)/C=C/c1ccc(cc1)O NPC253883 (+/-)-Antofine 2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL244969 5316514 363.18 -4.423 3.607 4.481 4.0 0.0 30.93 3.0 5.0 InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3 NCVWJDISIZHFQS-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC2C1)OC NPC254000 2,4-Bis-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol CHEMBL182868 11282492 456.19 -3.406 3.985 5.334 5.0 4.0 90.15 8.0 4.0 InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3 DSCBUYFNNVREGM-UHFFFAOYSA-N COc1cc(c(Cc2ccc(cc2)O)c(CCc2cccc(c2)O)c1Cc1ccc(cc1)O)O NPC254053 Leonurine 4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate CHEMBL1290284 161464 311.15 -2.708 0.662 0.884 8.0 5.0 129.39 9.0 1.0 InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17) WNGSUWLDMZFYNZ-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=N)N NPC254240 Akuammigine n.a. CHEMBL122404 1268096 352.18 -2.819 3.39 4.004 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+/m0/s1 GRTOGORTSDXSFK-BMYCAMMWSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C NPC254441 DMJTVGRMFGITRL-SVBPBHIXSA-N n.a. CHEMBL505269 10257281 562.25 -7.899 3.866 6.668 7.0 1.0 63.63 1.0 9.0 InChI=1S/C35H34N2O5/c1-36-12-10-22-18-31-32-19-25(22)26(36)15-21-6-9-29(39-3)30(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)17-28(38)34(41-31)35(33)42-32/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 DMJTVGRMFGITRL-SVBPBHIXSA-N CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)cc(c(c2O4)O3)O)OC NPC254509 BDHQMRXFDYJGII-UEBIAWITSA-N n.a. CHEMBL376350 94204 440.4 -6.685 5.997 7.904 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-UEBIAWITSA-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)O NPC254524 Cyclopentanone cyclopentanone CHEMBL18620 8452 84.06 0.178 -0.163 0.403 1.0 0.0 17.07 0.0 1.0 InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 BGTOWKSIORTVQH-UHFFFAOYSA-N C1CCC(=O)C1 NPC254588 Genkwadaphnin n.a. CHEMBL1096218 46886776 604.23 -4.075 3.005 3.474 10.0 3.0 144.28 7.0 7.0 InChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1 RWZIZQFWAANZRA-KUTWFHBRSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OCO[C@@]3(C(=C)C)[C@@H]([C@H]([C@@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)Oc1ccccc1)C)OC(=O)c1ccccc1 NPC254610 N-(2-Phenylethyl)-1,3-Benzodioxole-5-Carboxamide N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide CHEMBL1440317 669595 269.11 -3.748 3.075 2.721 4.0 1.0 47.56 5.0 3.0 InChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18) KBJGLIJMWJNSKP-UHFFFAOYSA-N OC(=NCCc1ccccc1)c1ccc2c(c1)OCO2 NPC254847 Emodin 1,3,8-trihydroxy-6-methylanthracene-9,10-dione CHEMBL289277 3220 270.05 -5.594 2.845 3.856 5.0 3.0 94.83 0.0 3.0 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 RHMXXJGYXNZAPX-UHFFFAOYSA-N Cc1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)O)C2=O NPC254850 Verticillin B n.a. CHEMBL1089315 46885542 712.09 -4.408 2.024 2.881 13.0 5.0 165.99 2.0 12.0 InChI=1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1 YABFNIMWFFFBHC-LRESJZTJSA-N OC[C@]12SS[C@]3(N(C1=O)[C@H]1Nc4c([C@]1([C@@H]3O)[C@@]13c5ccccc5N[C@@H]1N1[C@@]5([C@H]3O)SS[C@@](C1=O)(N(C5=O)C)C)cccc4)C(=O)N2C NPC25495 Casticin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one CHEMBL452767 5315263 374.1 -4.077 2.525 2.772 8.0 2.0 107.59 5.0 3.0 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 PJQLSMYMOKWUJG-UHFFFAOYSA-N COc1ccc(cc1O)c1c(c(=O)c2c(cc(c(c2O)OC)OC)o1)OC NPC255073 2,4-Dimethoxybenzaldehyde 2,4-dimethoxybenzaldehyde CHEMBL234216 69175 166.06 -2.305 1.663 1.879 3.0 0.0 35.53 3.0 1.0 InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3 LWRSYTXEQUUTKW-UHFFFAOYSA-N COc1cc(OC)ccc1C=O NPC25513 Cyfusine 1,2,3,3a,4,9b-hexahydropyrrolo[3,4-a]indolizin-6-one CHEMBL404660 11708150 176.09 0.205 0.357 0.023 3.0 1.0 34.03 0.0 3.0 InChI=1S/C10H12N2O/c13-10-3-1-2-9-8-5-11-4-7(8)6-12(9)10/h1-3,7-8,11H,4-6H2 CXOGMMQKRNROKJ-UHFFFAOYSA-N c1cc2C3CNCC3Cn2c(=O)c1 NPC255253 Zuclomiphene 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine CHEMBL167779 1548955 405.19 -5.603 5.159 5.706 2.0 0.0 12.47 9.0 3.0 InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- GKIRPKYJQBWNGO-QPLCGJKRSA-N CCN(CC)CCOc1ccc(cc1)/C(=C(/c1ccccc1)\Cl)/c1ccccc1 NPC255550 Capsaicin (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide CHEMBL294199 1548943 305.2 -3.689 3.525 3.211 4.0 2.0 58.56 10.0 1.0 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N CC(C)/C=C/CCCCC(=NCc1ccc(c(c1)OC)O)O NPC255801 Acrovestone 1-[3-[(1R)-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone CHEMBL513957 44559660 554.29 -3.202 3.161 7.639 8.0 5.0 144.52 11.0 2.0 InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/t22-/m1/s1 KLFWXYAHGSXKAW-JOCHJYFZSA-N COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)[C@@H](c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C NPC25581 3-(3,4-Dihydroxyphenyl)-2-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxypropanoic Acid 3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid CHEMBL66966 5315615 360.08 -2.432 1.65 1.775 8.0 5.0 144.52 7.0 2.0 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ DOUMFZQKYFQNTF-ZZXKWVIFSA-N c1cc(c(cc1/C=C/C(=O)OC(Cc1ccc(c(c1)O)O)C(=O)O)O)O NPC255817 (2Z,4Z)-5-(1,3-Benzodioxol-5-Yl)-1-Piperidin-1-Ylpenta-2,4-Dien-1-One (2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CHEMBL1395862 1548912 285.14 -4.396 3.293 3.476 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-PORYWJCVSA-N C1CCN(CC1)C(=O)/C=C\C=C/c1ccc2c(c1)OCO2 NPC256849 Caffeine 1,3,7-trimethylpurine-2,6-dione CHEMBL113 2519 194.08 -0.883 0.1 0.048 6.0 0.0 61.82 0.0 2.0 InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Cn1cnc2c1c(=O)n(C)c(=O)n2C NPC2569 Sulochrin methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate CHEMBL61133 160505 332.09 -3.839 2.715 3.389 7.0 3.0 113.29 5.0 2.0 InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3 YJRLSCDUYLRBIZ-UHFFFAOYSA-N Cc1cc(c(c(c1)O)C(=O)c1c(cc(cc1OC)O)C(=O)OC)O NPC257003 Beta-Hydroxyisovalerylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate CHEMBL397309 479502 388.15 -3.271 2.702 4.378 7.0 5.0 127.45 6.0 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/t16-/m1/s1 MXANJRGHSFELEJ-MRXNPFEDSA-N CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)CC(C)(C)O)C NPC257025 Thunberginol B 3-(3,4-dihydroxyphenyl)-6,8-dihydroxyisochromen-1-one CHEMBL70501 5473310 286.05 -3.573 2.471 2.78 6.0 4.0 111.13 1.0 3.0 InChI=1S/C15H10O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-6,16-19H NHFGEHLUROYMEB-UHFFFAOYSA-N Oc1cc(O)c2c(c1)cc(oc2=O)c1ccc(c(c1)O)O NPC257097 (Rac)-Abyssinone Ii 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL389924 10064832 324.14 -3.956 3.622 4.369 4.0 2.0 66.76 3.0 3.0 InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3 NLTOTZSPOYWSSP-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2)O)C NPC257124 Eugenol 2-methoxy-4-prop-2-enylphenol CHEMBL42710 3314 164.08 -2.286 2.418 2.291 2.0 1.0 29.46 3.0 1.0 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 RRAFCDWBNXTKKO-UHFFFAOYSA-N C=CCc1ccc(c(c1)OC)O NPC257175 Methyl Pheophorbide A n.a. CHEMBL504821 n.a. 606.28 -4.948 4.541 6.222 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/h9,13-15,18,22,32,37,40H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,33-31-/t18-,22-,32+/m0/s1 IWKYEJKHXKRZIJ-FQCHGZAQSA-N C=Cc1c(C)/c/2=C/C\3=N/C(=C\4/[C@H](C(=O)c5c(C)c(C=C\6/C(=C(C)/C(=N6)C=c\1/[nH]2)CC)[nH]c45)C(=O)OC)/[C@@H](CCC(=O)OC)[C@@H]3C NPC257182 3-Coumaric Acid (E)-3-(3-hydroxyphenyl)prop-2-enoic acid CHEMBL98521 637541 164.05 -2.386 1.125 1.455 3.0 2.0 57.53 2.0 1.0 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ KKSDGJDHHZEWEP-SNAWJCMRSA-N c1cc(/C=C/C(=O)O)cc(c1)O NPC257191 MHGLNDDJLDJDBG-BBEZHFTESA-N n.a. CHEMBL225870 14313591 442.38 -5.533 5.131 6.504 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-BBEZHFTESA-N CC(=C)[C@@H](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)O NPC257236 Rottlerin (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one CHEMBL34241 5281847 516.18 -3.585 2.374 6.09 8.0 5.0 144.52 6.0 4.0 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ DEZFNHCVIZBHBI-ZHACJKMWSA-N O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1 NPC257390 (3S,6S)-3,6-Bis-(4-Hydroxy-Benzyl)-1,4-Dimethyl-Piperazine-2,5-Dione (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-1,4-dimethylpiperazine-2,5-dione CHEMBL89560 10473315 354.16 -2.815 1.731 1.595 6.0 2.0 81.08 4.0 3.0 InChI=1S/C20H22N2O4/c1-21-17(11-13-3-7-15(23)8-4-13)20(26)22(2)18(19(21)25)12-14-5-9-16(24)10-6-14/h3-10,17-18,23-24H,11-12H2,1-2H3/t17-,18-/m0/s1 LVVOUDOWZDIZFR-ROUUACIJSA-N CN1[C@@H](Cc2ccc(cc2)O)C(=O)N(C)[C@@H](Cc2ccc(cc2)O)C1=O NPC257457 25-Acetylcucurbitacin F [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate CHEMBL447610 14165733 560.33 -4.463 2.972 3.108 8.0 4.0 141.36 6.0 4.0 InChI=1S/C32H48O8/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/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 LMJMTWXDWFWZHV-OBTWUPKTSA-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]2CC=C2[C@H]1C[C@H](O)[C@H](C2(C)C)O)C)C)(O)C)(C)C NPC257468 Hederacolchiside A1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL444941 11622076 896.51 -3.907 3.45 3.714 16.0 9.0 254.52 8.0 8.0 InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(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 FYSAXYBPXKLMJO-IFECXJOTSA-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)C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O NPC257485 28-Deacetylbelamcandal (2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal CHEMBL510803 10791126 486.33 -4.127 3.052 3.49 5.0 4.0 97.99 11.0 2.0 InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28-,29-,30-/m0/s1 XVFORSWJIMCHND-HWEIDYSJSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC[C@H]([C@@H]2O)/C(=C\C=C\C(=C)CCC=C(C)C)/CO)(C)O NPC25764 Isodesaacetyluvaricin (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL62800 44306490 606.49 -7.178 5.202 10.537 6.0 3.0 92.29 25.0 3.0 InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1 URLVCROWVOSNPT-XOTOMLERSA-N CCCCCCCCCC[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 NPC257962 Epipachysamine 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-methylbut-2-enamide CHEMBL2087208 10048235 428.38 -4.762 4.929 6.307 3.0 1.0 32.34 5.0 4.0 InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1 MGEUOPIPYIANSI-BXTKZHJHSA-N CC(=CC(=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)O)C NPC258046 1,2,3,4-Tetrahydroisoquinoline 1,2,3,4-tetrahydroisoquinoline CHEMBL14346 7046 133.09 -0.216 1.155 1.534 1.0 1.0 12.03 0.0 2.0 InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2 UWYZHKAOTLEWKK-UHFFFAOYSA-N N1CCc2c(C1)cccc2 NPC258600 BAHOJFZMHXQESK-JOBIDQOPSA-N n.a. n.a. n.a. 268.17 -2.405 1.387 2.715 4.0 3.0 77.76 3.0 1.0 InChI=1S/C26H32O8/c1-22-7-5-16-17(26(22,30)11-18(28)21(22)14-3-4-20(29)31-12-14)6-8-24-10-15-9-19(25(16,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23+,24-,25-,26-/m0/s1 BAHOJFZMHXQESK-JOBIDQOPSA-N C[C@@]12CC[C@H]3[C@@H](CC[C@]45C[C@@H]6C[C@H]([C@]34C=O)O[C@@](C)(O6)O5)[C@]2(C[C@@H]([C@@H]1c1ccc(=O)oc1)O)O NPC259134 1-Methoxy-4-[(Z)-Prop-1-Enyl]Benzene 1-methoxy-4-[(Z)-prop-1-enyl]benzene CHEMBL1468832 1549040 148.09 -3.282 2.752 2.934 1.0 0.0 9.23 2.0 1.0 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- RUVINXPYWBROJD-ARJAWSKDSA-N C/C=C\c1ccc(cc1)OC NPC259182 Phlorizin 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one CHEMBL245067 6072 436.14 -3.067 0.417 0.368 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)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-N c1cc(ccc1CCC(=O)c1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O NPC259512 Thymol 5-methyl-2-propan-2-ylphenol CHEMBL29411 6989 150.1 -2.147 3.427 3.153 1.0 1.0 20.23 1.0 1.0 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N Cc1ccc(c(c1)O)C(C)C NPC2596 2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate 2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate CHEMBL1078244 14704104 272.1 -4.113 3.576 3.428 4.0 1.0 55.76 6.0 2.0 InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3 DSMAYKYXHOGICG-UHFFFAOYSA-N COc1ccc(cc1)C(=O)OCCc1ccc(cc1)O NPC259665 Phenazocine n.a. CHEMBL46399 14707 321.21 -4.067 4.198 4.296 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 ZQHYKVKNPWDQSL-UHFFFAOYSA-N Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CCc1ccccc1 NPC259757 Sumaflavone 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL270509 24936074 554.08 -4.43 2.257 5.574 11.0 7.0 202.03 3.0 6.0 InChI=1S/C30H18O11/c31-14-4-1-12(2-5-14)21-11-20(36)26-28(38)29(39)27(37)24(30(26)41-21)16-7-13(3-6-17(16)33)22-10-19(35)25-18(34)8-15(32)9-23(25)40-22/h1-11,31-34,37-39H BCTLOSNRPJXRNV-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)O)c(c(c2O)O)O NPC259767 Isoliquiritin (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one CHEMBL599763 5318591 418.13 -4.13 0.774 1.24 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)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 YNWXJFQOCHMPCK-LXGDFETPSA-N c1cc(ccc1/C=C/C(=O)c1ccc(cc1O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC260194 NNPJVZHKKMTATL-PUWMNHPMSA-N n.a. CHEMBL445031 14446180 695.37 -4.759 3.265 4.476 11.0 0.0 134.74 14.0 4.0 InChI=1S/C39H53NO10/c1-21-29-17-28-18-31(46-23(3)41)22(2)35(38(28,7)8)36(48-25(5)43)37(49-26(6)44)39(29,9)33(47-24(4)42)20-32(21)50-34(45)19-30(40(10)11)27-15-13-12-14-16-27/h12-16,28-33,36-37H,1,17-20H2,2-11H3/t28-,29-,30-,31+,32+,33+,36-,37+,39+/m1/s1 NNPJVZHKKMTATL-PUWMNHPMSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C NPC260268 20-Hydroxyecdysone (2S,3R,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 CHEMBL224128 5459840 480.31 -3.169 0.122 1.367 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-YPVLXUMRSA-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 NPC260323 Ferruginol (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol CHEMBL197308 442027 286.23 -6.082 4.737 6.157 1.0 1.0 20.23 1.0 3.0 InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 QXNWVJOHUAQHLM-AZUAARDMSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C NPC260909 Vincristine n.a. CHEMBL90555 5978 824.4 -4.519 2.776 3.782 14.0 3.0 171.17 11.0 9.0 InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 OGWKCGZFUXNPDA-XQKSVPLYSA-N CC[C@@]1(C[C@@H]2C[C@](c3cc4c(cc3OC)N(C=O)[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 NPC260977 Artemisinin n.a. CHEMBL567597 9838675 282.15 -4.832 3.06 3.311 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-DKGJTOOQSA-N O=C1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC261012 Doxorubicin (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione CHEMBL53463 31703 543.17 -2.69 0.689 1.76 12.0 9.0 212.39 5.0 5.0 InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 AOJJSUZBOXZQNB-TZSSRYMLSA-N C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c1c(c1c(C(=O)c3cccc(c3C1=O)OC)c2O)O)(C(=O)CO)O)N)O NPC261181 Benzoyl Peroxide benzoyl benzenecarboperoxoate CHEMBL1200370 7187 242.06 -4.725 3.798 3.387 4.0 0.0 52.6 5.0 2.0 InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H OMPJBNCRMGITSC-UHFFFAOYSA-N O=C(c1ccccc1)OOC(=O)c1ccccc1 NPC26126 MLANVLKQFOVBHC-RQUSPXKASA-N n.a. n.a. 5458246 398.14 -4.248 2.94 2.949 7.0 0.0 72.45 4.0 5.0 InChI=1S/C22H22O7/c1-24-15-5-4-11(7-16(15)25-2)18-13-8-17-21(29-10-28-17)20(26-3)14(13)6-12-9-27-22(23)19(12)18/h4-5,7-8,12,18-19H,6,9-10H2,1-3H3/t12-,18+,19-/m0/s1 MLANVLKQFOVBHC-RQUSPXKASA-N COc1ccc(cc1OC)[C@@H]1c2cc3c(c(c2C[C@H]2COC(=O)[C@H]12)OC)OCO3 NPC261351 2,3-Dihydroxypropanal 2,3-dihydroxypropanal CHEMBL173813 751 90.03 0.627 -1.771 -1.272 3.0 2.0 57.53 2.0 0.0 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 MNQZXJOMYWMBOU-UHFFFAOYSA-N OC(C=O)CO NPC261411 Tellimagrandin Ii n.a. CHEMBL510512 11766372 938.1 -2.941 1.209 2.061 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/t23-,33-,34+,35-,41?/m1/s1 JCGHAEBIBSEQAD-WZASNERQSA-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)OC(=O)c1cc(c(c(c1)O)O)O NPC261453 Prenyl Caffeate 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL471184 5281790 248.1 -2.906 3.446 3.416 4.0 2.0 66.76 5.0 1.0 InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+ TTYOHMFLCXENHR-GQCTYLIASA-N O=C(/C=C/c1ccc(c(c1)O)O)OCC=C(C)C NPC261831 Oleic Acid (Z)-octadec-9-enoic acid CHEMBL8659 445639 282.26 -3.308 3.447 6.169 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- ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)O NPC262083 Kadlongilactone E n.a. CHEMBL399114 24178993 508.28 -4.852 3.73 4.701 6.0 1.0 82.06 1.0 6.0 InChI=1S/C31H40O6/c1-16-11-19-12-20-22-14-31(34)13-18-7-10-25(32)37-29(3,4)21(18)8-9-24(31)30(22,5)15-23(35-6)26(20)17(2)27(19)36-28(16)33/h7,10-11,13,17,19,21-24,27,34H,8-9,12,14-15H2,1-6H3/t17-,19+,21+,22-,23-,24-,27-,30+,31+/m0/s1 CFDFOUVGATVVRB-ZOLPLMAJSA-N CC1=C[C@@H]2CC3=C([C@H](C)[C@@H]2OC1=O)[C@H](C[C@]1(C)[C@H]3C[C@@]2(C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@@H]12)O)OC NPC262253 Combretastatin A4 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol CHEMBL67 5351344 316.13 -3.698 3.263 2.968 5.0 1.0 57.15 6.0 2.0 InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- HVXBOLULGPECHP-WAYWQWQTSA-N COc1cc(/C=C\c2ccc(c(c2)O)OC)cc(c1OC)OC NPC262359 (E)-1-(2,4-Dihydroxyphenyl)-3-(4-Methoxyphenyl)Prop-2-En-1-One (E)-1-(2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one CHEMBL182653 5711223 270.09 -3.923 3.058 3.325 4.0 2.0 66.76 4.0 2.0 InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3/b9-4+ ADRQFDIWPRFKSP-RUDMXATFSA-N COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O NPC26244 Dienestrol 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol CHEMBL1018 667476 266.13 -3.501 3.522 3.647 2.0 2.0 40.46 3.0 2.0 InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ NFDFQCUYFHCNBW-SCGPFSFSSA-N C/C=C(\c1ccc(cc1)O)/C(=C/C)/c1ccc(cc1)O NPC262567 Cyclamin n.a. CHEMBL373379 441916 1222.6 -3.022 0.775 -0.306 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-JOONIPAFSA-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 NPC262635 Trioxsalen 2,5,9-trimethylfuro[3,2-g]chromen-7-one CHEMBL1475 5585 228.08 -5.546 3.304 3.544 3.0 0.0 43.35 0.0 3.0 InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 FMHHVULEAZTJMA-UHFFFAOYSA-N Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1 NPC262673 Sorgoleone 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione CHEMBL463021 6475682 358.21 -3.619 2.973 3.651 4.0 3.0 69.92 12.0 1.0 InChI=1S/C22H30O4/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/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8- FGWRUVXUQWGLOX-AFJQJTPPSA-N C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC262926 Deoxyguanosine 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one CHEMBL68908 187790 267.1 -1.757 -1.53 -2.041 9.0 5.0 140.01 2.0 3.0 InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 YKBGVTZYEHREMT-KVQBGUIXSA-N C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c1[nH]c(=N)nc2O)O NPC262970 ZPBONBNZOMMCQS-FVSCCVIRSA-N n.a. n.a. 102150860 618.39 -4.185 5.154 6.755 6.0 3.0 104.06 6.0 6.0 InChI=1S/C39H54O6/c1-34(2)19-20-38(33(43)44)21-22-39(24-45-32(42)14-9-25-7-10-26(40)11-8-25)27(28(38)23-34)12-13-30-36(5)17-16-31(41)35(3,4)29(36)15-18-37(30,39)6/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1 ZPBONBNZOMMCQS-FVSCCVIRSA-N CC1(C)CC[C@@]2(CC[C@]3(COC(=O)/C=C\c4ccc(cc4)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 NPC263065 Acetylglutamic Acid (2S)-2-acetamidopentanedioic acid CHEMBL1234751 70914 189.06 -0.933 -0.734 -1.098 6.0 3.0 103.7 6.0 0.0 InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N OC(=O)CC[C@@H](C(=O)O)N=C(O)C NPC263087 Aculeatin A (2R,4R,6R)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.5^{8}.2^{6}]pentadeca-9,12-dien-11-one CHEMBL428425 10409797 418.31 -6.469 4.267 6.514 4.0 1.0 55.76 12.0 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-DGWZTRNLSA-N CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@@]2(O1)CCC1(O2)C=CC(=O)C=C1 NPC263265 Obacunone n.a. CHEMBL404140 119041 454.2 -4.747 2.139 3.543 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-/m1/s1 MAYJEFRPIKEYBL-OASIGRBWSA-N O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C NPC263382 Sorgoleone-364 2-hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione CHEMBL2269075 167846 336.23 -4.278 4.072 6.287 4.0 3.0 69.92 12.0 1.0 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3/p-1 FRAFMLCDGYVHNZ-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)[O-] NPC263386 Caffeic Acid Phenethyl Ester 2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL319244 5281787 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-VQHVLOKHSA-N c1ccc(cc1)CCOC(=O)/C=C/c1ccc(c(c1)O)O NPC2634 Guggulsterone (8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione CHEMBL410683 6450278 312.21 -4.409 3.608 3.764 2.0 0.0 34.14 0.0 4.0 InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1 WDXRGPWQVHZTQJ-OSJVMJFVSA-N C/C=C/1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C NPC263507 Cryptophycin A (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-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 CHEMBL441018 6438401 654.27 -5.705 4.14 5.212 10.0 1.0 132.89 8.0 4.0 InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31-,32-/m1/s1 PSNOPSMXOBPNNV-VVCTWANISA-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@H](C)[C@@H]1[C@@H](c2ccccc2)O1 NPC263548 Asiatic Acid (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-carboxylic acid CHEMBL404313 119034 488.35 -4.058 3.805 4.262 5.0 4.0 97.99 2.0 5.0 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 JXSVIVRDWWRQRT-UYDOISQJSA-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](C)[C@@H](CC1)C)C(=O)O)C)C NPC263899 GXMAZRXKZHGJLF-UFUMQVQKSA-N n.a. n.a. 102147033 528.24 -4.229 1.375 2.431 9.0 3.0 139.59 7.0 5.0 InChI=1S/C34H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)42-28-26-29-32(20-35,43-29)30(38)34(41)24(18-22(4)27(34)37)33(26,40)23(5)19-31(28,39)21(2)3/h14-18,23-24,26,28-30,35,38-41H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24+,26-,28-,29+,30-,31-,32+,33+,34-/m1/s1 GXMAZRXKZHGJLF-UFUMQVQKSA-N CCCCCCCCC/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[C@]1(C(=C)C)O)O)O)O)O3 NPC264005 23-Hydroxy Betulic Acid (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-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-3a-carboxylic acid CHEMBL251308 21672692 472.36 -4.009 4.3 4.415 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-WGOZWDAUSA-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 NPC264166 Quinidine (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL1294 441074 324.18 -2.277 2.926 2.981 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/p+1/t13-,14-,19+,20-/m0/s1 LOUPRKONTZGTKE-LHHVKLHASA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1cc[nH+]c2ccc(cc12)OC)O NPC264192 Physalin B n.a. CHEMBL504404 11613161 510.19 -4.884 1.461 2.193 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-DNJDGUCCSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C NPC264196 AZZOSPOHDDQAFO-UHFFFAOYSA-N n.a. n.a. 14609844 310.12 -6.937 3.709 4.788 4.0 0.0 60.42 0.0 4.0 InChI=1S/C19H18O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,9H,4-5,8H2,1-3H3 AZZOSPOHDDQAFO-UHFFFAOYSA-N Cc1coc2c3ccc4c(CCCC4(C)C)c3c(=O)oc(=O)c12 NPC264227 (3Ar,7S,8As)-7-Methyl-3-Methylidene-6-[(E)-3-Oxobut-1-Enyl]-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta[B]Furan-2-One (3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one CHEMBL404466 5281511 246.13 -2.535 1.576 1.989 3.0 0.0 43.37 2.0 2.0 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/b5-4+/t9-,13+,14-/m0/s1 RBRPTFMVULVGIC-ZTIIIDENSA-N C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2 NPC264293 Khellin 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one CHEMBL44746 3828 260.07 -3.556 2.503 2.563 5.0 0.0 61.81 2.0 3.0 InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 HSMPDPBYAYSOBC-UHFFFAOYSA-N Cc1cc(=O)c2c(c3ccoc3c(c2o1)OC)OC NPC264317 Betulinic Acid (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-carboxylic acid CHEMBL269277 64971 456.36 -4.505 5.341 5.867 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-/m0/s1 QGJZLNKBHJESQX-FZFNOLFKSA-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)CC[C@@H](C1(C)C)O)C(=O)O NPC264336 Elaeodendroside V 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-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 CHEMBL501316 42636949 730.34 -2.429 -0.274 -0.539 16.0 11.0 272.59 7.0 7.0 InChI=1S/C35H54O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,15,17-21,23-31,36-38,40-46H,3-8,10-14H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1 YPZVRDVFGRFZHP-PCUDRXQQSA-N C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2(CO)[C@@H]3[C@@H](CC[C@@]2(C1)O)[C@]1(CC[C@H](C2=CC(=O)OC2)[C@@]1(C)C[C@H]3O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](CO)O1)O)O)O NPC264400 1,2-Benzoxazol-3-One 1,2-benzoxazol-3-one CHEMBL444173 210830 135.03 -1.878 1.245 1.208 3.0 1.0 46.0 0.0 2.0 InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) QLDQYRDCPNBPII-UHFFFAOYSA-N Oc1noc2c1cccc2 NPC264477 Enhydrin n.a. CHEMBL206765 44409570 464.17 -3.945 1.307 1.802 10.0 0.0 130.26 7.0 4.0 InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14+,15-,16-,17-,18+,22+,23-/m0/s1 VCBNPTWPJQLHQN-ZRVFLOPNSA-N COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@@]1(C)O[C@H]1C)C(=C)C(=O)O2 NPC264546 Negundoin C [(2S,4aS,5R,5'E,6R,8aS)-1,1,4a,6-tetramethyl-5'-(2-oxoethylidene)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate CHEMBL591822 46229719 348.23 -4.503 3.591 3.81 4.0 0.0 52.6 3.0 3.0 InChI=1S/C21H32O4/c1-14-6-7-17-19(3,4)18(24-15(2)23)9-11-20(17,5)21(14)12-8-16(25-21)10-13-22/h10,13-14,17-18H,6-9,11-12H2,1-5H3/b16-10+/t14-,17+,18+,20+,21-/m1/s1 YUIOUOHLEHUTMC-CXDIRSQKSA-N O=C/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 NPC264756 Oxalicumone A dimethyl (2S,4R)-2,4-dihydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]pentanedioate CHEMBL3263079 90676613 424.08 -3.245 1.069 1.865 9.0 3.0 143.5 7.0 3.0 InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13+,19-/m1/s1 ICIIHDQGIKEFTE-RGIROJJOSA-N Cc1cc(c2c(c1)oc1c(C[C@@H]([C@](C[C@H](C(=O)OC)O)(C(=O)OC)O)S1)c2=O)O NPC264867 Casearlucin A [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL456075 44584135 518.29 -4.28 2.546 3.417 8.0 1.0 108.36 11.0 3.0 InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21+,23+,24+,26+,27-,28-,29-/m0/s1 FGGPIWICAGRSLN-UQSIVEBGSA-N C=C/C(=C/C[C@@]1(C)[C@@H](C)C[C@H]([C@]23C(=C[C@H](C[C@H]12)OC(=O)C(C)CC)[C@H](OC(=O)C)O[C@@H]3OC(=O)C)O)/C NPC264938 Alvocidib 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one CHEMBL428690 5287969 401.1 -3.786 2.271 3.708 6.0 3.0 94.14 2.0 4.0 InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 BIIVYFLTOXDAOV-YVEFUNNKSA-N CN1CC[C@@H]([C@@H](C1)O)c1c(cc(c2c(=O)cc(c3ccccc3Cl)oc12)O)O NPC264979 RNQLPXGROISTQX-DTMCMCHMSA-N n.a. CHEMBL3233974 86302369 332.2 -3.471 1.457 0.636 4.0 2.0 74.6 1.0 4.0 InChI=1S/C20H28O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1 RNQLPXGROISTQX-DTMCMCHMSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC265002 Howiinol A [(1R,2R)-2-hydroxy-2-[(2R,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] (E)-3-phenylprop-2-enoate CHEMBL1170578 6440329 380.13 -4.294 1.644 2.467 6.0 1.0 89.9 7.0 3.0 InChI=1S/C22H20O6/c23-17-12-14-19(25)28-22(17)20(26)21(16-9-5-2-6-10-16)27-18(24)13-11-15-7-3-1-4-8-15/h1-14,17,20-23,26H/b13-11+/t17-,20+,21+,22+/m0/s1 HCJURVKKVSCZRL-VTWBULIDSA-N O=C(O[C@@H]([C@H]([C@@H]1OC(=O)C=C[C@@H]1O)O)c1ccccc1)/C=C/c1ccccc1 NPC265181 2-Acetyl Furanonapthoquinone 2-acetylbenzo[f][1]benzofuran-4,9-dione CHEMBL64130 10331844 240.04 -4.084 2.391 2.613 4.0 0.0 64.35 1.0 3.0 InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3 DPHUWDIXHNQOSY-UHFFFAOYSA-N CC(=O)c1cc2C(=O)c3ccccc3C(=O)c2o1 NPC26524 1-(4-Ethoxyphenyl)Propan-2-Amine 1-(4-ethoxyphenyl)propan-2-amine CHEMBL161985 125379 179.13 -3.158 2.06 2.213 2.0 2.0 35.25 4.0 1.0 InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3 CCAMEVFYMFXHEN-UHFFFAOYSA-N CCOc1ccc(cc1)CC(C)N NPC265290 PYYBXMVTBWYBDY-ZLMJYOPTSA-N n.a. CHEMBL1724428 71699758 548.26 -3.007 1.805 1.41 10.0 3.0 144.28 1.0 5.0 InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5?,8-6- PYYBXMVTBWYBDY-ZLMJYOPTSA-N O=C1OCC23CC(O)C(=CC2OC2C4(C3(C)C(OC(=O)/C=C\C=CC(OCC(C(C1)C)O)C(O)C)C2)CO4)C NPC265407 (3S)-Butylphthalide (3S)-3-butyl-3H-2-benzofuran-1-one CHEMBL250205 11116832 190.1 -3.747 3.306 3.641 2.0 0.0 26.3 3.0 2.0 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1 HJXMNVQARNZTEE-NSHDSACASA-N CCCC[C@H]1c2ccccc2C(=O)O1 NPC265480 Licuroside (E)-1-[4-[(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-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1940910 14282455 550.17 -3.173 0.032 0.828 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)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 NIZFPXZQERMCLE-KVFWHIKKSA-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[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O NPC265557 Bruceantin n.a. CHEMBL509895 5281304 548.23 -4.232 0.805 1.576 11.0 2.0 162.73 6.0 5.0 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/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 IRQXZTBHNKVIRL-GOTQHHPNSA-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)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O)O)O)C(=O)OC)/C NPC265605 R-Nicotine 3-[(2R)-1-methylpyrrolidin-2-yl]pyridine CHEMBL9732 157672 162.12 0.613 0.844 0.672 2.0 0.0 16.13 1.0 2.0 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 SNICXCGAKADSCV-SNVBAGLBSA-N CN1CCC[C@@H]1c1ccc[nH+]c1 NPC265699 Julibroside Iii [(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,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-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 CHEMBL452115 20056072 2196.05 -2.173 1.073 2.358 49.0 25.0 750.43 39.0 14.0 InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,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-,87+,88+,89+,90+,91+,92+,93+,94-,95+,99-,100-,101+,102-,103-,104-/m1/s1 SQDOTVKCGLZBJK-QAWAJVGUSA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CC/C=C(\C)/C(=O)O[C@H]1C[C@]2([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](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]([C@@H](C)O1)O)O)O NPC26601 (-)-6-O-Desmethylantofine (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol CHEMBL484042 9975115 349.17 -4.734 3.435 4.357 4.0 1.0 41.93 2.0 5.0 InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/p+1/t13-/m1/s1 BFZAOGGSKQRCNS-CYBMUJFWSA-N COc1cc2c3C[C@H]4CCC[NH+]4Cc3c3ccc(cc3c2cc1OC)O NPC266113 1-Isothiocyanato-6-(Methylthio)Hexane 1-isothiocyanato-6-methylsulfanylhexane CHEMBL574688 165224 189.06 -3.848 2.577 3.808 1.0 0.0 12.36 7.0 0.0 InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3 YIBXPFAXPUDDTK-UHFFFAOYSA-N CSCCCCCCN=C=S NPC266116 3-Hydroxycoumarin 3-hydroxychromen-2-one CHEMBL150372 13650 162.03 -2.066 1.505 1.542 3.0 1.0 50.44 0.0 2.0 InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H MJKVTPMWOKAVMS-UHFFFAOYSA-N O=c1oc2ccccc2cc1O NPC26617 Thapsigargin [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate CHEMBL96926 446378 650.33 -4.334 3.872 4.963 12.0 2.0 171.96 17.0 3.0 InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 IXFPJGBNCFXKPI-FSIHEZPISA-N CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)C(=C2[C@H]1[C@@](C)(OC(=O)C)C[C@@H]([C@]1([C@H]2OC(=O)[C@@]1(C)O)O)OC(=O)CCC)C NPC266347 Isopropyl Isothiocyanate 2-isothiocyanatopropane CHEMBL2208211 75263 101.03 -1.222 1.259 2.474 1.0 0.0 12.36 1.0 0.0 InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 VHBFEIBMZHEWSX-UHFFFAOYSA-N CC(N=C=S)C NPC266572 Glabrone 7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one CHEMBL600457 5317652 336.1 -3.354 3.101 4.563 5.0 2.0 79.9 1.0 4.0 InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3 COLMVFWKLOZOOP-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1O)C=CC(O2)(C)C NPC266597 Pratol 7-hydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL16751 5320693 268.07 -3.862 2.98 3.665 4.0 1.0 59.67 2.0 3.0 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 SQVXWIUVAILQRH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O NPC266689 Xanthoangelol (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL494083 643007 392.2 -3.522 4.229 6.076 4.0 3.0 77.76 8.0 2.0 InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+ LRSMBOSQWGHYCW-MDGZPELGSA-N CC(=CCC/C(=C/Cc1c(ccc(C(=O)/C=C/c2ccc(cc2)O)c1O)O)/C)C NPC266960 3,6-Dimethoxy Kaempferol 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one CHEMBL351607 5352032 330.07 -3.654 2.41 2.762 7.0 3.0 109.36 3.0 3.0 InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 DDNPCXHBFYJXBJ-UHFFFAOYSA-N COc1c(cc2c(c1O)c(=O)c(c(c1ccc(cc1)O)o2)OC)O NPC26697 Butein (E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL128000 5281222 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-ORCRQEGFSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O NPC267340 (2E,4E,8E,10E,12E)-N-Isobutyl-2,4,8,10,12-Tetradecapentaenamide (2E,4E,8E,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide CHEMBL3086844 5318518 273.21 -2.985 2.504 2.306 2.0 1.0 29.1 10.0 0.0 InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+ KVUKDCFEXVWYBN-FMBIJHKPSA-N C/C=C/C=C/C=C/CC/C=C/C=C/C(=NCC(C)C)O NPC267552 2,2',4,4'-Tetrahydroxychalcone (E)-1,3-bis(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL394855 10107266 272.07 -2.997 2.618 2.768 5.0 4.0 97.99 3.0 2.0 InChI=1S/C15H12O5/c16-10-3-1-9(14(19)7-10)2-6-13(18)12-5-4-11(17)8-15(12)20/h1-8,16-17,19-20H/b6-2+ ZWTDXYUDJYDHJR-QHHAFSJGSA-N c1cc(cc(c1/C=C/C(=O)c1ccc(cc1O)O)O)O NPC267691 Oleanonic Acid (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid CHEMBL470029 12313704 454.34 -5.175 5.029 6.35 3.0 1.0 54.37 1.0 5.0 InChI=1S/C30H46O3/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/h8,20-22H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,27-,28+,29+,30-/m0/s1 FMIMFCRXYXVFTA-FUAOEXFOSA-N CC1(C)CC[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]2C1)C(=O)[O-] NPC267734 CDGFXPNDSGAZPR-KGFNYPQZSA-N n.a. n.a. n.a. 558.39 -4.499 5.03 7.448 6.0 3.0 104.06 15.0 4.0 InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-24(21-35)19-25-28-26(32(28,4)5)18-23(3)33(30(25)38)20-22(2)29(37)34(31,33)39/h19-20,23,25-26,28-29,31,35,37,39H,6-18,21H2,1-5H3/t23-,25+,26-,28+,29+,31-,33+,34-/m1/s1 CDGFXPNDSGAZPR-KGFNYPQZSA-N CCCCCCCCCCCCCC(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@@H]([C@@]14O)O)C2=O)C3(C)C)CO NPC267822 Taccalonolide T n.a. CHEMBL1821843 56658581 744.34 -4.369 2.904 3.693 14.0 2.0 201.56 10.0 7.0 InChI=1S/C39H52O14/c1-15(2)11-24(43)53-33-29-21(51-29)14-39(47)32(44)30(49-18(5)41)25-20(36(33,39)8)13-22(48-17(4)40)35(7)26-16(3)12-23-37(9,38(10,46)34(45)52-23)28(26)31(27(25)35)50-19(6)42/h12,15-16,20-22,25-31,33,46-47H,11,13-14H2,1-10H3/t16-,20+,21+,22+,25-,26+,27-,28+,29+,30-,31-,33+,35-,36+,37+,38-,39+/m1/s1 KZLSRGBNLVIVQO-PKZSBVJESA-N CC(CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@]2([C@@]1(C)[C@H]1C[C@H](OC(=O)C)[C@]3([C@H]([C@@H]1[C@H](C2=O)OC(=O)C)[C@@H](OC(=O)C)[C@@H]1[C@@H]3[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)C)O)C NPC268032 Dihydropiceatannol 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol CHEMBL329520 152444 246.09 -2.451 2.86 2.204 4.0 4.0 80.92 3.0 2.0 InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2 KTLRRKBJXAJHJD-UHFFFAOYSA-N C(Cc1cc(cc(c1)O)O)c1ccc(c(c1)O)O NPC268081 5,7-Dimethoxy-8-[(E)-2-Methylbut-2-Enoyl]-4-Propylchromen-2-One 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one CHEMBL462675 6474785 330.15 -5.354 3.311 3.291 5.0 0.0 65.74 6.0 2.0 InChI=1S/C19H22O5/c1-6-8-12-9-15(20)24-19-16(12)13(22-4)10-14(23-5)17(19)18(21)11(3)7-2/h7,9-10H,6,8H2,1-5H3/b11-7+ HJTTYQGWKFPWJE-YRNVUSSQSA-N CCCc1cc(=O)oc2c1c(cc(c2C(=O)/C(=C/C)/C)OC)OC NPC2682 3,3',5-Trimethoxybibenzyl 1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene CHEMBL444998 15693460 272.14 -5.161 3.796 4.189 3.0 0.0 27.69 6.0 2.0 InChI=1S/C17H20O3/c1-18-15-6-4-5-13(9-15)7-8-14-10-16(19-2)12-17(11-14)20-3/h4-6,9-12H,7-8H2,1-3H3 JKLWPFRFUHSWOA-UHFFFAOYSA-N COc1cccc(CCc2cc(cc(c2)OC)OC)c1 NPC268238 YLWQKYSDNGHLAO-GJIHPGTBSA-N n.a. CHEMBL1564136 16745524 438.15 -3.014 -0.258 0.07 10.0 3.0 156.66 2.0 5.0 InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14?,15+,16-,19+,20+,21+/m0/s1 YLWQKYSDNGHLAO-GJIHPGTBSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@@](C3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC26850 4-Methoxy-2-Phenylquinoline 4-methoxy-2-phenylquinoline CHEMBL279335 826247 235.1 -5.22 3.889 4.153 2.0 0.0 22.12 2.0 3.0 InChI=1S/C16H13NO/c1-18-16-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16/h2-11H,1H3 CVJHRDUVYHASOG-UHFFFAOYSA-N COc1cc(nc2c1cccc2)c1ccccc1 NPC268763 (+)-Pentazocine n.a. CHEMBL60542 12259685 285.21 -3.088 3.729 4.704 2.0 1.0 23.47 2.0 3.0 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1 VOKSWYLNZZRQPF-CCKFTAQKSA-N CC(=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2cc(cc1)O)C)C)C NPC268829 3-[(3S,5S,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]-2H-Furan-5-One 3-[(3S,5S,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]-2H-furan-5-one CHEMBL109863 92760 374.25 -4.399 3.631 4.066 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-CIXPXFMPSA-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 NPC26906 2-(4-Methylcyclohex-3-En-1-Yl)Propan-2-Ol 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol CHEMBL449810 17100 154.14 -2.183 2.36 3.084 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/h4,9,11H,5-7H2,1-3H3 WUOACPNHFRMFPN-UHFFFAOYSA-N CC1=CCC(CC1)C(O)(C)C NPC269800 Hydroxy-Gamma-Isosanshool (2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide CHEMBL3086845 14135316 289.2 -2.251 0.729 0.546 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-FMBIJHKPSA-N C/C=C/C=C/C=C/CC/C=C/C=C/C(=NCC(O)(C)C)O NPC269877 Cholecalciferol (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol CHEMBL1042 5280795 384.34 -6.734 6.253 7.141 1.0 1.0 20.23 6.0 3.0 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 QYSXJUFSXHHAJI-YRZJJWOYSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C NPC270094 Resorcinol benzene-1,3-diol CHEMBL24147 5054 110.04 0.273 0.957 0.814 2.0 2.0 40.46 0.0 1.0 InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H GHMLBKRAJCXXBS-UHFFFAOYSA-N Oc1cccc(c1)O NPC270109 Fischerosides C n.a. CHEMBL1813583 53360349 568.25 -3.019 -0.009 0.584 12.0 7.0 203.44 6.0 5.0 InChI=1S/C28H40O12/c1-11-6-17-26(36,22(11)34)8-14(10-38-24-20(33)19(32)18(31)16(9-29)39-24)7-15-21-25(4,5)28(21,40-13(3)30)23(35)12(2)27(15,17)37/h6-7,12,15-21,23-24,29,31-33,35-37H,8-10H2,1-5H3/t12-,15+,16-,17-,18-,19+,20-,21-,23-,24-,26-,27-,28-/m1/s1 BOMSGJZXLXXNID-AAONQXFQSA-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[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)(C1=O)O NPC270465 2-(3,4-Dihydroxyphenyl)-3,7-Dihydroxy-5-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one CHEMBL470848 5281604 316.06 -3.628 2.165 2.496 7.0 4.0 120.36 2.0 3.0 InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3 RJBAXROZAXAEEM-UHFFFAOYSA-N COc1cc(cc2c1c(=O)c(c(c1ccc(c(c1)O)O)o2)O)O NPC270620 Ayanin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one CHEMBL74898 5280682 344.09 -3.933 2.762 3.234 7.0 2.0 98.36 4.0 3.0 InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 KPCRYSMUMBNTCK-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC NPC270768 Hederagenin (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-carboxylic acid CHEMBL486400 73299 472.36 -4.126 4.188 5.096 4.0 3.0 77.76 2.0 5.0 InChI=1S/C30H48O4/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/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 PGOYMURMZNDHNS-MYPRUECHSA-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(CC1)(C)C)C(=O)O)C)C NPC270796 Doconexent (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid CHEMBL367149 445580 328.24 -2.411 1.665 0.669 2.0 1.0 37.3 14.0 0.0 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- MBMBGCFOFBJSGT-KUBAVDMBSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O NPC271013 Homoaromoline n.a. CHEMBL509855 99620 608.29 -5.486 3.983 6.051 8.0 1.0 72.86 3.0 8.0 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+/m1/s1 YJRWQNIRFXVBRB-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C NPC271732 Aniline aniline CHEMBL538 6115 93.06 -0.149 0.912 0.966 1.0 2.0 26.02 0.0 1.0 InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 PAYRUJLWNCNPSJ-UHFFFAOYSA-N Nc1ccccc1 NPC271755 Silvestrol methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1R)-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 CHEMBL555196 11787114 654.23 -4.482 2.33 2.459 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+/m1/s1 GVKXFVCXBFGBCD-QKDMMWSPSA-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 NPC271808 Kukoamine A 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide CHEMBL79129 5318865 530.31 -2.183 0.478 -0.712 10.0 8.0 163.18 21.0 2.0 InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) IOLDDENZPBFBHV-UHFFFAOYSA-N C(CCNCCCN=C(CCc1ccc(c(c1)O)O)O)CNCCCN=C(CCc1ccc(c(c1)O)O)O NPC271945 Bicolosin A (6aR,11aR)-1-methoxy-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1835715 56668791 436.22 -2.856 4.263 7.607 5.0 2.0 68.15 5.0 4.0 InChI=1S/C27H32O5/c1-14(2)7-9-17-21(28)12-22-23(26(17)30-6)27-20(13-31-22)19-11-16(5)24(29)18(25(19)32-27)10-8-15(3)4/h7-8,11-12,20,27-29H,9-10,13H2,1-6H3/t20-,27+/m0/s1 KDEQNCVCQDEWGJ-CCLHPLFOSA-N COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)cc(c(c3CC=C(C)C)O)C NPC27208 Gossypetin 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one CHEMBL253570 5280647 318.04 -3.661 0.838 1.654 8.0 6.0 151.59 1.0 3.0 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H YRRAGUMVDQQZIY-UHFFFAOYSA-N Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O NPC2724 Alcohol ethanol CHEMBL545 702 46.04 1.032 -0.418 -0.104 1.0 1.0 20.23 0.0 0.0 InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 LFQSCWFLJHTTHZ-UHFFFAOYSA-N CCO NPC272426 Sodium Lauryl Sulfate sodium;dodecyl sulfate CHEMBL23393 3423265 265.15 -3.955 2.06 3.563 4.0 0.0 66.43 12.0 0.0 InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1 DBMJMQXJHONAFJ-UHFFFAOYSA-M CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] NPC272454 Ginkgolic Acid 13:0 2-hydroxy-6-tridecylbenzoic acid CHEMBL476921 161306 320.24 -3.286 4.123 7.475 3.0 2.0 57.53 13.0 1.0 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23) VEPUCZUJLKAVNM-UHFFFAOYSA-N CCCCCCCCCCCCCc1cccc(c1C(=O)O)O NPC272472 Xerophilusin Ii n.a. CHEMBL401391 23626809 362.17 -2.62 0.558 0.475 6.0 3.0 111.9 1.0 4.0 InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-14,16,22-23,25H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14+,16+,19+,20-/m0/s1 FXRPURAFXBTHQC-IMRIKLNESA-N C=C1[C@@H]2C[C@@H]([C@H]3[C@@]4(CCCC(C)(C)[C@H]4[C@@H](C(=O)[C@@]3(C1=O)[C@@H]2O)O)C=O)O NPC273023 N-Isobutyl-(2E,4E)-Dodecadienamide (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide CHEMBL426912 6443006 251.22 -3.498 4.399 4.547 2.0 1.0 29.1 11.0 0.0 InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+ BBRMJCAPNGJKEM-AQASXUMVSA-N CCCCCCC/C=C/C=C/C(=NCC(C)C)O NPC273037 Quisqualate (2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid CHEMBL279956 40539;6971145 189.04 -1.461 -1.35 -2.802 8.0 4.0 131.32 3.0 1.0 InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1 ASNFTDCKZKHJSW-REOHCLBHSA-N OC(=O)[C@H](Cn1oc(=O)nc1O)N NPC27323 4-(2-Methylbutan-2-Yl)Phenol 4-(2-methylbutan-2-yl)phenol CHEMBL195693 6643 164.12 -3.151 3.851 3.877 1.0 1.0 20.23 2.0 1.0 InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 NRZWYNLTFLDQQX-UHFFFAOYSA-N CCC(C)(C)c1ccc(cc1)O NPC273330 D-Glutamate (2R)-2-aminopentanedioic acid CHEMBL76232 23327 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-/m1/s1 WHUUTDBJXJRKMK-GSVOUGTGSA-N OC(=O)CC[C@H](C(=O)O)N NPC273366 IQGSJIIKMZFWSP-XLWCLXEDSA-N n.a. CHEMBL225869 44423570 442.38 -5.623 5.356 6.563 2.0 1.0 37.3 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/h19-21,23-25,32H,8-18H2,1-7H3/t20-,21-,23+,24+,25+,27-,28+,29-,30+/m1/s1 IQGSJIIKMZFWSP-XLWCLXEDSA-N O=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](C2(C)C)O)C)C NPC273709 KUSXBOZNRPQEON-ONEGZZNKSA-N n.a. n.a. 5372367 358.14 -3.554 2.256 1.664 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+ KUSXBOZNRPQEON-ONEGZZNKSA-N COc1cc(ccc1O)C1C(CO)c2cc(/C=C/CO)cc(c2O1)OC NPC27395 25-Hydroxycholecalciferol (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol CHEMBL1040 5283731 400.33 -5.45 4.947 5.601 2.0 2.0 40.46 6.0 3.0 InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 JWUBBDSIWDLEOM-DTOXIADCSA-N O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 NPC274085 5-O-Methyl-Beta,Beta-Dimethylacrylalkannin [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate CHEMBL1096404 46833402 384.16 -4.015 3.424 5.457 6.0 3.0 96.22 6.0 2.0 InChI=1S/C22H24O6/c1-12(2)6-8-17(28-19(25)10-13(3)4)14-11-16(24)20-18(27-5)9-7-15(23)21(20)22(14)26/h6-7,9-11,17,23H,8H2,1-5H3/t17-/m0/s1 KOQGEXIRPAMZFA-KRWDZBQOSA-N CC(=CC[C@@H](C1=CC(=O)c2c(ccc(c2C1=O)O)OC)OC(=O)C=C(C)C)C NPC274121 Norartocarpetin 2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL463145 5481970 286.05 -3.583 2.478 2.885 6.0 4.0 111.13 1.0 3.0 InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H ZSYPIPFQOQGYHH-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc(cc2O)O NPC274291 Gnf-Pf-180 (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL576997 94175 324.18 -2.526 2.61 2.689 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/p+1/t13-,14-,19+,20+/m0/s1 LOUPRKONTZGTKE-AFHBHXEDSA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1cc[nH+]c2ccc(cc12)OC)O NPC274356 Austrobailignan 6 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL254071 10404245 328.17 -5.474 4.305 4.72 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+/m0/s1 QDDILOVMGWUNGD-UONOGXRCSA-N C[C@@H](Cc1ccc(c(c1)OC)O)[C@H](C)Cc1ccc2c(c1)OCO2 NPC274384 Cgmp 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one CHEMBL395336 24316 345.05 -1.683 -1.611 -2.288 12.0 4.0 172.38 1.0 4.0 InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ZOOGRGPOEVQQDX-UUOKFMHZSA-N C1[C@@H]2[C@H]([C@H]([C@H](n3cnc4c3[nH]c(=N)nc4O)O2)O)OP(=O)(O)O1 NPC274443 Lapachol n.a. CHEMBL15193 n.a. 594.45 -6.79 4.669 8.487 7.0 4.0 112.52 23.0 3.0 InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 CIEYTVIYYGTCCI-UHFFFAOYSA-N CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C NPC274455 Ibuprofen 2-[4-(2-methylpropyl)phenyl]propanoic acid CHEMBL521 3672 382.16 -3.399 0.471 0.897 8.0 2.0 114.82 5.0 4.0 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N CC(Cc1ccc(cc1)C(C(=O)O)C)C NPC2745 Vedelianin (2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3,5-triol CHEMBL223046 643539 648.39 -3.19 3.669 3.919 10.0 6.0 173.98 5.0 6.0 InChI=1S/C29H36O6/c1-16(2)6-9-20-21(30)11-18(12-22(20)31)8-7-17-10-19-14-25-28(3,4)27(34)24(33)15-29(25,5)35-26(19)23(32)13-17/h6-8,10-13,24-25,27,30-34H,9,14-15H2,1-5H3/b8-7+/t24-,25-,27-,29-/m1/s1 OYMAGMAEFPAAGU-HKYLTJPLSA-N CC(=CCc1c(cc(/C=C/c2cc3C[C@@H]4C(C)(C)[C@@H]([C@@H](C[C@@]4(C)Oc3c(c2)O)O)O)cc1O)O)C NPC274661 REKCBEFSIKOPTD-VSGBNLITSA-N n.a. CHEMBL502441 176582 214.1 -2.77 3.247 3.048 2.0 2.0 40.46 3.0 2.0 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-VSGBNLITSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC NPC274716 Cocsuline n.a. CHEMBL447886 21579625 316.13 -3.19 2.608 2.741 5.0 3.0 79.15 4.0 3.0 InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(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 GOYCVNCWKXBQBF-SVBPBHIXSA-N CN1CCc2cc3c4cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)cc(c(c2O4)O3)OC)O NPC274717 (2R)-2',4'-Dihydroxy-7-Methoxy-8-Hydroxyethylflavan 4-[(2R)-8-(2-hydroxyethyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol CHEMBL1951301 53468592 286.08 -3.174 2.178 2.183 5.0 4.0 90.15 0.0 4.0 InChI=1S/C18H20O5/c1-22-16-6-2-11-3-7-17(23-18(11)14(16)8-9-19)13-5-4-12(20)10-15(13)21/h2,4-6,10,17,19-21H,3,7-9H2,1H3/t17-/m1/s1 BJVDGVPUXJNXHR-QGZVFWFLSA-N COc1ccc2CC[C@H](c3ccc(cc3O)O)Oc2c1CCO NPC274721 7,11B-Dihydro-6H-Indeno[2,1-C]Chromene-3,6A,9,10-Tetrol 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol CHEMBL1370456 222515 440.37 -6.474 5.552 6.773 2.0 1.0 37.3 0.0 5.0 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 UWHUTZOCTZJUKC-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1(C2c2cc(O)c(cc2C1)O)O NPC275055 Demethyleucomin (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one CHEMBL1077616 15484393 402.24 -4.03 2.825 2.792 5.0 3.0 90.9 1.0 5.0 InChI=1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+ PKCWSPYCHMNVKB-BJMVGYQFSA-N c1cc(ccc1/C=C/1\COc2cc(cc(c2C1=O)O)O)O NPC275236 PTYGXYXSMVKJCZ-UVJOWESFSA-N n.a. n.a. n.a. 594.25 -4.623 2.131 2.651 10.0 2.0 153.5 6.0 8.0 InChI=1S/C33H38O10/c1-12(28(38)41-5)23-25-24-15(14-6-17(14)31(24,4)27(37)26(23)36)7-22-30(3)19-8-20(19)32(40,11-42-13(2)35)21(30)9-18-16(10-34)29(39)43-33(18,22)25/h14,17,19-22,25,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,17-,19-,20+,21-,22+,25+,27+,30+,31+,32+,33+/m1/s1 PTYGXYXSMVKJCZ-UVJOWESFSA-N C/C(=C/1\[C@H]2C3=C(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@](COC(=O)C)([C@@H]5CC5=C(CO)C(=O)O[C@]245)O)[C@H]2C[C@H]2[C@]3(C)[C@H](C1=O)O)/C(=O)OC NPC27532 Fustin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL470267 5317435 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+/m0/s1 FNUPUYFWZXZMIE-LSDHHAIUSA-N c1cc(c(cc1[C@@H]1[C@H](C(=O)c2ccc(cc2O1)O)O)O)O NPC275462 1-Hexanol hexan-1-ol CHEMBL14085 8103 102.1 -1.333 1.571 1.949 1.0 1.0 20.23 4.0 0.0 InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 ZSIAUFGUXNUGDI-UHFFFAOYSA-N CCCCCCO NPC275772 6-Hydroxyluteolin 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one CHEMBL464107 5281642 302.04 -3.521 0.953 2.33 7.0 5.0 131.36 1.0 3.0 InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H VYAKIUWQLHRZGK-UHFFFAOYSA-N Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O NPC275780 Mangostanin 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one CHEMBL561643 5495929 408.16 -3.148 4.037 5.902 6.0 2.0 89.13 3.0 4.0 InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3 HQWHKELJHUFLGD-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C NPC275836 3'-Demethoxysudachitin 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one CHEMBL476120 3083845 330.07 -3.792 2.155 2.925 7.0 3.0 109.36 3.0 3.0 InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3 SYGUVOLSUJYPPS-UHFFFAOYSA-N COc1c(c2c(=O)cc(c3ccc(cc3)O)oc2c(c1O)OC)O NPC275901 OFSZOCPGPLMCBG-XAOCMOARSA-N n.a. n.a. 101937787 698.35 -3.077 1.029 1.346 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-XAOCMOARSA-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=CC(=O)OC2)C1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC275903 3'-[Gamma-Hydroxymethyl-(E)-Gamma-Methylallyl]-2,4,2',4'-Tetrahydroxychalcone 11'-O-Coumarate [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL514745 10228895 502.16 -3.357 3.301 4.764 8.0 5.0 144.52 10.0 3.0 InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+ XXQUTHYOIGFGPG-MPKNGZDBSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)/COC(=O)/C=C/c1ccc(cc1)O NPC275960 Helenalin (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione CHEMBL338474 23205 262.12 -2.564 1.033 0.984 4.0 1.0 63.6 0.0 3.0 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 ZVLOPMNVFLSSAA-XEPQRQSNSA-N C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C NPC276093 Hederagenin-3-O-Beta-D-Glucopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside (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,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-carboxylic acid CHEMBL501682 11506184 912.51 -3.655 2.374 2.369 17.0 10.0 274.75 9.0 8.0 InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(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(24,41(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 AMXYFWUYMQOLRN-BHGPNLNISA-N OC[C@H]1O[C@@H](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)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC276120 JZVJCTVXALSTOA-XMPIZRASSA-N n.a. CHEMBL1288988 14390137 772.34 -3.81 1.306 0.843 16.0 5.0 207.15 4.0 6.0 InChI=1S/C40H48N6O10/c1-22-35(49)43-29(21-47)39(53)44(3)30(17-24-7-12-27(55-6)13-8-24)37(51)42-23(2)38(52)46(5)32-18-25-9-14-28(15-10-25)56-34-20-26(11-16-33(34)48)19-31(36(50)41-22)45(4)40(32)54/h7-16,20,22-23,29-32,47-48H,17-19,21H2,1-6H3,(H,41,50)(H,42,51)(H,43,49)/t22-,23+,29+,30+,31+,32+/m1/s1 JZVJCTVXALSTOA-XMPIZRASSA-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[C@@H](C(=N1)O)N(C)C2=O)O)O NPC276231 Conocurvone n.a. CHEMBL509065 n.a. 952.38 -6.871 4.407 10.426 11.0 2.0 170.57 9.0 9.0 InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1 IJDNMADFCZSLQD-UPMPAGDASA-N CC(=CCC[C@]1(C)C=Cc2c(O1)ccc1c2C(=O)C(=C(C1=O)C1=C(O)C(=O)c2c(C1=O)ccc1c2C=C[C@@](O1)(C)CCC=C(C)C)C1=C(O)C(=O)c2c(C1=O)ccc1c2C=C[C@@](O1)(C)CCC=C(C)C)C NPC276313 AXBZVPIBJWOFHO-XMONSFOZSA-N n.a. n.a. 15215005 736.38 -4.138 3.842 4.616 11.0 1.0 112.13 7.0 12.0 InChI=1S/C43H52N4O7/c1-7-40-12-11-28-42(13-15-46(38(40)42)20-27-35(40)53-27)23-17-21(9-10-25(23)45(28)3)30-33-36(54-33)41(8-2)19-22(37(49)52-6)34-43(14-16-47(30)39(41)43)24-18-26(48)31(50-4)32(51-5)29(24)44-34/h9-10,17-18,27-28,30,33,35-36,38-39,44,48H,7-8,11-16,19-20H2,1-6H3/t27-,28+,30-,33-,35-,36-,38+,39+,40-,41-,42+,43+/m1/s1 AXBZVPIBJWOFHO-XMONSFOZSA-N CC[C@@]12CC[C@H]3[C@]4(CCN(C[C@@H]5[C@H]1O5)[C@@H]24)c1cc(ccc1N3C)[C@@H]1[C@@H]2[C@H]([C@@]3(CC)CC(=C4[C@]5(CCN1[C@@H]35)c1cc(c(c(c1N4)OC)OC)O)C(=O)OC)O2 NPC276444 Artonin E 5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)pyrano[2,3-h]chromen-4-one CHEMBL463106 5481962 436.15 -2.768 3.511 5.626 7.0 4.0 120.36 3.0 4.0 InChI=1S/C25H24O7/c1-12(2)5-6-14-22(30)21-19(29)11-20-13(7-8-25(3,4)32-20)24(21)31-23(14)15-9-17(27)18(28)10-16(15)26/h5,7-11,26-29H,6H2,1-4H3 HDHRTQZSBFUBMJ-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1cc(O)c(cc1O)O)C NPC276588 2,3,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-9-Ol 2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol CHEMBL2314745 453215 341.16 -2.143 2.777 2.372 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 DKBYSDUFSXFXMP-UHFFFAOYSA-N COc1ccc2CC3c4cc(c(cc4CCN3Cc2c1O)OC)OC NPC27659 Gnf-Pf-2961 7-hydroxy-2-methoxyphenanthrene-1,4-dione CHEMBL582103 637413 254.06 -4.131 2.314 2.496 4.0 1.0 63.6 1.0 3.0 InChI=1S/C15H10O4/c1-19-13-7-12(17)14-10-5-3-9(16)6-8(10)2-4-11(14)15(13)18/h2-7,16H,1H3 FVUZCFUZMSCPCK-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1)O NPC276661 FJHBVJOVLFPMQE-QFIPXVFZSA-N n.a. n.a. 104842 392.14 -4.252 1.577 2.577 7.0 2.0 101.65 2.0 5.0 InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 FJHBVJOVLFPMQE-QFIPXVFZSA-N CCc1c2cc(ccc2nc2-c3cc4c(COC(=O)[C@@]4(CC)O)c(=O)n3Cc12)O NPC276944 PQECCKIOFCWGRJ-UHFFFAOYSA-N n.a. CHEMBL2314746 261619 325.13 -2.161 2.721 2.653 5.0 1.0 51.16 1.0 5.0 InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3 PQECCKIOFCWGRJ-UHFFFAOYSA-N COc1ccc2c(c1O)CN1C(C2)c2cc3OCOc3cc2CC1 NPC277017 Eurycomalactone n.a. CHEMBL1081239 441793 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/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1 OGHYZHNTIINXEO-MGBQOKOWSA-N CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@@H]3[C@@H](C)[C@H]([C@@H]([C@H]21)O)OC3=O)O NPC277021 4-Methylesculetin 6,7-dihydroxy-4-methylchromen-2-one CHEMBL313244 5319502 192.04 -2.54 1.396 1.402 4.0 2.0 70.67 0.0 2.0 InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 KVOJTUXGYQVLAJ-UHFFFAOYSA-N O=c1cc(C)c2c(o1)cc(c(c2)O)O NPC2771 4'-Methoxyflavone 2-(4-methoxyphenyl)chromen-4-one CHEMBL16312 77793 252.08 -5.46 3.102 3.889 3.0 0.0 39.44 2.0 3.0 InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 OMICQBVLCVRFGN-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 NPC277174 5,7-Dihydroxy-3-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxy-2-(3,4,5-Trihydroxyphenyl)Chromen-4-One 5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL1599224 5352000 464.1 -3.962 0.909 0.438 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 DCYOADKBABEMIQ-UHFFFAOYSA-N CC1C(C(C(C(O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O)O)O)O NPC27723 4-Isothiocyanatobut-1-Ene 4-isothiocyanatobut-1-ene CHEMBL3593942 76922 113.03 -2.139 1.26 2.551 1.0 0.0 12.36 3.0 0.0 InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 SKIHGKNFJKJXPX-UHFFFAOYSA-N C=CCCN=C=S NPC277374 LYSHVSOMKBORDM-NFYSVIEISA-N n.a. n.a. 101710282 548.26 -3.414 1.434 2.658 10.0 5.0 159.05 2.0 7.0 InChI=1S/C29H40O10/c1-14-23(32)24(33)29(35)25(37-14)38-20-10-16-3-4-19-18(27(16,13-30)11-21(20)39-29)5-7-26(2)17(6-8-28(19,26)34)15-9-22(31)36-12-15/h9,13-14,16-21,23-25,32-35H,3-8,10-12H2,1-2H3/t14-,16+,17-,18+,19-,20-,21-,23-,24-,25+,26-,27-,28+,29+/m1/s1 LYSHVSOMKBORDM-NFYSVIEISA-N C[C@@H]1[C@H]([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)O NPC277510 Epicoccolide B 2-(2-formyl-3,4,5-trihydroxy-6-methylphenyl)-6,7-dihydroxy-5-methyl-1-benzofuran-4-carbaldehyde CHEMBL3104855 11210533 358.07 -3.855 1.268 3.343 8.0 5.0 148.43 3.0 3.0 InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3 HTCVSLIHSFBUEL-UHFFFAOYSA-N O=Cc1c(c2cc3c(o2)c(O)c(c(c3C=O)C)O)c(C)c(c(c1O)O)O NPC27765 Alpha-Amyrin (3S,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 CHEMBL455357 73170 426.39 -6.665 6.085 7.603 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-SFMCKYFRSA-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 NPC277704 Toluene toluene CHEMBL9113 1140 92.06 -2.364 2.682 2.544 0.0 0.0 0.0 0.0 1.0 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N Cc1ccccc1 NPC277788 Altholactone (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one CHEMBL512401 442513 232.07 -2.166 1.162 1.192 4.0 1.0 55.76 1.0 3.0 InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1 ZKIRVBNLJKGIEM-WKSBVSIWSA-N c1ccc(cc1)[C@@H]1[C@H]([C@H]2[C@H](C=CC(=O)O2)O1)O NPC278010 4-[(3,3-Dimethyloxiran-2-Yl)Methoxy]Furo[3,2-G]Chromen-7-One 4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one CHEMBL1510267 160544 286.08 -3.983 3.009 3.157 5.0 0.0 65.11 3.0 4.0 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 QTAGQHZOLRFCBU-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1 NPC278106 JLKBHAAAVQFJPZ-FHALXRMRSA-N n.a. CHEMBL3233973 90670215 332.2 -3.562 1.536 2.06 4.0 2.0 74.6 0.0 4.0 InChI=1S/C20H28O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)14(19)13(22)9-20(15,16(10)23)17(11)24/h11-12,14-15,17,21,24H,1,5-9H2,2-4H3/t11-,12-,14+,15-,17+,19+,20+/m0/s1 JLKBHAAAVQFJPZ-FHALXRMRSA-N O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@]1(C)CCCC([C@H]1C(=O)C3)(C)C)[C@@H]2O NPC278175 (Z)-1-[6-[(3-Acetyl-2,4,6-Trihydroxy-5-Methylphenyl)Methyl]-5,7-Dihydroxy-2,2-Dimethylchromen-8-Yl]-3-Phenylprop-2-En-1-One (Z)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one CHEMBL1330502 6603986 516.18 -3.639 2.32 6.153 8.0 5.0 144.52 6.0 4.0 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10- DEZFNHCVIZBHBI-KHPPLWFESA-N Cc1c(c(Cc2c(c3C=CC(C)(C)Oc3c(C(=O)/C=C\c3ccccc3)c2O)O)c(c(C(=O)C)c1O)O)O NPC278427 Artorigidin A (5R)-1,3,4,8,10-pentahydroxy-9,11-bis(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthen-7-one CHEMBL1094756 46834285 504.21 -2.79 3.206 7.167 7.0 5.0 131.36 5.0 4.0 InChI=1S/C30H32O7/c1-13(2)7-9-16-25(33)17(10-8-14(3)4)29-24(26(16)34)27(35)19-11-18(15(5)6)22-23(30(19)37-29)20(31)12-21(32)28(22)36/h7-8,12,18,31-34,36H,5,9-11H2,1-4,6H3/t18-/m1/s1 LAAYVNVIRVOBNR-GOSISDBHSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3c(O)cc(c(c3[C@H](Cc1c2=O)C(=C)C)O)O)O)C NPC2785 Acetophenone 1-phenylethanone CHEMBL274467 7410 120.06 -1.525 1.45 1.593 1.0 0.0 17.07 1.0 1.0 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 KWOLFJPFCHCOCG-UHFFFAOYSA-N CC(=O)c1ccccc1 NPC278525 Liriodenine n.a. CHEMBL37736 10144 275.06 -6.373 2.998 3.606 4.0 0.0 48.42 0.0 5.0 InChI=1S/C17H9NO3/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/h1-7H,8H2 MUMCCPUVOAUBAN-UHFFFAOYSA-N c1ccc2c(-c3c4c(ccnc4C2=O)cc2c3OCO2)c1 NPC278758 Dichloroacetic Acid 2,2-dichloroacetic acid CHEMBL13960 6597 127.94 0.457 1.322 0.824 2.0 1.0 37.3 1.0 0.0 InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) JXTHNDFMNIQAHM-UHFFFAOYSA-N C(C(=O)O)(Cl)Cl NPC278787 2-Hydroxyxanthen-9-One 2-hydroxyxanthen-9-one CHEMBL185960 74708 212.05 -3.49 2.71 2.965 3.0 1.0 50.44 0.0 3.0 InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H WSACHQJPCNOREV-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cccc1 NPC278799 Tetrahydropalmatrubine (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol CHEMBL522746 11282465 341.16 -2.373 2.766 2.304 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-/m0/s1 DKBYSDUFSXFXMP-INIZCTEOSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(O)c(cc1)OC NPC279121 Luteolin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL151 5280445 286.05 -3.629 2.361 2.902 6.0 4.0 111.13 1.0 3.0 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O NPC279122 NFDQYBUVHVRNNY-VATFKXGISA-N n.a. n.a. 44715363 297.16 -1.564 -0.855 -0.463 6.0 3.0 103.7 3.0 2.0 InChI=1S/C15H23NO5/c1-8-6-15(2,21)7-10(14(8)20)11(17)3-9-4-12(18)16-13(19)5-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19)/t8-,10-,11+,15+/m0/s1 NFDQYBUVHVRNNY-VATFKXGISA-N C[C@H]1C[C@](C)(C[C@@H]([C@@H](CC2CC(=NC(=O)C2)O)O)C1=O)O NPC279228 MYHQIVSWYXBWOC-FQLXRVMXSA-N n.a. CHEMBL454476 16637550 608.29 -5.722 3.942 6.196 8.0 1.0 72.86 3.0 8.0 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 MYHQIVSWYXBWOC-FQLXRVMXSA-N COc1ccc2cc1Oc1cc3c(cc1OC)CCN([C@@H]3Cc1ccc(Oc3c4[C@@H](C2)N(C)CCc4cc(c3O)OC)cc1)C NPC279401 Dubinidine 2-(4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)propane-1,2-diol CHEMBL1255737 442897 275.12 -2.807 2.13 2.412 5.0 2.0 71.81 3.0 3.0 InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 NETGEQWGGLFVRL-UHFFFAOYSA-N COc1c2CC(Oc2nc2c1cccc2)C(CO)(O)C NPC280026 Lithocholic Acid (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 CHEMBL1478 9903 376.3 -5.324 5.186 5.642 3.0 2.0 57.53 4.0 4.0 InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 SMEROWZSTRWXGI-HVATVPOCSA-N C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O NPC280243 BZIKDLPHKDIUHH-PCYHDRSOSA-N n.a. n.a. 442159 475.28 -2.855 4.012 4.529 6.0 3.0 69.75 5.0 6.0 InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1 BZIKDLPHKDIUHH-PCYHDRSOSA-N CC[C@H]1CN2CCc3c(cc(c(c3O)OC)OC)[C@@H]2C[C@@H]1C[C@@H]1c2c(CCN1)c1ccccc1[nH]2 NPC280254 Pyrogallol benzene-1,2,3-triol CHEMBL307145 1057 126.03 0.328 0.238 0.458 3.0 3.0 60.69 0.0 1.0 InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Oc1c(O)cccc1O NPC280256 3-Oxoguai-4-Ene-11,12-Diol (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one CHEMBL1095575 46211177 252.17 -2.544 1.629 2.239 3.0 2.0 57.53 2.0 2.0 InChI=1S/C15H24O3/c1-9-4-5-11(15(3,18)8-16)6-13-10(2)14(17)7-12(9)13/h9,11-12,16,18H,4-8H2,1-3H3/t9-,11+,12-,15-/m0/s1 NLSBDWZKYCNOBY-LIBKGXAOSA-N C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)[C@](C)(CO)O NPC280272 Tubulosine (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol CHEMBL518568 72341 475.28 -2.731 4.112 4.315 6.0 3.0 69.75 5.0 6.0 InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1 JRVWIILYWSBUMC-PRUVNFMMSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC NPC280312 3,3-Dibromoprop-2-Enoic Acid 3,3-dibromoprop-2-enoic acid CHEMBL1521683 13250147 227.84 -0.553 1.195 1.588 2.0 1.0 37.3 1.0 0.0 InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) VWWPGQPTCCQNIO-UHFFFAOYSA-N BrC(=CC(=O)O)Br NPC280399 Kadsurenone (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one CHEMBL296958 122159 356.16 -4.642 2.78 3.174 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+/m1/s1 VDYACOATPFOZIO-UBWHGVKJSA-N C=CCC1=C[C@@]2([C@H](C)[C@@H](c3ccc(c(c3)OC)OC)OC2=CC1=O)OC NPC280606 3-[(E)-2-(4-Hydroxyphenyl)Ethenyl]-5-Methoxyphenol 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol CHEMBL498917 5473050 242.09 -3.007 3.621 3.402 3.0 2.0 49.69 3.0 2.0 InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ KUWZXOMQXYWKBS-NSCUHMNNSA-N COc1cc(/C=C/c2ccc(cc2)O)cc(c1)O NPC280807 Trichostatin (2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide CHEMBL99 444732 302.16 -3.002 1.888 2.634 5.0 2.0 73.13 6.0 1.0 InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 RTKIYFITIVXBLE-QEQCGCAPSA-N C[C@@H](C(=O)c1ccc(cc1)N(C)C)/C=C(/C=C/C(=NO)O)\C NPC280852 Usambarensine (2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine CHEMBL490322 5281413 432.23 -5.114 4.636 5.772 4.0 2.0 47.71 2.0 7.0 InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1 VUMZOPMHFVDIMF-NLLHOBBWSA-N C/C=C\1/CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1Cc1c2c(ccn1)c1ccccc1[nH]2 NPC281020 Homovanillic Acid 2-(4-hydroxy-3-methoxyphenyl)acetic acid CHEMBL1562 1738 182.06 -0.361 3.262 0.742 4.0 2.0 66.76 3.0 1.0 InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N COc1cc(ccc1O)CC(=O)O NPC281104 Cocaine methyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate CHEMBL370805 446220 303.15 -2.851 1.518 2.3 5.0 0.0 55.84 5.0 3.0 InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1 ZPUCINDJVBIVPJ-LJISPDSOSA-N C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)OC NPC281131 Hyperoside 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL251254 5281643 464.1 -3.932 0.03 0.462 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-DTGCRPNFSA-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 NPC281398 Tanshinone Iia 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL187266 164676 294.13 -6.759 3.877 5.089 3.0 0.0 47.28 0.0 4.0 InChI=1S/C19H18O3/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/h6-7,9H,4-5,8H2,1-3H3 HYXITZLLTYIPOF-UHFFFAOYSA-N O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C NPC281581 ZKIAZXMDELJIMQ-IZLXSDGUSA-N n.a. CHEMBL505900 181384 592.26 -6.906 3.568 6.356 8.0 1.0 70.65 2.0 9.0 InChI=1S/C36H36N2O6/c1-38-13-11-24-18-33-35(42-20-41-33)36-34(24)28(38)15-21-4-7-25(8-5-21)43-31-16-22(6-9-29(31)39-2)14-27-26-19-32(44-36)30(40-3)17-23(26)10-12-37-27/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m1/s1 ZKIAZXMDELJIMQ-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2 NPC281604 Vulpinic Acid methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate CHEMBL463212 54690323 322.08 -4.525 2.808 3.196 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/b17-15+ OMZRMXULWNMRAE-BMRADRMJSA-N COC(=O)/C(=C\1/OC(=O)C(=C1O)c1ccccc1)/c1ccccc1 NPC281883 Triacetin 2,3-diacetyloxypropyl acetate CHEMBL1489254 5541 218.08 -0.871 0.525 0.052 6.0 0.0 78.9 8.0 0.0 InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 URAYPUMNDPQOKB-UHFFFAOYSA-N CC(=O)OC(COC(=O)C)COC(=O)C NPC281986 Retinal (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal CHEMBL81379 638015 284.21 -4.987 3.898 4.101 1.0 0.0 17.07 5.0 1.0 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ NCYCYZXNIZJOKI-OVSJKPMPSA-N C/C(=C\C=C\C(=C\C=O)\C)/C=C/C1=C(C)CCCC1(C)C NPC282267 SYFDWXWLRGHYAJ-UHFFFAOYSA-N n.a. n.a. 11742872 420.16 -3.282 3.542 5.731 6.0 3.0 100.13 3.0 4.0 InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3 SYFDWXWLRGHYAJ-UHFFFAOYSA-N CC(=CCc1c(cc(c2c(=O)c3C(C=C(C)C)Oc4cc(ccc4-c3oc12)O)O)O)C NPC282294 Ethacrynic Acid 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid CHEMBL456 3278 302.01 -3.683 0.988 2.934 4.0 1.0 63.6 6.0 1.0 InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) AVOLMBLBETYQHX-UHFFFAOYSA-N CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O NPC282307 Pomiferin 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one CHEMBL393136 4871 420.16 -2.356 3.389 5.82 6.0 3.0 100.13 3.0 4.0 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 GHCZYXUOYFOXIP-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C NPC282496 3-O-Methylgigantol 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenol CHEMBL525620 10108163 288.14 -4.053 3.481 3.177 4.0 1.0 47.92 6.0 2.0 InChI=1S/C17H20O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h6-11,18H,4-5H2,1-3H3 KXKMCMZHJBJGCT-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)OC)cc(c1)O NPC28280 Cyclopamine (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol CHEMBL254129 442972 411.31 -5.053 4.426 5.204 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/p+1/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 QASFUMOKHFSJGL-LAFRSMQTSA-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)[NH2+]C1 NPC282895 Phthalic Acid hydron;phthalate CHEMBL1045 18183610;1017 166.03 -1.234 3.761 1.187 4.0 2.0 74.6 2.0 1.0 InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 XNGIFLGASWRNHJ-UHFFFAOYSA-N c1ccc(c(c1)C(=O)[O-])C(=O)[O-] NPC28337 Euparin 1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone CHEMBL503938 119039 216.08 -3.612 2.918 3.808 3.0 1.0 50.44 2.0 2.0 InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3 OPUFDNZTKHPZHM-UHFFFAOYSA-N C=C(C)c1cc2cc(C(=O)C)c(cc2o1)O NPC283468 Caffeic Acid Phenethyl Amide (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide CHEMBL67498 11391937 283.12 -2.997 3.048 2.64 4.0 3.0 69.56 6.0 2.0 InChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+ QOWABIXYAFJMQE-VQHVLOKHSA-N c1ccc(cc1)CCN=C(/C=C/c1ccc(c(c1)O)O)O NPC283949 (8R,8'r,9's)-5-Methoxyclusin (2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CHEMBL482233 11259008 432.18 -3.987 3.191 2.887 8.0 1.0 84.84 8.0 4.0 InChI=1S/C23H28O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16,23-24H,5-6,11-12H2,1-4H3/t15-,16+,23-/m0/s1 ADGULOHTKSMBCP-PXAQALGRSA-N COc1cc(C[C@@H]2[C@@H](Cc3cc(c4c(c3)OCO4)OC)CO[C@@H]2O)cc(c1OC)OC NPC284162 Kadlongilactone D n.a. CHEMBL401211 24178992 494.27 -4.475 3.419 4.317 6.0 2.0 93.06 0.0 6.0 InChI=1S/C30H38O6/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/h6,9-10,12,16,18,20-23,26,31,34H,7-8,11,13-14H2,1-5H3/t16-,18+,20+,21-,22-,23-,26-,29+,30+/m0/s1 JDOHERDAOGEJFF-GGNZSRQGSA-N CC1=C[C@@H]2CC3=C([C@H](C)[C@@H]2OC1=O)[C@H](C[C@]1(C)[C@H]3C[C@@]2(C=C3C=CC(=O)OC(C)(C)[C@@H]3CC[C@@H]12)O)O NPC284183 Cephaeline (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol CHEMBL255708 442195 466.28 -2.548 3.926 3.962 6.0 2.0 63.19 6.0 5.0 InChI=1S/C28H38N2O4/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/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 DTGZHCFJNDAHEN-OZEXIGSWSA-N CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(c(cc2CCN1)O)OC)OC)OC NPC28425 Aristolactam Aiiia n.a. CHEMBL388956 10356352 281.07 -6.061 2.819 3.47 5.0 3.0 78.79 1.0 4.0 InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20) PFXGXKFPTAJYHV-UHFFFAOYSA-N COc1c(O)cc2c3c1c1cc(O)ccc1cc3N=C2O NPC284472 Subamolide A (3Z,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one CHEMBL218924 16104909 340.26 -4.257 3.705 6.078 4.0 1.0 55.76 13.0 1.0 InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3/b17-16-/t18-,20-/m1/s1 YLCXJNOKPGBEPM-NBVPMNRZSA-N CCCCCCCCCCCCC/C=C/1\C(=O)O[C@@]([C@@H]1O)(C)OC NPC284556 Calythropsin (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one CHEMBL340244 5353470 286.08 -3.29 2.928 3.048 5.0 3.0 86.99 4.0 2.0 InChI=1S/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3/b6-2+ IULVGTQOZKYHCS-QHHAFSJGSA-N COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O NPC28510 7Alpha-Hydroxy-7H-Mitragynine methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate CHEMBL61630 44301524 414.22 -4.17 3.103 2.518 7.0 1.0 80.59 6.0 4.0 InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1 RYENLSMHLCNXJT-CYXFISRXSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)/C(=O)OC NPC285254 1,3,5-Trihydroxy-4-Methoxy-10-Methyl-2,8-Bis(3-Methylbut-2-Enyl)Acridin-9-One 1,3,5-trihydroxy-4-methoxy-10-methyl-2,8-bis(3-methylbut-2-enyl)acridin-9-one CHEMBL1668597 53316985 423.2 -3.112 3.128 5.949 6.0 3.0 91.92 5.0 3.0 InChI=1S/C25H29NO5/c1-13(2)7-9-15-10-12-17(27)20-18(15)24(30)19-21(26(20)5)25(31-6)23(29)16(22(19)28)11-8-14(3)4/h7-8,10,12,27-29H,9,11H2,1-6H3 LICNIJQEAUQKSD-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)c(CC=C(C)C)ccc1O)O NPC285394 (-)-Lobeline 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone CHEMBL122270 101616 337.2 -3.817 3.064 3.196 3.0 1.0 40.54 6.0 3.0 InChI=1S/C22H27NO2/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/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 MXYUKLILVYORSK-HBMCJLEFSA-N O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1 NPC285567 Caesalpinin D n.a. CHEMBL517321 11419457 446.19 -4.022 1.964 2.762 8.0 1.0 112.27 4.0 5.0 InChI=1S/C24H30O8/c1-11(25)30-16-6-8-22(3,4)24(28)20(31-12(2)26)19-18-14(23(16,24)5)10-15-13(7-9-29-15)17(18)21(27)32-19/h7,9,14,16-20,28H,6,8,10H2,1-5H3/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1 QAYOIGPJKWWLOT-WXRFRXGMSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]3[C@@H]1[C@H]([C@@H]2OC(=O)C)OC3=O)O)(C)C NPC285635 2-Methoxyphenazine 2-methoxyphenazine CHEMBL1420181 235279 210.08 -2.966 3.028 2.828 3.0 0.0 35.01 1.0 3.0 InChI=1S/C13H10N2O/c1-16-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3 YGSXHEXJOFMTHZ-UHFFFAOYSA-N COc1ccc2c(c1)nc1c(n2)cccc1 NPC285729 IJWKMXZGBMUBFR-HSASVXEPSA-N n.a. n.a. 101559580 277.98 -3.249 1.258 2.752 5.0 2.0 83.31 2.0 3.0 InChI=1S/C28H38O8/c1-14-13-18(35-22(31)15(14)2)25(5,32)28(34)12-11-26(33)19-16(8-10-23(26,28)3)24(4)17(29)7-6-9-27(24)21(36-27)20(19)30/h6-7,16,18-21,30,32-34H,8-13H2,1-5H3/t16-,18+,19-,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1 IJWKMXZGBMUBFR-HSASVXEPSA-N CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@H]3[C@H](CC[C@]12C)[C@@]1(C)C(=O)C=CC[C@]21[C@@H]([C@@H]3O)O2)O)O)O NPC285776 Veratric Acid 3,4-dimethoxybenzoic acid CHEMBL118903 7121 182.06 -2.264 3.754 1.7 4.0 1.0 55.76 3.0 1.0 InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) DAUAQNGYDSHRET-UHFFFAOYSA-N COc1cc(ccc1OC)C(=O)O NPC285829 Plumbagin 5-hydroxy-2-methylnaphthalene-1,4-dione CHEMBL295316 10205 188.05 -3.142 2.107 2.342 3.0 1.0 54.37 0.0 2.0 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 VCMMXZQDRFWYSE-UHFFFAOYSA-N CC1=CC(=O)c2c(cccc2O)C1=O NPC285923 Nalidixic Acid 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid CHEMBL5 4421 232.08 -3.533 0.724 1.382 5.0 1.0 72.19 2.0 2.0 InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) MHWLWQUZZRMNGJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 NPC285931 XGEAUXVPBXUBKN-NSOVKSMOSA-N n.a. CHEMBL500609 177154 594.27 -4.487 3.83 5.572 8.0 2.0 83.86 2.0 8.0 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)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1 XGEAUXVPBXUBKN-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C NPC286342 3-O-Methylquercetin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one CHEMBL163316 5280681 316.06 -3.642 2.45 2.494 7.0 4.0 120.36 2.0 3.0 InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 WEPBGSIAWZTEJR-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC286519 RNDWZQXNUMCQMZ-WERSQPBISA-N n.a. CHEMBL3233965 86302343 434.23 -3.77 1.565 1.367 7.0 2.0 110.13 5.0 4.0 InChI=1S/C24H34O7/c1-12-19-15(27)9-17-23(5)8-6-7-22(4,11-30-13(2)25)16(23)10-18(31-14(3)26)24(17,20(12)28)21(19)29/h15-19,21,27,29H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19+,21+,22+,23+,24-/m0/s1 RNDWZQXNUMCQMZ-WERSQPBISA-N CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CCC[C@]2([C@H]2[C@@]31[C@H](O)[C@H](C(=C)C3=O)[C@H](C2)O)C)COC(=O)C NPC286528 HBFRBCZKKTVLPR-NSYRIIBJSA-N n.a. CHEMBL2047410 23266155 454.27 -4.923 4.388 4.649 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-NSYRIIBJSA-N CC1=C(C)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 NPC28657 Cholesterol (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-ol CHEMBL112570 5997 386.35 -6.773 6.543 7.651 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-DPAQBDIFSA-N CC(CCC[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)C NPC286608 Kavain (2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one CHEMBL578607 5281565 230.09 -3.25 2.531 3.013 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-GUOLPTJISA-N COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1 NPC286809 6'-O-Feruloyl-Desglucouzarin [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL510977 44573470 712.35 -4.187 3.477 4.316 12.0 6.0 188.51 9.0 7.0 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/b9-5+/t23-,24-,25+,26-,27+,30+,33+,34-,35+,36+,37-,38+,39-/m0/s1 OQQLWHSEFACXNN-SDSYWWGPSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O NPC286871 Gelsedine n.a. CHEMBL476885 21589070 328.18 -4.893 2.793 3.067 5.0 1.0 50.8 2.0 6.0 InChI=1S/C19H24N2O3/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/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/t11-,12+,14-,15+,17-,19+/m1/s1 LDBVYQSHIPCQPT-CTSQFDBHSA-N CC[C@H]1N[C@@H]2[C@@H]3[C@H]1C[C@H]([C@]1(C2)c2ccccc2N(C1=O)OC)OC3 NPC286994 WGKQKBZVYLWPHU-YJIPJUBSSA-N n.a. CHEMBL507761 11764857 650.33 -3.842 3.091 3.449 7.0 1.0 67.33 2.0 12.0 InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-11,13,17,26-28,34-36,38-39,47H,12,14-16,18-22H2,1H3/b23-2-,24-13-/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 WGKQKBZVYLWPHU-YJIPJUBSSA-N C/C=C\1/CN2[C@H](C[C@@]34c5ccccc5N5C(=O)CC=C([C@H]1C[C@H]23)[C@@H]45)C1=C[C@H]2[C@H]3C[C@H]4[C@@]5(CCN4C/C/3=C/CO)c3ccccc3N([C@@H]25)C1=O NPC287015 (3Ar,5As,8S,8As)-3A,5A-Dihydroxy-1,5,8-Trimethyl-7,8,8A,9-Tetrahydro-6H-Azuleno[6,5-B]Furan-2-One (3aR,5aS,8S,8aS)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one CHEMBL1095577 46211180 264.14 -3.54 2.31 2.301 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-YFZRIKAGSA-N O=C1O[C@]2(C(=C1C)C[C@@H]1[C@@](C(=C2)C)(O)CC[C@@H]1C)O NPC287063 Tingenone (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione CHEMBL432519 101520 420.27 -4.616 3.492 4.878 3.0 2.0 57.53 0.0 5.0 InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1 WSTYNZDAOAEEKG-GWJSGULQSA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C NPC287331 Eucalyptol 2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane CHEMBL485259 2758 154.14 -1.918 2.787 2.582 1.0 0.0 9.23 0.0 3.0 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 WEEGYLXZBRQIMU-UHFFFAOYSA-N CC12CCC(CC1)C(O2)(C)C NPC287343 Bruceine H n.a. CHEMBL2037039 10320238 426.15 -3.035 -0.613 -0.534 10.0 5.0 170.82 1.0 5.0 InChI=1S/C20H26O10/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/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 QXKKRGMRXXMDDP-JVDXBALSSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C NPC287559 Caesalpinin F methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate CHEMBL464356 11235450 418.2 -4.248 2.356 2.665 7.0 1.0 103.04 4.0 4.0 InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1 FGVVZVPAVGZHMX-SHLUOHGRSA-N COC(=O)[C@H]1[C@@H]2C[C@H](OC(=O)C)[C@@]3([C@]([C@H]2Cc2c1cco2)(C)C(=O)CCC3(C)C)O NPC287789 (2S)-3-[(2S,3S)-5,7-Dihydroxy-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydrochromen-3-Yl]-5,7-Dihydroxy-2-(4-Methoxyphenyl)-2,3-Dihydrochromen-4-One (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL1545093 16745525 570.15 -5.416 3.289 4.388 10.0 4.0 151.98 5.0 6.0 InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28?,31-,32-/m1/s1 BTCICADMSGBCKA-VGVWILAUSA-N COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)C1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O NPC288089 Rhein 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid CHEMBL418068 10168 284.03 -4.092 1.887 3.524 6.0 3.0 111.9 1.0 3.0 InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) FCDLCPWAQCPTKC-UHFFFAOYSA-N Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O NPC288149 Cleistantoxin (5R,5aR,8aR,9R)-9-(1,3-benzodioxol-5-yl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL2146936 71452884 398.1 -3.759 1.676 1.419 8.0 1.0 92.68 2.0 6.0 InChI=1S/C21H18O8/c1-24-20-17-10(5-14-19(20)29-8-28-14)15(16-11(18(17)22)6-25-21(16)23)9-2-3-12-13(4-9)27-7-26-12/h2-5,11,15-16,18,22H,6-8H2,1H3/t11-,15+,16-,18+/m0/s1 GTFKUBXSHHHPRX-QOQPWIFLSA-N COc1c2[C@H](O)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc2c1OCO2)c1ccc2c(c1)OCO2 NPC288240 [(3Ar,4S,6Z,9E,11S,11Ar)-11-Hydroxy-6,10-Dimethyl-3-Methylidene-2,8-Dioxo-4,5,11,11A-Tetrahydro-3Ah-Cyclodeca[B]Furan-4-Yl] 2-Methylprop-2-Enoate [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate CHEMBL2002162 56642958 346.14 -2.539 0.766 1.661 6.0 0.0 86.74 3.0 2.0 InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14-,15+,16-,17+/m0/s1 LXINRHXYVUTAMQ-VZTPXQGASA-N C/C/1=C/C(=O)/C=C(\C)/[C@@H]([C@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O NPC288350 Bafilomycin A1 (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one CHEMBL290814 6436223 622.41 -4.703 3.289 3.913 9.0 4.0 134.91 7.0 2.0 InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1 XDHNQDDQEHDUTM-JQWOJBOSSA-N CO[C@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@]1(O)C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C NPC28844 Momordicoside F1 n.a. CHEMBL255024 44445566 632.43 -5.031 4.365 5.211 8.0 4.0 117.84 8.0 6.0 InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,34-,35+,36+,37-/m1/s1 MQGABSJZVJOSCX-IYZDVQGMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)C=C[C@@H]2[C@@]3(CO4)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C/C=C/C(OC)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC288813 Gerontoxanthone A n.a. CHEMBL517514 11948658 394.14 -3.611 3.207 5.305 6.0 2.0 89.13 0.0 5.0 InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3 YNHZDINWEJCMRF-UHFFFAOYSA-N CC1C(C)(C)c2c(cc3c(c(=O)c4cc5C=CC(C)(C)Oc5c(c4o3)O)c2O)O1 NPC288838 Arundine 3-(1H-indol-3-ylmethyl)-1H-indole CHEMBL446452 3071 246.12 -4.619 3.919 4.185 2.0 2.0 31.58 2.0 4.0 InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 VFTRKSBEFQDZKX-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)Cc1c[nH]c2c1cccc2 NPC288840 3-[5,7-Dihydroxy-2-(4-Hydroxyphenyl)-4-Oxochromen-8-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL515252 10414856 538.09 -5.12 2.348 5.389 10.0 6.0 181.8 3.0 6.0 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H IQAMTZLKUHMPPE-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC288910 5,7-Dihydroxy-4-[(1S)-1-Hydroxypentyl]-8-(3-Methylbutanoyl)-6-(3-Methylbut-2-Enyl)Chromen-2-One 5,7-dihydroxy-4-[(1S)-1-hydroxypentyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one CHEMBL1689176 51040688 416.22 -3.778 3.48 5.405 6.0 3.0 107.97 9.0 2.0 InChI=1S/C24H32O6/c1-6-7-8-17(25)16-12-19(27)30-24-20(16)22(28)15(10-9-13(2)3)23(29)21(24)18(26)11-14(4)5/h9,12,14,17,25,28-29H,6-8,10-11H2,1-5H3/t17-/m0/s1 KDXSRMVJFBSRCC-KRWDZBQOSA-N CCCC[C@@H](c1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)CC(C)C)O)O NPC289148 LTQYOOFDGCXQJJ-WXGFAXCOSA-N n.a. CHEMBL252112 11783733 376.22 -3.703 1.759 2.152 5.0 2.0 83.83 2.0 4.0 InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)15(10-16(24)22(14,18(11)25)19(13)26)20(3,4)9-8-17(21)27-12(2)23/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17+,19+,21-,22-/m0/s1 LTQYOOFDGCXQJJ-WXGFAXCOSA-N CC(=O)O[C@@H]1CCC([C@@H]2[C@]1(C)[C@@H]1CC[C@@H]3[C@H]([C@@]1([C@@H](C2)O)C(=O)C3=C)O)(C)C NPC289204 NEZJDVYDSZTRFS-RMPHRYRLSA-N n.a. n.a. 65080 256.09 -0.757 -0.028 -0.224 6.0 4.0 99.38 3.0 2.0 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 NEZJDVYDSZTRFS-RMPHRYRLSA-N c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC289312 Glaucarubolone n.a. CHEMBL523681 10475713 394.16 -3.791 0.316 0.746 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-RDOVZJMRSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@@H](C)[C@H]([C@]3(OC4)O)O)C)O)C NPC289322 (-)-Catechingallate [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL129451 6419835 442.09 -4.027 1.253 2.247 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-CTNGQTDRSA-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 NPC289459 Benzyl Ferulate benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL457076 7766335 284.1 -3.677 4.29 3.401 4.0 1.0 55.76 6.0 2.0 InChI=1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ DZAPHTCUSDTZAT-CSKARUKUSA-N COc1cc(ccc1O)/C=C/C(=O)OCc1ccccc1 NPC289702 Colforsin [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate CHEMBL52606 47936 410.23 -3.926 1.331 2.233 7.0 3.0 113.29 3.0 3.0 InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 OHCQJHSOBUTRHG-KGGHGJDLSA-N C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O)O NPC289769 2,6-Ditert-Butylphenol 2,6-ditert-butylphenol CHEMBL281071 31405 206.17 -4.714 4.012 4.585 1.0 1.0 20.23 2.0 1.0 InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3 DKCPKDPYUFEZCP-UHFFFAOYSA-N CC(C)(C)c1cccc(c1O)C(C)(C)C NPC289905 Fdm A (8S)-4',9,9'-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[g]naphthalene]-1,1',3',5',8'-pentone CHEMBL256952 9937086 539.12 -4.272 2.185 3.992 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-/m0/s1 BZONSJUONOFNNP-MHSJTTIKSA-N C/C=C/C=C/c1nc(O)c2c(c1)cc1c(c2O)[C@@]2(CC1)C(=O)c1c(C2=O)c(O)c2c(c1O)C(=O)C=C(C2=O)OC NPC289955 SAXKEWRSGLPYPB-ZETCQYMHSA-N n.a. n.a. n.a. 242.06 -3.446 2.149 2.861 4.0 2.0 70.67 1.0 3.0 InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-7,15H,1H3/t7-/m0/s1 SAXKEWRSGLPYPB-ZETCQYMHSA-N C[C@@H](c1cc2C(=O)c3ccccc3C(=O)c2o1)O NPC290005 NGZXDRGWBULKFA-VSGBNLITSA-N n.a. CHEMBL1169627 253793 594.27 -4.198 3.855 5.797 8.0 2.0 83.86 2.0 8.0 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)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 NGZXDRGWBULKFA-VSGBNLITSA-N COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C NPC290020 VQIMOHFODDGHOJ-XEQPTWOZSA-N n.a. n.a. 122233413 748.27 -4.568 2.481 3.167 14.0 2.0 206.1 2.0 9.0 InChI=1S/C40H44O14/c1-15-6-7-51-36(48)24(41)12-27(42)52-13-19-21-11-25-37(3,22-10-23(22)39(25,49)14-53-33(15)45)26-9-18-17-8-20(17)38(4)29(18)30(40(21,26)54-35(19)47)28(31(43)32(38)44)16(2)34(46)50-5/h6,17,20,22-26,30,32,41,44,49H,7-14H2,1-5H3/b15-6+,28-16-/t17-,20-,22-,23+,24+,25-,26+,30+,32+,37+,38+,39+,40+/m1/s1 VQIMOHFODDGHOJ-XEQPTWOZSA-N C/C/1=C\COC(=O)[C@H](CC(=O)OCC2=C3C[C@@H]4[C@](C)([C@@H]5C[C@@H]5[C@]4(COC1=O)O)[C@@H]1CC4=C5[C@H](/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]5(C)[C@@H]5C[C@H]45)O)[C@]31OC2=O)O NPC290030 2-Geranyl-2',3,4,4'-Tetrahydroxydihyrochalcone 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one CHEMBL523392 6449829 410.21 -3.158 3.988 5.718 5.0 4.0 97.99 9.0 2.0 InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+ FVNFXIPJDHVJGE-REZTVBANSA-N C/C(=C\Cc1c(CCC(=O)c2ccc(cc2O)O)ccc(c1O)O)/CCC=C(C)C NPC290508 2,3-Dihydroaromaticin (3aR,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL359555 44398509 248.14 -2.816 2.429 2.283 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-GCJOFGIHSA-N C[C@@H]1C[C@@H]2[C@H](C[C@@]3(C)[C@H]1CCC3=O)C(=C)C(=O)O2 NPC290582 IIQSJHUEZBTSAT-URLMMPGGSA-N n.a. CHEMBL500614 100257 608.29 -5.684 3.981 6.11 8.0 1.0 72.86 3.0 8.0 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(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 IIQSJHUEZBTSAT-URLMMPGGSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC290664 Phelligridin C 8,9-dihydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]pyrano[4,3-c]isochromene-1,6-dione CHEMBL520568 10248188 364.06 -3.765 2.71 3.071 7.0 3.0 121.11 2.0 4.0 InChI=1S/C20H12O7/c21-11-4-1-10(2-5-11)3-6-12-7-17-18(20(25)26-12)13-8-15(22)16(23)9-14(13)19(24)27-17/h1-9,21-23H/b6-3+ PHNDPMPVQSECSJ-ZZXKWVIFSA-N Oc1ccc(cc1)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O NPC290971 Dichlorvos 2,2-dichloroethenyl dimethyl phosphate CHEMBL167911 3039 219.95 -1.247 0.587 1.227 4.0 0.0 44.76 4.0 0.0 InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 OEBRKCOSUFCWJD-UHFFFAOYSA-N COP(=O)(OC)OC=C(Cl)Cl NPC291027 (8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate CHEMBL9751 3661 289.17 -2.033 1.315 1.877 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 RKUNBYITZUJHSG-UHFFFAOYSA-N CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1 NPC291062 Sorgoleone-360 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11-dienyl]cyclohexa-2,5-diene-1,4-dione CHEMBL2269077 76308647 360.23 -3.604 3.33 4.119 4.0 3.0 69.92 12.0 1.0 InChI=1S/C22H32O4/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/h5-6,8-9,17,24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8- XBZLKENMOXIMDN-AFJQJTPPSA-N CCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC291158 Cetostearyl Alcohol octadecan-1-ol CHEMBL24640 8221 270.29 -6.743 4.064 7.701 1.0 1.0 20.23 16.0 0.0 InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 GLDOVTGHNKAZLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCO NPC291173 Jerantinine D n.a. CHEMBL525919 25058085 412.16 -3.516 1.333 1.322 8.0 1.0 100.96 4.0 6.0 InChI=1S/C22H24N2O6/c1-4-21-9-10(19(27)29-3)16-22(11-7-13(25)14(28-2)8-12(11)23-16)5-6-24(20(21)22)18(26)15-17(21)30-15/h7-8,15,17,20,23,25H,4-6,9H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1 NCDJGOXCXAXUIG-PVUPTQESSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1C(=O)N2CC4)cc(c(c3)OC)O NPC291228 Physordinose A [(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1171815 46872008 678.42 -4.476 3.549 4.671 13.0 4.0 179.67 25.0 2.0 InChI=1S/C34H62O13/c1-7-8-9-10-11-12-13-14-15-16-27(38)45-31-30(41-19-22(2)3)28(39)25(17-35)44-33(31)47-34(21-43-24(6)37)32(42-20-23(4)5)29(40)26(18-36)46-34/h22-23,25-26,28-33,35-36,39-40H,7-21H2,1-6H3/t25-,26-,28-,29-,30+,31-,32+,33-,34+/m1/s1 VCEVJQODZQDDCZ-GJNRDOBYSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@]1(COC(=O)C)[C@H]([C@@H]([C@@H](CO)O1)O)OCC(C)C)O)OCC(C)C NPC291305 Tetracycline n.a. CHEMBL1440 n.a. 444.15 -1.692 -0.156 0.477 10.0 5.0 175.3 2.0 4.0 InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 OFVLGDICTFRJMM-WESIUVDSSA-N CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C NPC291389 Harmol 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one CHEMBL486817 68094 198.08 -3.21 1.452 1.533 3.0 2.0 48.65 0.0 3.0 InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3 LBBJNGFCXDOYMQ-UHFFFAOYSA-N O=c1ccc2c(c1)[nH]c1c2cc[nH]c1C NPC291437 Cicutoxin (8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol CHEMBL140367 25265910 258.16 -3.925 1.887 2.429 2.0 2.0 40.46 7.0 0.0 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1 FQVNSJQTSOVRKZ-JNRDBWBESA-N CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O NPC291449 Guineensine (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide CHEMBL404184 6442405 383.25 -5.051 4.577 5.735 4.0 1.0 47.56 13.0 2.0 InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+ FPMPOFBEYSSYDQ-AUVZEZIHSA-N CC(CN=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)O)C NPC291535 Sid506290 2,2,7-trimethyl-10H-pyrano[2,3-b]carbazol-8-ol CHEMBL495872 375149 279.13 -3.33 4.19 4.771 3.0 2.0 45.25 0.0 4.0 InChI=1S/C18H17NO2/c1-10-6-12-13-7-11-4-5-18(2,3)21-17(11)9-15(13)19-14(12)8-16(10)20/h4-9,19-20H,1-3H3 RUQHCCGMEXXSBD-UHFFFAOYSA-N Cc1cc2c3cc4C=CC(C)(C)Oc4cc3[nH]c2cc1O NPC291799 Dehydro-Alpha-Lapachone 2,2-dimethylbenzo[g]chromene-5,10-dione CHEMBL272253 72734 240.08 -4.645 3.01 3.189 3.0 0.0 43.37 0.0 3.0 InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3 OWFHAMHRUCUSRM-UHFFFAOYSA-N CC1(C)C=CC2=C(C(=O)c3ccccc3C2=O)O1 NPC292265 Ciprofloxacin 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CHEMBL8 2764;4011971 331.13 -4.107 0.48 -0.812 6.0 2.0 74.57 3.0 4.0 InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) MYSWGUAQZAJSOK-UHFFFAOYSA-N C1CC1n1cc(c(=O)c2cc(c(cc12)N1CCNCC1)F)C(=O)O NPC29231 1,5-Dihydroxy-3-Methoxyxanthen-9-One 1,5-dihydroxy-3-methoxyxanthen-9-one CHEMBL363747 5281651 258.05 -3.447 2.663 3.053 5.0 2.0 79.9 1.0 3.0 InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3 IQIGECASJMDDMD-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O NPC292366 Sulforaphane 1-isothiocyanato-4-methylsulfinylbutane CHEMBL48802 5350 177.03 0.117 -0.433 0.636 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 SUVMJBTUFCVSAD-UHFFFAOYSA-N CS(=O)CCCCN=C=S NPC292452 Oxyresveratrol 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol CHEMBL43065 5281717 244.07 -2.181 3.156 2.725 4.0 4.0 80.92 2.0 2.0 InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ PDHAOJSHSJQANO-OWOJBTEDSA-N Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O NPC292467 Digitoxigenin Sophoroside 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(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-14-hydroxy-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 CHEMBL503155 14540496 698.35 -2.979 1.484 1.019 14.0 9.0 232.13 7.0 7.0 InChI=1S/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+/m1/s1 RIPMDUQTRRLJTE-GNZBWACPSA-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](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC292589 Iguesterin (6aS,6bS,8aS,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one CHEMBL1092796 46881919 404.27 -4.679 4.125 6.523 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-IPTPSVHJSA-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 NPC292665 Ginkgolic Acid 17:1 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid CHEMBL470768 5469634 374.28 -2.56 4.586 7.736 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/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7- MBYNDKVOZOAOIS-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCCCc1cccc(c1C(=O)O)O NPC292758 (1R)-2-[(2R,6R)-6-[(2S)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanol (1R)-2-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol CHEMBL1473116 6604328 339.22 -2.783 2.724 2.991 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+/m1/s1 OWGJQNXIWMMDTH-YSFYHYPLSA-N CN1[C@H](CCC[C@@H]1C[C@@H](c1ccccc1)O)C[C@H](c1ccccc1)O NPC292803 Ginkgolide M n.a. CHEMBL2113267 71450923 424.14 -3.946 0.331 1.029 10.0 3.0 148.82 1.0 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-DDQXZYLESA-N C[C@H]1[C@H]2[C@H]([C@@H]([C@@]34C5[C@@H]([C@@H](C(C)(C)C)C63[C@H](C(=O)OC6O[C@@]24C(=O)O5)O)O)O)OC1=O NPC292809 Bullanin (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL145449 127149 606.49 -6.849 5.333 10.584 6.0 3.0 92.29 25.0 3.0 InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34+,35+,36+/m0/s1 URLVCROWVOSNPT-HJPPHTJLSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC292819 Pachystermine B (3R)-1-[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-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]-3-propan-2-ylazetidin-2-one CHEMBL2087206 70695310 458.39 -5.08 4.951 5.525 4.0 1.0 43.78 4.0 5.0 InChI=1S/C29H50N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-26,32H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1 AENZWKGHCPXWBZ-APKZJJHSSA-N CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC[C@H]3[C@H]2O)[C@H](C)N(C)C)C1=O NPC29288 LZXXMGFJLMMPML-YXPSQANSSA-N n.a. n.a. 60200398 554.18 -5.717 2.997 3.651 11.0 0.0 109.37 8.0 6.0 InChI=1S/C29H30O11/c1-31-19-9-15-16(10-20(19)32-2)25(40-29-27(35-5)26(34-4)22(33-3)12-37-29)17-11-36-28(30)24(17)23(15)14-6-7-18-21(8-14)39-13-38-18/h6-10,22,26-27,29H,11-13H2,1-5H3/t22-,26+,27-,29+/m1/s1 LZXXMGFJLMMPML-YXPSQANSSA-N COc1cc2c(cc1OC)c(c1COC(=O)c1c2c1ccc2c(c1)OCO2)O[C@H]1[C@@H]([C@H]([C@@H](CO1)OC)OC)OC NPC29303 UAUDZVJPLUQNMU-KTKRTIGZSA-N n.a. n.a. 5365371 337.33 -3.052 4.148 7.048 2.0 2.0 43.09 19.0 0.0 InChI=1S/C22H43NO/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,(H2,23,24)/b10-9- UAUDZVJPLUQNMU-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCC(=N)O NPC293136 Squamostatin-D (2R)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one CHEMBL448616 44591855 622.48 -5.066 4.995 9.012 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+/m1/s1 VZEPVAAWZDUQLP-JOARZRRZSA-N CCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O NPC293286 Lespeflorin B3 (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL549408 25243247 476.26 -2.768 4.441 7.424 5.0 3.0 86.99 7.0 3.0 InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(12-14-25(20)31)29-28(34)27(33)24-16-21(11-8-18(3)4)26(32)23(30(24)35-29)13-9-19(5)6/h7-9,12,14-16,28-29,31-32,34H,10-11,13H2,1-6H3/t28-,29+/m0/s1 IKKCPYPLJMVWMP-URLMMPGGSA-N CC(=CCc1c2O[C@H](c3ccc(c(c3)CC=C(C)C)O)[C@H](C(=O)c2cc(c1O)CC=C(C)C)O)C NPC293454 Carnosic Acid (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid CHEMBL484853 65126 332.2 -3.739 2.923 4.165 4.0 3.0 77.76 2.0 3.0 InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1 QRYRORQUOLYVBU-VBKZILBWSA-N CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@@]3(c2c(c1O)O)C(=O)O NPC293551 Muscarine [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium CHEMBL12587 9308 174.15 0.299 -1.22 -2.024 3.0 1.0 29.46 2.0 1.0 InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 UQOFGTXDASPNLL-XHNCKOQMSA-N O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C NPC293799 Gs-39783 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine CHEMBL392394 6604928 337.16 -4.165 3.824 3.858 7.0 2.0 96.21 5.0 3.0 InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19) GSGVDKOCBKBMGG-UHFFFAOYSA-N CSc1nc(c(c(=NC2CCCC2)[nH]1)N(=O)=O)NC1CCCC1 NPC293866 Inflexin n.a. CHEMBL389954 10502865 432.21 -3.199 1.602 2.137 7.0 1.0 106.97 4.0 4.0 InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1 LSJBRRZMOVGSIZ-XRBPMINJSA-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[C@]3(C2)C1=O)OC(=O)C)O)OC(=O)C NPC29422 MTARGWPMLJBYNG-LJODBJNLSA-N n.a. n.a. 134137738 276.17 -3.661 2.981 3.243 3.0 0.0 43.37 5.0 1.0 InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23+,29+,30-,32+,35+,36+,39+/m1/s1 MTARGWPMLJBYNG-LJODBJNLSA-N CC[C@H]1C[C@@H]2C[C@H]3c4c(CCN(C2)[C@@H]13)c1ccc(cc1[nH]4)[C@H]1C[C@H]2/C(=C\C)/CN(C)[C@@H](Cc3c4ccccc4[nH]c13)[C@H]2C(=O)OC NPC294226 Athraquinones A 1,2-dihydroxyanthracene-9,10-dione CHEMBL55814 6293 240.04 -3.918 2.346 3.114 4.0 2.0 74.6 0.0 3.0 InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H RGCKGOZRHPZPFP-UHFFFAOYSA-N c1ccc2c(c1)C(=O)c1ccc(c(c1C2=O)O)O NPC294300 8-Hydroxy-2-[(1S)-1-Hydroxyethyl]-Naphtho[2,3-B]Furan-4,9-Dione 8-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione CHEMBL611052 442752 258.05 -3.465 2.047 2.967 5.0 3.0 90.9 1.0 3.0 InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1 CKCXAMWUYPZVFL-LURJTMIESA-N C[C@@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O NPC294409 Biochanin 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL131921 5280373 284.07 -3.478 2.772 3.081 5.0 2.0 79.9 2.0 3.0 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 WUADCCWRTIWANL-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O NPC294548 Linolenic Acid (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid CHEMBL8739 5280934 278.22 -3.142 3.303 3.147 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/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- DTOSIQBPPRVQHS-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-] NPC294703 Butyl Alcohol butan-1-ol CHEMBL14245 263 74.07 -0.193 0.7 0.84 1.0 1.0 20.23 2.0 0.0 InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 LRHPLDYGYMQRHN-UHFFFAOYSA-N CCCCO NPC294852 Eriodictyol (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL8996 440735 288.06 -3.946 2.218 2.142 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/t13-/m0/s1 SBHXYTNGIZCORC-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O NPC294883 (1R,2R,3R,7S,8R)-3-(Hydroxymethyl)-2,3,5,6,7,8-Hexahydro-1H-Pyrrolizine-1,2,7-Triol (1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol CHEMBL2219815 442628 189.1 -0.207 -1.398 -1.656 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-OZRXBMAMSA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O NPC294902 Caffeic Acid (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid CHEMBL145 689043 180.04 -1.118 1.02 1.43 4.0 3.0 77.76 2.0 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-DUXPYHPUSA-N c1cc(c(cc1/C=C/C(=O)O)O)O NPC294909 Rauwolfia Serpentina n.a. CHEMBL123325 441975 352.18 -3.11 3.446 3.958 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-/m0/s1 GRTOGORTSDXSFK-XJTZBENFSA-N COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C NPC294941 O,O'-Dimethylcaffeic Acid (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid CHEMBL320295 717531 208.07 -2.985 1.391 1.643 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)/b6-4+ HJBWJAPEBGSQPR-GQCTYLIASA-N COc1cc(/C=C/C(=O)O)ccc1OC NPC295110 Digitoxigenin 3-[(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]-2H-furan-5-one CHEMBL1453 4369270 374.25 -4.423 3.715 4.141 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+/m1/s1 XZTUSOXSLKTKJQ-CESUGQOBSA-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 NPC295295 Orcinol 5-methylbenzene-1,3-diol CHEMBL110059 10436 124.05 0.041 1.694 1.381 2.0 2.0 40.46 0.0 1.0 InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 OIPPWFOQEKKFEE-UHFFFAOYSA-N Cc1cc(O)cc(c1)O NPC29536 Pmf 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one CHEMBL2074901 493376 372.12 -4.92 2.934 3.419 7.0 0.0 76.36 6.0 3.0 InChI=1S/C20H20O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-10H,1-5H3 GIKVSFNAEBQLGB-UHFFFAOYSA-N COc1cc(c2c(=O)cc(c3cc(c(c(c3)OC)OC)OC)oc2c1)OC NPC295408 Symplocososide K methyl (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-carboxylate CHEMBL501323 44566494 1286.64 -3.777 2.957 4.774 24.0 10.0 362.88 22.0 9.0 InChI=1S/C67H98O24/c1-32(2)17-16-18-33(3)27-43(72)87-55-56(91-57(80)35-19-14-13-15-20-35)67(31-70)37(28-62(55,5)6)36-21-22-41-64(9)25-24-42(63(7,8)40(64)23-26-65(41,10)66(36,11)53(78)54(67)79)86-61-52(90-60-48(77)46(75)44(73)38(29-68)84-60)50(83-34(4)71)49(51(89-61)58(81)82-12)88-59-47(76)45(74)39(30-69)85-59/h13-15,17,19-21,27,37-42,44-56,59-61,68-70,73-79H,16,18,22-26,28-31H2,1-12H3/b33-27-/t37-,38+,39-,40-,41+,42-,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,55-,56-,59-,60-,61+,64-,65+,66-,67-/m0/s1 LWFZKYRCCSIIFX-PEMAIWRMSA-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)OC)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 NPC295691 3,9,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-2-Ol 3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol CHEMBL3780481 10220 341.16 -1.823 2.952 2.407 5.0 1.0 51.16 3.0 4.0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)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 KDFKJOFJHSVROC-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)OC NPC295977 Pterolinus K 7-hydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxyphenanthrene-1,4-dione CHEMBL1829656 53388317 406.11 -5.843 2.769 3.559 7.0 2.0 102.29 4.0 4.0 InChI=1S/C23H18O7/c1-28-19-5-4-11(6-17(19)25)12-7-15-16(24)10-21(30-3)23(27)22(15)14-9-20(29-2)18(26)8-13(12)14/h4-10,25-26H,1-3H3 GKGJEHWLTNMFNY-UHFFFAOYSA-N COc1ccc(cc1O)c1cc2C(=O)C=C(C(=O)c2c2cc(c(cc12)O)OC)OC NPC29599 Alpha-Conidendrin (3aR,9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one CHEMBL463246 457194 356.13 -3.896 2.912 2.878 6.0 2.0 85.22 3.0 4.0 InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19+/m1/s1 CAYMSCGTKZIVTN-TYILLQQXSA-N COc1cc(ccc1O)[C@H]1c2cc(c(cc2C[C@@H]2[C@@H]1COC2=O)OC)O NPC296146 ATRNZOYKSNPPBF-UHFFFAOYSA-N n.a. n.a. 16064 244.2 -3.481 2.263 4.339 3.0 2.0 57.53 12.0 0.0 InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17) ATRNZOYKSNPPBF-UHFFFAOYSA-N CCCCCCCCCCCC(CC(=O)O)O NPC296482 Berberine Chloride n.a. CHEMBL12089 6426334;12456 336.12 -6.311 3.482 4.309 5.0 0.0 40.8 2.0 5.0 InChI=1S/C20H18NO4.ClH/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;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 VKJGBAJNNALVAV-UHFFFAOYSA-M COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.[Cl-] NPC296490 (2S)-5,7,2',4'-Tetrahydroxyflavanone (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL458395 10356745 288.06 -3.793 2.166 2.099 6.0 4.0 107.22 1.0 3.0 InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1 QBLQLKNOKUHRCH-ZDUSSCGKSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC296920 Resveratrol 4'-Methyl Ether 5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol CHEMBL291501 6255462 242.09 -3.182 3.395 2.935 3.0 2.0 49.69 3.0 2.0 InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+ IHVRWFJGOIWMGC-NSCUHMNNSA-N COc1ccc(cc1)/C=C/c1cc(O)cc(c1)O NPC296998 (S)-5,7,7'-Trihydroxy-8-(3-Hydroxy-3-Methylbutyl)-2',2'-Dimethyl-2,6'-Bichroman-4-One (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one CHEMBL218550 44419447 440.18 -3.693 3.471 4.731 7.0 4.0 116.45 4.0 4.0 InChI=1S/C25H28O7/c1-24(2,30)7-6-14-16(26)10-18(28)22-19(29)12-21(31-23(14)22)15-9-13-5-8-25(3,4)32-20(13)11-17(15)27/h5,8-11,21,26-28,30H,6-7,12H2,1-4H3/t21-/m0/s1 YRFONVUVHGLFMJ-NRFANRHFSA-N Oc1cc2OC(C)(C)C=Cc2cc1[C@@H]1CC(=O)c2c(O1)c(CCC(O)(C)C)c(cc2O)O NPC297186 2',4'-Dihydroxychalcone (E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one CHEMBL105310 5376979 240.08 -3.635 3.105 3.283 3.0 2.0 57.53 3.0 2.0 InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ JUMSUVHHUVPSOY-RMKNXTFCSA-N c1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O NPC297280 2-Hydroxy-5-(3-Methylbut-2-Enyl)-6-Propan-2-Ylcyclohepta-2,4,6-Trien-1-One 2-hydroxy-5-(3-methylbut-2-enyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one CHEMBL1700891 238797 232.15 -3.128 3.104 3.703 2.0 1.0 37.3 3.0 1.0 InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17) MNMNTZYOZZLKSV-UHFFFAOYSA-N CC(=CCc1ccc(c(=O)cc1C(C)C)O)C NPC297363 Crotonic Acid (E)-but-2-enoic acid CHEMBL1213528 637090 86.04 0.373 0.783 0.759 2.0 1.0 37.3 1.0 0.0 InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ LDHQCZJRKDOVOX-NSCUHMNNSA-N C/C=C/C(=O)O NPC297474 6Alpha-Acetoxy-4Beta-Hydroxy-1Alpha,10Betah-Pseudoguaia-11(13)-En-12,8Alpha-Olide [(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate CHEMBL1912047 14414377 308.16 -3.045 2.321 1.776 5.0 1.0 72.83 2.0 3.0 InChI=1S/C17H24O5/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/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11+,12+,13+,14-,15+,17+/m1/s1 SIPZPOSXKDFDJR-ASINEMROSA-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@@H](O)CC2)C NPC297531 Mulberrofuran D 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL517247 5467256 446.25 -2.398 5.106 7.986 4.0 3.0 73.83 8.0 3.0 InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+ WCJPAQJEARHLGS-KEBDBYFISA-N C/C(=C\Cc1c(O)ccc2c1oc(c2)c1cc(O)cc(c1CC=C(C)C)O)/CCC=C(C)C NPC29771 Dimethylacrylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate CHEMBL267024 479499 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-/m1/s1 BATBOVZTQBLKIL-QGZVFWFLSA-N CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)C=C(C)C)C NPC298093 Rotenone n.a. CHEMBL429023 6758 394.14 -6.008 3.457 4.401 6.0 0.0 63.22 3.0 5.0 InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 JUVIOZPCNVVQFO-HBGVWJBISA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C NPC29821 Inuchinenolide C [(3aS,5S,5aS,8aR,9S,9aS)-8-acetyloxy-9-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate CHEMBL411908 44457222 366.17 -2.6 1.726 1.498 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(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+/m0/s1 QFJNAUKGMNMIGV-YRBNLPDFSA-N C[C@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@]2(C)C(CC([C@@H]12)OC(=O)C)OC(=O)C)O NPC298257 [(2R,3R,4R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-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-(3,4-Dihydroxyphenyl)Prop-2-Enoate [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL510539 5281771 786.26 -2.034 -0.381 -0.479 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-ISAKITKMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC29830 Eriodictyol-7-O-Glucoside (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL509624 13254473 450.12 -4.235 0.078 0.353 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+/m0/s1 RAFHNDRXYHOLSH-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC298320 1,3-Dihydroxy-10-Methylacridin-9-One 1,3-dihydroxy-10-methylacridin-9-one CHEMBL1288777 5282066 241.07 -3.593 2.206 2.147 4.0 2.0 62.46 0.0 3.0 InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3 GDALETGZDYOOGB-UHFFFAOYSA-N Oc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1 NPC298449 Noraristolodione n.a. CHEMBL390369 10108434 293.07 -6.708 2.794 3.417 5.0 2.0 75.63 1.0 4.0 InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21) FPIKZASYTJSPJN-UHFFFAOYSA-N COc1c(cc2c3c(cc4ccccc4c13)NC(=O)C2=O)O NPC298697 NHELFTYSELEEFD-OBGFQOFLSA-N n.a. n.a. n.a. 586.28 -3.759 2.31 3.808 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-OBGFQOFLSA-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 NPC298757 2-Methoxy-5-(3,4,5-Trimethoxyphenethyl)Phenol 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol CHEMBL10557 356759 318.15 -3.707 3.339 2.821 5.0 1.0 57.15 7.0 2.0 InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 UXDFUVFNIAJEGM-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)OC)cc(c1OC)OC NPC298783 WUKLZVMMOYZVQR-MVELXVHSSA-N n.a. CHEMBL471686 44573472 590.27 -3.499 1.417 2.723 11.0 4.0 165.12 4.0 7.0 InChI=1S/C31H42O11/c1-15-8-24(40-16(2)33)31(37)27(39-15)41-22-10-18-4-5-20-19(29(18,14-32)12-23(22)42-31)6-7-28(3)26(17-9-25(35)38-13-17)21(34)11-30(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 WUKLZVMMOYZVQR-MVELXVHSSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)O[C@@H](C[C@@H]4OC(=O)C)C NPC298796 Citropten 5,7-dimethoxychromen-2-one CHEMBL481049 2775 206.06 -2.514 1.987 1.908 4.0 0.0 48.67 2.0 2.0 InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 NXJCRELRQHZBQA-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(=O)cc2 NPC29883 Paraben 4-oxoniobenzoate CHEMBL441343 3702506;135 138.03 -1.619 1.331 1.51 3.0 2.0 57.53 1.0 1.0 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N c1cc(ccc1C(=O)O)O NPC2989 Warfarin 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CHEMBL1464 54678486 308.1 -4.624 2.654 2.701 4.0 1.0 67.51 4.0 3.0 InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 PJVWKTKQMONHTI-UHFFFAOYSA-N CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1 NPC299094 Tanshindiol B (6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL3287733 5321620 312.1 -4.28 2.191 2.011 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+/m0/s1 RTKDBIDPGKCZJS-KPZWWZAWSA-N Cc1coc2-c3ccc4c(CC[C@@H]([C@]4(C)O)O)c3C(=O)C(=O)c12 NPC299134 Benzyl Isothiocyanate isothiocyanatomethylbenzene CHEMBL55285 2346 149.03 -2.904 2.516 3.163 1.0 0.0 12.36 2.0 1.0 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 MDKCFLQDBWCQCV-UHFFFAOYSA-N c1ccc(cc1)CN=C=S NPC29936 MUCMKTPAZLSKTL-UHFFFAOYSA-N n.a. n.a. 94216 216.17 -2.927 1.898 3.46 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) MUCMKTPAZLSKTL-UHFFFAOYSA-N CCCCCCCCCC(CC(=O)O)O NPC299369 Ubidecarenone 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione CHEMBL454801 5281915 862.68 -4.233 8.885 14.295 4.0 2.0 58.92 30.0 1.0 InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ ACTIUHUUMQJHFO-UPTCCGCDSA-N COC1=C(OC)C(=O)C(=C(C1=O)C/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(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C NPC299405 Acetylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate CHEMBL403516 479501 330.11 -3.031 2.569 4.424 6.0 4.0 107.22 4.0 2.0 InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1 WNFXUXZJJKTDOZ-OAHLLOKOSA-N CC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC299568 Cannabidiol 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol CHEMBL190461 644019 314.22 -3.343 4.681 6.834 2.0 2.0 40.46 6.0 2.0 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 QHMBSVQNZZTUGM-ZWKOTPCHSA-N CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C NPC299570 FXXDZYIYSHRRHM-IXUYYVEPSA-N n.a. n.a. n.a. 676.29 -4.963 3.016 4.221 11.0 1.0 159.57 9.0 8.0 InChI=1S/C38H44O11/c1-15(2)8-27(40)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)29(19)30(38)28(31(41)32(36)42)16(3)33(43)46-7/h8,18,21,23-26,30,32,42,45H,9-14H2,1-7H3/b28-16-/t18-,21-,23-,24+,25-,26+,30+,32+,35+,36+,37+,38+/m1/s1 FXXDZYIYSHRRHM-IXUYYVEPSA-N CC(=CC(=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]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)C NPC299590 Triptolide n.a. CHEMBL463763 107985 360.16 -4.541 2.381 3.038 6.0 2.0 91.19 1.0 7.0 InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 DFBIRQPKNDILPW-CIVMWXNOSA-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 NPC299741 AEAIWNGAMDGGNB-UHFFFAOYSA-N n.a. n.a. 15818598 352.13 -3.69 3.851 5.148 5.0 2.0 72.06 3.0 4.0 InChI=1S/C21H20O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,22-23H,6,10H2,1-3H3 AEAIWNGAMDGGNB-UHFFFAOYSA-N CC(=CCc1c(cc2c(-c3c(CO2)c2ccc(cc2o3)O)c1OC)O)C NPC29989 Platyphyllenone (E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one CHEMBL330645 23786382 296.14 -3.412 3.297 3.206 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/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+ GIKJADRKBZHVCY-DUXPYHPUSA-N C(/C=C/C(=O)CCc1ccc(cc1)O)Cc1ccc(cc1)O NPC299948 BKRIPHYESIGPJC-FACDIJBUSA-N n.a. CHEMBL225923 14314549 460.39 -4.008 4.875 5.864 3.0 3.0 60.69 5.0 5.0 InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,27-,28+,29-,30+/m1/s1 BKRIPHYESIGPJC-FACDIJBUSA-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@@H](C(O)(C)C)O NPC300017 Tyrosol 4-(2-hydroxyethyl)phenol CHEMBL53566 10393 138.07 -0.207 0.948 0.777 2.0 2.0 40.46 2.0 1.0 InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 YCCILVSKPBXVIP-UHFFFAOYSA-N OCCc1ccc(cc1)O NPC300051 Xerophilusin F n.a. CHEMBL401393 44445779 404.18 -3.928 0.747 1.491 7.0 3.0 121.13 2.0 5.0 InChI=1S/C22H28O7/c1-9-11-8-12(29-10(2)23)13-20-7-5-6-19(3,4)14(20)17(26)22(28,18(20)27)21(13,15(9)24)16(11)25/h11-14,16,18,25,27-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,18-,20+,21-,22-/m0/s1 MOEKVDYJSLTUSU-PYEDPNNMSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@]14CCCC([C@H]1C(=O)[C@@]3([C@H]4O)O)(C)C)[C@@H]2O NPC300059 Taurine 2-azaniumylethanesulfonate CHEMBL239243 4068592;1123 125.01 -0.145 -2.307 -2.593 4.0 3.0 80.39 2.0 0.0 InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(=O)(=O)O NPC30009 4'-Demethyldeoxypodophyllotoxin (5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL89905 160705 384.12 -4.36 2.738 2.862 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-/m0/s1 RFDMNXDDRXVJTM-RQUSPXKASA-N COc1cc(cc(c1O)OC)[C@@H]1c2cc3c(cc2C[C@H]2COC(=O)[C@H]12)OCO3 NPC300312 Secotanapartholide B (4S,5S)-5-[(1S,2S)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one CHEMBL513501 10265551 278.12 -2.001 0.453 0.727 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-NHULGOKLSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@]1(C)O NPC300326 Sinapinate (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid CHEMBL109341 637775 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)/b4-3+ PCMORTLOPMLEFB-ONEGZZNKSA-N COc1cc(/C=C/C(=O)O)cc(c1O)OC NPC300557 Gracillin n.a. CHEMBL500045 159861 884.48 -3.492 2.272 2.315 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(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)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 YQEMAEKYNNOCBY-IEMDQPGHSA-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](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 NPC300596 Indirubin (3Z)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one CHEMBL1276127 5318433 262.07 -4.653 2.731 3.03 4.0 2.0 65.45 1.0 4.0 InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- CRDNMYFJWFXOCH-YPKPFQOOSA-N O=C1/C(=C\2/C(=Nc3c2cccc3)O)/Nc2c1cccc2 NPC300603 Vitrofolal E 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde CHEMBL486412 10947295 324.1 -4.365 3.048 3.402 5.0 2.0 75.99 4.0 3.0 InChI=1S/C19H16O5/c1-23-18-7-12(3-4-16(18)21)14-6-11(10-20)5-13-8-19(24-2)17(22)9-15(13)14/h3-10,21-22H,1-2H3 ASJBFNXTDMUMBC-UHFFFAOYSA-N O=Cc1cc2cc(OC)c(cc2c(c1)c1ccc(c(c1)OC)O)O NPC300776 (3S,4S)-4-[(3,4-Dimethoxyphenyl)Methyl]-3-[(4-Hydroxy-3-Methoxyphenyl)Methyl]Oxolan-2-One (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one CHEMBL369142 28125531 372.16 -4.205 3.327 2.985 6.0 1.0 74.22 7.0 3.0 InChI=1S/C21H24O6/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/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m1/s1 NQWVSMVXKMHKTF-CVEARBPZSA-N COc1ccc(C[C@@H]2COC(=O)[C@H]2Cc2ccc(c(c2)OC)O)cc1OC NPC300845 Gallocatechin Gallate [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL264938 199472 458.08 -3.89 0.75 1.852 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+/m1/s1 WMBWREPUVVBILR-NQIIRXRSSA-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 NPC300943 5,6,3'-Trihydroxy-3,7,4'-Trimethoxyflavone 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one CHEMBL1085428 442621 360.08 -3.877 2.218 2.52 8.0 3.0 118.59 4.0 3.0 InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 UQBUUCDVKDSHCE-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O NPC300984 Lobaric Acid 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid CHEMBL551842 73157 456.18 -3.73 3.862 6.386 8.0 2.0 119.36 10.0 3.0 InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29) JHEWMLHQNRHTQX-UHFFFAOYSA-N CCCCCc1c2Oc3cc(OC)cc(c3C(=O)Oc2cc(c1C(=O)O)O)C(=O)CCCC NPC30102 Artesunate n.a. CHEMBL361497 6917864 384.18 -4.001 1.862 3.183 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-AHIGJZGOSA-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 NPC30126 2,5-Imino-1,2,5-Trideoxy-L-Glucitol (2S,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol CHEMBL502230 12085983 147.09 0.493 -0.965 -1.723 4.0 4.0 72.72 1.0 1.0 InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6+/m1/s1 YRBKDBZXOAEMOT-VANKVMQKSA-N C[C@@H]1[C@@H]([C@H]([C@H](CO)N1)O)O NPC301585 Myristic Acid tetradecanoic acid CHEMBL111077 11005 228.21 -4.378 3.023 5.82 2.0 1.0 37.3 12.0 0.0 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)O NPC301696 Octanoic Acid octanoic acid CHEMBL324846 379 144.12 -2.334 1.68 2.85 2.0 1.0 37.3 6.0 0.0 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(=O)O NPC301874 Benzene-1,4-Diamine benzene-1,4-diamine CHEMBL403741 7814 108.07 0.11 -0.271 -0.123 2.0 4.0 52.04 0.0 1.0 InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 CBCKQZAAMUWICA-UHFFFAOYSA-N Nc1ccc(cc1)N NPC302001 FCEXWTOTHXCQCQ-UHFFFAOYSA-N n.a. CHEMBL3114674 5317235 377.13 -7.45 3.569 4.915 6.0 0.0 49.39 2.0 6.0 InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3 FCEXWTOTHXCQCQ-UHFFFAOYSA-N CCOC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 NPC302041 XZEUYTKSAYNYPK-WXPWFURYSA-N n.a. CHEMBL441883 14524546 412.37 -6.688 5.793 8.125 1.0 1.0 20.23 4.0 5.0 InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 XZEUYTKSAYNYPK-WXPWFURYSA-N CC(=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)O)C NPC302159 2-Picolinic Acid pyridine-2-carboxylic acid CHEMBL72628 1018 123.03 0.222 -0.181 0.147 3.0 1.0 50.19 1.0 1.0 InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N OC(=O)c1ccccn1 NPC302188 Gabapentin 2-[1-(aminomethyl)cyclohexyl]acetic acid CHEMBL940 3446;6919078 171.13 -0.623 -0.153 -1.679 3.0 3.0 63.32 3.0 1.0 InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) UGJMXCAKCUNAIE-UHFFFAOYSA-N NCC1(CCCCC1)CC(=O)O NPC302191 Lecanindole D n.a. CHEMBL1076438 44605900 353.24 -4.499 3.201 3.865 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+/m0/s1 QJRNEHJGTLWRJJ-BVYMYZFFSA-N CC1(C)[C@@H](CC[C@]2(C)[C@]3(C)[C@@H](CC[C@@]12O)Cc1c2ccccc2[nH]c31)O NPC302310 Dihydrooenanthotoxin (8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,14-diol CHEMBL570308 44138864 260.18 -4.158 2.223 2.795 2.0 2.0 40.46 8.0 0.0 InChI=1S/C17H24O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,17-19H,2,11-16H2,1H3/b6-4+,10-8+/t17-/m1/s1 SZYKBBPFQKNSPD-NNRSTCLESA-N CCC[C@H](CC/C=C/C=C/C#CC#CCCCO)O NPC302408 5,6,7,3',4',5'-Hexamethoxyflavone 5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one CHEMBL370963 185670 402.13 -4.045 2.709 2.939 8.0 0.0 85.59 7.0 3.0 InChI=1S/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3 DYDFNKUHYXHWFM-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC NPC302426 Dehydroleucodin (3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione CHEMBL441260 73440 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-BPNCWPANSA-N CC1=C2C(=O)C=C(C)[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 NPC302449 UAIXRPCCYXNJMQ-RZIPZOSSSA-N n.a. CHEMBL1200401 3033050;45265653 467.3 -4.523 3.987 5.102 5.0 2.0 62.16 5.0 8.0 InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1 UAIXRPCCYXNJMQ-RZIPZOSSSA-N CC(C)(C)[C@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)O)OC)O.Cl NPC302527 WSVWKHTVFGTTKJ-AWEZNQCLSA-N n.a. CHEMBL179440 197001 339.15 -3.71 2.968 3.135 5.0 0.0 40.16 2.0 5.0 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/p+1/t14-/m0/s1 WSVWKHTVFGTTKJ-AWEZNQCLSA-N C[NH+]1CCc2cc(c(c3-c4cc5c(cc4C[C@H]1c23)OCO5)OC)OC NPC302807 Fdm E (8R)-5',8',9,9',10'-pentahydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,3'-anthracene]-1,1',2',4'-tetrone CHEMBL255899 44448279 569.13 -3.388 2.424 5.025 11.0 6.0 194.45 3.0 6.0 InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1 CBYHZVAGTILQJR-GSIWLMKGSA-N C/C=C/C=C/c1cc2cc3CC[C@@]4(c3c(c2c(n1)O)O)C(=O)c1c(c(c2c(cc(c(c2c1O)O)OC)O)O)C(=O)C4=O NPC302857 Chlorogenic Acid (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid CHEMBL284616 1794427 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-JUHZACGLSA-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 NPC302950 Hesperetin (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL399121 72281 302.08 -4.14 2.582 2.493 6.0 3.0 96.22 2.0 3.0 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 AIONOLUJZLIMTK-AWEZNQCLSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC303197 RIDRQWKYWXHAOD-UHFFFAOYSA-N n.a. n.a. 10383349 432.13 -1.125 -0.564 -0.517 12.0 6.0 192.44 7.0 3.0 InChI=1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3 RIDRQWKYWXHAOD-UHFFFAOYSA-N CC1(C)C=Cc2c(ccc(c3coc4cc(cc(c4c3=O)O)O)c2O1)O NPC303264 Salicyladehyde 2-hydroxybenzaldehyde CHEMBL108925 6998 122.04 -1.474 1.257 1.665 2.0 1.0 37.3 1.0 1.0 InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H SMQUZDBALVYZAC-UHFFFAOYSA-N O=Cc1ccccc1O NPC303485 Podocarpusflavone A 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL220745 5320644 552.11 -4.444 2.437 6.332 10.0 5.0 170.8 4.0 6.0 InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3 RBTRUVNXLDXHBJ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC303581 XPOJSWHIKCNLEQ-UHFFFAOYSA-N n.a. CHEMBL1339015 72616 369.16 -4.125 2.774 2.86 6.0 0.0 57.23 2.0 4.0 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 XPOJSWHIKCNLEQ-UHFFFAOYSA-N COc1cc2C(=O)Cc3ccc4c(c3CN(CCc2cc1OC)C)OCO4 NPC303633 Cudraflavone C 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL485777 5319924 422.17 -2.763 3.295 6.263 6.0 4.0 111.13 5.0 3.0 InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-7,10-12,26-29H,8-9H2,1-4H3 MUUDYSFWQUSAOO-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)c1ccc(cc1O)O)C NPC303644 Prunetin 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one CHEMBL491174 5281804 284.07 -3.497 2.775 3.14 5.0 2.0 79.9 2.0 3.0 InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 KQMVAGISDHMXJJ-UHFFFAOYSA-N COc1cc(c2c(c1)occ(c1ccc(cc1)O)c2=O)O NPC303653 BMVJFNLJSZHNNS-ZXRHVTAXSA-N n.a. CHEMBL1173297 5281430 374.14 -2.74 1.17 1.319 7.0 1.0 99.13 4.0 3.0 InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1 BMVJFNLJSZHNNS-ZXRHVTAXSA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C NPC303672 Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide (2E,4E,8Z)-N-(2-methylpropyl)tetradeca-2,4,8-trienamide CHEMBL2442641 73355665 277.24 -3.574 4.306 4.017 2.0 1.0 29.1 12.0 0.0 InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+ RVYUTDKHUFWTFC-RFYAXJIXSA-N CCCCC/C=C\CC/C=C/C=C/C(=NCC(C)C)O NPC303777 YNKJSQIXVXWFBK-SLGDLKFASA-N n.a. CHEMBL3121589 76310822 488.35 -4.049 3.201 4.03 5.0 3.0 86.99 2.0 5.0 InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1 YNKJSQIXVXWFBK-SLGDLKFASA-N O[C@H]1CC2=C3[C@H](C)C[C@H](O[C@H]3C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@H](C(O)(C)C)O NPC303798 Beta-Homofuconojirimycin (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methylpiperidine-3,4,5-triol CHEMBL87474 469851 177.1 -0.161 -1.824 -1.571 5.0 5.0 92.95 1.0 1.0 InChI=1S/C7H15NO4/c1-3-5(10)7(12)6(11)4(2-9)8-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1 ZEWFPWKROPWRKE-CQOGJGKDSA-N C[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)N1)O)O)O NPC304048 4-O-Demethylmanassantin B 4-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol CHEMBL445601 10055535 702.3 -5.899 4.563 6.426 11.0 3.0 134.53 13.0 6.0 InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-32(35(19-28)46-7)50-24(4)38(43)26-9-13-30-36(17-26)48-20-47-30)51-39(21)27-10-14-31(34(18-27)45-6)49-23(3)37(42)25-8-12-29(41)33(16-25)44-5/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1 WQSGIPAMJXWYGZ-NPIUFYBCSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C NPC304074 Anabaenopeptin G (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid CHEMBL452077 21575382 929.49 -3.814 3.515 4.01 18.0 10.0 279.32 17.0 4.0 InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-37(52-49(67)53-39(48(65)66)28-33-15-23-36(59)24-16-33)43(60)54-42(30(4)7-2)46(63)51-38(25-17-31-11-19-34(57)20-12-31)47(64)56(5)40(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,63)(H,54,60)(H,55,61)(H,65,66)(H2,52,53,67)/t29-,30-,37+,38-,39-,40-,41-,42-/m0/s1 HXYYQLNMRLHXGK-KORPHNGVSA-N CC[C@H](C)[C@H]1C(=NCCCC[C@H](C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CCc2ccc(cc2)O)C(=O)N(C)[C@@H](CCc2ccc(cc2)O)C(=N1)O)O)O)N=C(N[C@@H](Cc1ccc(cc1)O)C(=O)O)O)O NPC304260 3Beta-O-(Beta-D-Diginosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-2-(22)-Enolide [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CHEMBL229258 12304185 576.33 -4.626 3.635 4.228 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+/m1/s1 JLPDBLFIVFSOCC-FZAFETKTSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C NPC30443 BLUAFEHZUWYNDE-NNWCWBAJSA-N n.a. CHEMBL269671 68827 282.15 -4.774 2.785 3.276 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-NNWCWBAJSA-N C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4 NPC304443 Isobergaptene 5-methoxyfuro[2,3-h]chromen-2-one CHEMBL141690 68082 216.04 -3.681 2.483 2.197 4.0 0.0 52.58 1.0 3.0 InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 AJSPSRWWZBBIOR-UHFFFAOYSA-N COc1cc2c(cco2)c2c1ccc(=O)o2 NPC304638 Ethyl P-Coumarate ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL2074640 676946 192.08 -2.017 2.904 2.695 3.0 1.0 46.53 4.0 1.0 InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+ ZOQCEVXVQCPESC-VMPITWQZSA-N CCOC(=O)/C=C/c1ccc(cc1)O NPC304839 (-)-Moracin O 5-[(6R)-6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol CHEMBL1795432 42604718 326.12 -3.645 3.058 4.242 5.0 3.0 83.06 2.0 4.0 InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1 HMTMYIWMPJSCAZ-GOSISDBHSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)O[C@H](C1)C(O)(C)C NPC304954 Sid26657808 (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one CHEMBL446827 16376440 284.07 -3.551 2.608 2.608 5.0 2.0 75.99 2.0 3.0 InChI=1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7- HPSPCMSCDNHZJM-CHHVJCJISA-N COc1cc(ccc1O)/C=C/1\Oc2c(C1=O)ccc(c2)O NPC305016 Limonin n.a. CHEMBL517449 179651 470.19 -4.988 1.612 2.489 8.0 0.0 104.57 1.0 7.0 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 KBDSLGBFQAGHBE-MSGMIQHVSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C NPC30506 Dihydroresveratrol 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol CHEMBL111234 185914 230.09 -2.553 3.048 2.629 3.0 3.0 60.69 3.0 2.0 InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 HITJFUSPLYBJPE-UHFFFAOYSA-N Oc1ccc(cc1)CCc1cc(O)cc(c1)O NPC305518 Xanthoxylin 1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone CHEMBL450288 66654 196.07 -2.022 1.711 1.868 4.0 1.0 55.76 3.0 1.0 InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 FBUBVLUPUDBFME-UHFFFAOYSA-N CC(=O)c1c(cc(cc1OC)OC)O NPC305574 RUXOGPGQKCWGOH-HBUONDEYSA-N n.a. n.a. 101650325 550.31 -3.781 2.861 2.943 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-HBUONDEYSA-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=CC(=O)OC2)C1)O)OC)O NPC305663 Quercetin 3,7-Dimethyl Ether 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one CHEMBL485677 148856 346.07 -3.694 1.867 2.219 8.0 4.0 129.59 3.0 3.0 InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 WGWGXVOAFMLMJZ-UHFFFAOYSA-N COc1cc2c(c(c1O)O)c(=O)c(c(c1ccc(c(c1)O)O)o2)OC NPC30583 Platanic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL80460 64980 458.34 -4.169 4.849 4.554 4.0 2.0 74.6 2.0 5.0 InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1 RVMPLOSJMIQORE-FUAAEJBOSA-N CC(=O)[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)O)C(=O)O NPC305847 RMRJXGBAOAMLHD-IHFGGWKQSA-N n.a. CHEMBL560511 644073 467.3 -4.523 3.987 5.102 5.0 2.0 62.16 5.0 8.0 InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 RMRJXGBAOAMLHD-IHFGGWKQSA-N CC(C)(C)[C@](C)([C@H]1C[C@]23CC[C@@]1([C@H]1[C@]43CCN(CC3CC3)[C@@H]2Cc2ccc(c(c42)O1)O)OC)O NPC305912 Bis(2-Ethylhexyl) Phthalate bis(2-ethylhexyl) benzene-1,2-dicarboxylate CHEMBL1242017 8343 390.28 -5.291 5.716 7.337 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 BJQHLKABXJIVAM-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC NPC306001 BEHTXUBGUDGCNQ-QJUJXNPASA-N n.a. CHEMBL1479301 24791028 847.38 -3.594 1.805 3.943 15.0 4.0 221.29 18.0 6.0 InChI=1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9,12,21-24H2,1-7H3,(H,47,51)/t30-,31-,32+,35-,36+,37+,38?,40-,44+,45-,46+/m0/s1 BEHTXUBGUDGCNQ-QJUJXNPASA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O NPC306195 Bisabolol (2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol CHEMBL1561544 6097621 222.2 -3.957 3.854 5.511 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-/m0/s1 RGZSQWQPBWRIAQ-LOACHALJSA-N CC(=CCC[C@@](C)(C1CC=C(C)CC1)O)C NPC306238 (2S)-2-Acetamido-3-Sulfanylpropanoic Acid (2S)-2-acetamido-3-sulfanylpropanoic acid CHEMBL507900 94364 163.03 -0.688 -0.913 -0.402 4.0 2.0 66.4 4.0 0.0 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1 PWKSKIMOESPYIA-SCSAIBSYSA-N CC(=N[C@H](CS)C(=O)O)O NPC306277 Pentane-1,5-Diamine pentane-1,5-diamine CHEMBL119296 273 102.12 1.114 -1.667 -0.311 2.0 4.0 52.04 4.0 0.0 InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN NPC306462 Duvoglustat (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol CHEMBL307429 29435 163.08 -0.086 -2.144 -2.127 5.0 5.0 92.95 1.0 1.0 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 LXBIFEVIBLOUGU-JGWLITMVSA-N OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O NPC306555 Menisperine 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-11-ol CHEMBL175775 30358 356.19 0.409 3.738 0.497 5.0 1.0 47.92 3.0 4.0 InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1 XQINTCORIZHGFD-UHFFFAOYSA-O C[N+]1(C)CCc2cc(c(c3-c4c(ccc(c4O)OC)CC1c23)OC)OC NPC306727 Physordin (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol CHEMBL1173546 46873722 322.25 -3.69 2.58 2.305 3.0 3.0 60.69 4.0 2.0 InChI=1S/C20H34O3/c1-13(7-10-21)16(22)11-15-14(2)17(23)12-18-19(3,4)8-6-9-20(15,18)5/h7,15-18,21-23H,2,6,8-12H2,1,3-5H3/b13-7+/t15-,16+,17+,18-,20+/m0/s1 BRBJHQRWXQRMLL-PQGOTGDCSA-N C/C(=C\CO)/[C@@H](C[C@H]1C(=C)[C@@H](C[C@H]2C(C)(C)CCC[C@]12C)O)O NPC306765 Deoxyshikonin 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione CHEMBL486627 98914 272.1 -2.988 3.242 4.727 4.0 4.0 80.92 2.0 2.0 InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 VOMDIEGPEURZJO-UHFFFAOYSA-N CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C NPC30677 Alisol A 24-Acetate [(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate CHEMBL3121587 76336194 532.38 -4.435 3.515 4.235 6.0 3.0 104.06 7.0 4.0 InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 WXHUQVMHWUQNTG-JSWHPQHOSA-N CC(=O)O[C@@H](C(O)(C)C)[C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O NPC306788 Lanceolatin B 2-phenylfuro[2,3-h]chromen-4-one CHEMBL224157 10978265 262.06 -6.172 3.167 4.368 3.0 0.0 43.35 1.0 4.0 InChI=1S/C17H10O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-10H NQNOTBRHBRJKKH-UHFFFAOYSA-N O=c1cc(oc2c1ccc1c2cco1)c1ccccc1 NPC306804 Nostopeptin Bn920 (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide CHEMBL258219 10328447 920.46 -1.964 0.36 0.56 20.0 9.0 300.45 15.0 4.0 InChI=1S/C46H64N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-16,24-26,31-35,37-39,56,58H,17-23H2,1-7H3,(H2,47,57)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,52,59)/t26-,31+,32+,33+,34+,35+,37-,38+,39+/m1/s1 GSMBUVTZXAPMMN-QPFVWYQWSA-N CC(C)C[C@H]1C(=N[C@H]2CC[C@H](N([C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccc(cc3)O)C(=N[C@@H](C(C)C)C(=O)O[C@H](C)[C@@H](C(=N1)O)N=C([C@H](CCC(=N)O)N=C(C)O)O)O)C2=O)O)O NPC306843 Boldine (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol CHEMBL388342 10154 327.15 -1.999 2.76 2.092 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/p+1/t13-/m0/s1 LZJRNLRASBVRRX-ZDUSSCGKSA-N C[NH+]1CCc2cc(c(c3-c4cc(c(cc4C[C@H]1c23)O)OC)OC)O NPC306856 SZAHIEIJJDKFRX-UHFFFAOYSA-N n.a. CHEMBL1699228 327536 374.21 -2.704 0.305 2.413 5.0 0.0 77.51 2.0 3.0 InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)9-8-19(27-13(2)23)21(3,4)17(22)11-16(24)15(10-14)20(12)26/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3 SZAHIEIJJDKFRX-UHFFFAOYSA-N CC(=O)OC1CCC2(C(C1(C)C)CC(O)C1=CC(CCC2=O)C(=C)C1=O)C NPC306902 Roemerine n.a. CHEMBL36654 235224 279.13 -2.789 2.935 3.589 3.0 0.0 21.7 0.0 5.0 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3 JCTYWRARKVGOBK-UHFFFAOYSA-N CN1CCc2cc3c(c4-c5ccccc5CC1c24)OCO3 NPC307063 Friedeline (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-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 CHEMBL485998 91472 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-/m0/s1 OFMXGFHWLZPCFL-SVRPQWSVSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(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 NPC307123 Atenolol 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide CHEMBL24 2249 266.16 -1.137 0.072 0.282 5.0 4.0 84.58 8.0 1.0 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N OC(COc1ccc(cc1)CC(=N)O)CNC(C)C NPC307174 Ramentaceone 5-hydroxy-7-methylnaphthalene-1,4-dione CHEMBL430853 26905 188.05 -3.339 2.004 2.463 3.0 1.0 54.37 0.0 2.0 InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3 OZUSCVSONBBWOR-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C=CC2=O NPC307176 Progesterone (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL103 5994 314.22 -3.841 3.654 3.802 2.0 0.0 34.14 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/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 RJKFOVLPORLFTN-LEKSSAKUSA-N CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C NPC307235 2-Ethylphenol 2-ethylphenol CHEMBL321029 6997 122.07 -1.36 2.436 2.473 1.0 1.0 20.23 1.0 1.0 InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 IXQGCWUGDFDQMF-UHFFFAOYSA-N CCc1ccccc1O NPC307963 Melatonin N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide CHEMBL45 896 232.12 -1.995 1.462 1.346 4.0 2.0 54.12 5.0 2.0 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N COc1ccc2c(c1)c(CCN=C(O)C)c[nH]2 NPC308096 Physordinose B [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1171816 46872009 636.41 -4.251 3.278 4.274 12.0 5.0 173.6 23.0 2.0 InChI=1S/C32H60O12/c1-6-7-8-9-10-11-12-13-14-15-25(36)42-29-28(39-18-21(2)3)26(37)23(16-33)41-31(29)44-32(20-35)30(40-19-22(4)5)27(38)24(17-34)43-32/h21-24,26-31,33-35,37-38H,6-20H2,1-5H3/t23-,24-,26-,27-,28+,29-,30+,31-,32+/m1/s1 LDHCLCWQACPBNN-LPNXLYBNSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)OCC(C)C)O)OCC(C)C NPC308156 2-Acetoxy-3-Deacetoxycaesaldekarine [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL458028 44583993 414.2 -4.957 3.088 4.078 6.0 1.0 85.97 4.0 4.0 InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)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+/m0/s1 FETPRYGDJQBBEF-HIGZBPRKSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C NPC308191 DOSPRDHNGNPKKJ-BYPUAWAASA-N n.a. CHEMBL2430127 56841025 586.42 -5.022 4.968 8.604 6.0 3.0 104.06 17.0 4.0 InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35+,36+/m1/s1 DOSPRDHNGNPKKJ-BYPUAWAASA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[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 NPC308262 [6-[6-[6-[[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-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-4-Yl] Acetate [6-[6-[6-[[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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate CHEMBL110309 3879 984.49 -3.038 1.813 0.816 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 JAYAGJDXJIDEKI-UHFFFAOYSA-N CC1C(C(CC(O1)OC1CCC2(C)C(CCC3C2CC(C2(C)C(CCC32O)C2=CC(=O)OC2)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 NPC308267 GPTFURBXHJWNHR-UHFFFAOYSA-N n.a. CHEMBL453019 4970 353.13 -4.683 2.586 3.188 6.0 0.0 57.23 0.0 5.0 InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 GPTFURBXHJWNHR-UHFFFAOYSA-N CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)c1OCOc1cc2 NPC308301 Bis(2-Ethylhexyl) Hexanedioate bis(2-ethylhexyl) hexanedioate CHEMBL1414950 7641 370.31 -5.581 5.451 6.701 4.0 0.0 52.6 19.0 0.0 InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 SAOKZLXYCUGLFA-UHFFFAOYSA-N CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC NPC308799 Shikonofuran E [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbut-2-enoate CHEMBL1944654 5321290 356.16 -3.833 3.785 5.312 5.0 2.0 79.9 7.0 2.0 InChI=1S/C21H24O5/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/h5-7,9-12,19,22-23H,8H2,1-4H3 MIIXCJKPPPUPOJ-UHFFFAOYSA-N CC(=CCC(c1cc(c2cc(ccc2O)O)oc1)OC(=O)C=C(C)C)C NPC308885 Zucapsaicin (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide CHEMBL313971 1548942 305.2 -3.325 3.189 2.699 4.0 2.0 58.56 10.0 1.0 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- YKPUWZUDDOIDPM-VURMDHGXSA-N CC(C)/C=C\CCCCC(=NCc1ccc(c(c1)OC)O)O NPC308976 (+)-3,4,3',4'-Tetrahydroxy-9,7'alpha-Epoxylignano-7 Alpha,9'-Lactone (3S,3aS,6S,6aR)-3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one CHEMBL227135 16681478 344.09 -3.425 1.508 1.654 7.0 4.0 116.45 2.0 4.0 InChI=1S/C18H16O7/c19-11-3-1-8(5-13(11)21)16-10-7-24-17(15(10)18(23)25-16)9-2-4-12(20)14(22)6-9/h1-6,10,15-17,19-22H,7H2/t10-,15-,16+,17+/m0/s1 DFZNKMAEHVZMHR-YQMWTZAJSA-N c1cc(c(cc1[C@@H]1[C@H]2CO[C@H](c3ccc(c(c3)O)O)[C@H]2C(=O)O1)O)O NPC309056 (1R,10S)-10-Hydroxy-1,6-Dimethyl-10-(2-Oxopropyl)-1,2-Dihydronaphtho[1,2-G][1]Benzofuran-11-One (1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one CHEMBL2261306 3083514 336.14 -4.888 3.099 3.537 4.0 1.0 63.6 2.0 4.0 InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21-/m0/s1 WQYKPUPMMFGHQW-QKVFXAPYSA-N CC(=O)C[C@@]1(O)C(=O)C2=C(c3c1c1cccc(c1cc3)C)OC[C@@H]2C NPC30911 Monocrotaline n.a. CHEMBL521035 9415 325.15 -1.96 0.907 0.36 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-XFGHUUIASA-N O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O NPC309367 Thiram dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate CHEMBL120563 5455 239.99 -3.716 1.959 1.187 2.0 0.0 6.48 5.0 0.0 InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 KUAZQDVKQLNFPE-UHFFFAOYSA-N CN(C)C(=S)SSC(=S)N(C)C NPC309991 Gnidimacrin n.a. CHEMBL501600 44575159 774.36 -3.315 4.087 6.479 12.0 4.0 173.74 9.0 9.0 InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40+,41+,42-,43-,44?/m1/s1 SSXCVTWCXHGTLK-HPSSUOODSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@H](C)CCCCCC[C@H]5O)C)[C@@H](C[C@]3(O4)C(=C)C)COC(=O)c1ccccc1 NPC310220 Meglutol 3-hydroxy-3-methylpentanedioic acid CHEMBL50444 1662 162.05 0.429 -0.761 -0.66 5.0 3.0 94.83 4.0 0.0 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) NPOAOTPXWNWTSH-UHFFFAOYSA-N CC(CC(=O)O)(CC(=O)O)O NPC310259 Pentamethylquercetin 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one CHEMBL19032 97332 372.12 -4.712 3.035 3.276 7.0 0.0 76.36 6.0 3.0 InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3 ALGDHWVALRSLBT-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC NPC31034 Pedunculagin n.a. CHEMBL506204 442688 784.08 -3.313 0.682 1.497 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-ZITZVVOASA-N OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O NPC310341 Thevefolin 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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 CHEMBL1078503 44537896 534.32 -4.35 3.594 3.937 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-WEFSHINVSA-N CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@H](C2)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]1O)C NPC310370 Glycycoumarin 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one CHEMBL1223642 5317756 368.13 -3.351 3.353 4.538 6.0 3.0 100.13 4.0 3.0 InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 NZYSZZDSYIBYLC-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc2c1cc(c(=O)o2)c1ccc(cc1O)O NPC310399 Rocagloic Acid (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid CHEMBL518601 10322821 478.16 -4.078 3.036 3.349 8.0 3.0 114.68 6.0 5.0 InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1 HLORMQRMDNZHJH-PXIJUOARSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)O)c(OC)cc(c3)OC NPC311219 Aspirin 2-acetyloxybenzoic acid CHEMBL25 2244 180.04 -1.65 0.529 1.237 4.0 1.0 63.6 3.0 1.0 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)Oc1ccccc1C(=O)O NPC311612 Cucurbitacin D (2S,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-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CHEMBL493646 5281318 516.31 -4.255 1.438 2.255 7.0 4.0 132.13 4.0 4.0 InChI=1S/C30H44O7/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/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 SRPHMISUTWFFKJ-QJNWWGCFSA-N O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C NPC311668 (2R,3R,4R)-2-(Hydroxymethyl)Pyrrolidine-3,4-Diol (2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL80254 451991 133.07 -0.032 -2.043 -1.95 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/p+1/t3-,4-,5-/m1/s1 OQEBIHBLFRADNM-UOWFLXDJSA-N C1[C@H]([C@@H]([C@@H](CO)[NH2+]1)O)O NPC311706 ZOSJMTBTUZXPSR-MGSYXVBGSA-N n.a. n.a. 10652163 682.36 -3.334 1.095 1.609 13.0 8.0 211.9 6.0 7.0 InChI=1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1 ZOSJMTBTUZXPSR-MGSYXVBGSA-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)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC31171 Cytochalasin B n.a. CHEMBL411729 5311281 479.27 -5.051 3.416 3.545 6.0 2.0 92.7 2.0 4.0 InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 GBOGMAARMMDZGR-TYHYBEHESA-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)Cc1ccccc1)C NPC311858 ASVIEXKOXDCZDF-QFIPXVFZSA-N n.a. CHEMBL430750 9886692 390.12 -4.801 1.9 2.529 7.0 0.0 87.49 3.0 5.0 InChI=1S/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3/t22-/m0/s1 ASVIEXKOXDCZDF-QFIPXVFZSA-N CC[C@@]1(c2cc3-c4c(cc5ccccc5n4)Cn3c(=O)c2COC1=O)OC(=O)C NPC311936 Piperolactam A n.a. CHEMBL387864 3081016 265.07 -5.64 2.917 3.928 4.0 2.0 58.56 1.0 4.0 InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19) KBGNBPGXVKPRQI-UHFFFAOYSA-N COc1cc2c3c(cc4ccccc4c3c1O)N=C2O NPC311973 VXPVPAHQYCJDTP-WDYNHAJCSA-N n.a. CHEMBL463946 9938773 608.29 -5.973 4.036 6.172 8.0 1.0 72.86 3.0 8.0 InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 VXPVPAHQYCJDTP-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)O)C NPC312328 Cimicifugenol n.a. CHEMBL226240 44423584 424.37 -6.465 5.326 8.193 1.0 1.0 20.23 4.0 5.0 InChI=1S/C30H48O/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/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29-,30+/m1/s1 QQEBZBZJWRBJTK-LWMHBJGISA-N CC(=CCC[C@@H](C)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]54C[C@@]35CC[C@]12C)O)C NPC31279 Safrole 5-prop-2-enyl-1,3-benzodioxole CHEMBL242273 5144 162.07 -3.525 2.669 2.843 2.0 0.0 18.46 2.0 2.0 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 ZMQAAUBTXCXRIC-UHFFFAOYSA-N C=CCc1ccc2c(c1)OCO2 NPC312800 Gentisic Acid 2,5-dihydroxybenzoic acid CHEMBL1461 3469 154.03 -1.635 2.123 1.636 4.0 3.0 77.76 1.0 1.0 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N c1cc(c(cc1O)C(=O)O)O NPC312826 Tetrahydrobungeanool (2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide CHEMBL452912 5321844 295.25 -3.334 3.645 4.006 3.0 2.0 49.33 13.0 0.0 InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ GJDPGFHVEKFXEZ-SQIWNDBBSA-N CCCCCCCCC/C=C/C=C/C(=NCC(O)(C)C)O NPC312918 VYJUHRAQPIBWNV-GFCCVEGCSA-N n.a. CHEMBL1588263 11957301 311.12 -2.283 2.343 1.902 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-/m1/s1 VYJUHRAQPIBWNV-GFCCVEGCSA-N COc1cc2c(cc1O)C[C@@H]1c3c2c2OCOc2cc3CCN1 NPC31342 HQFURZDOSPYSTB-UHFFFAOYSA-N n.a. n.a. 11465808 482.17 -6.954 3.715 6.339 6.0 4.0 99.38 3.0 6.0 InChI=1S/C30H26O6/c1-35-26-12-19(32)10-17-4-3-16-11-24(33)23(13-22(16)28(17)26)29-21-7-5-15-9-18(31)6-8-20(15)30(21)27(36-2)14-25(29)34/h6,8-14,31-34H,3-5,7H2,1-2H3 HQFURZDOSPYSTB-UHFFFAOYSA-N COc1cc(cc2CCc3cc(c(cc3-c12)c1c2CCc3cc(ccc3-c2c(cc1O)OC)O)O)O NPC313449 Dequalinium 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine CHEMBL333826 2993 454.31 -3.109 3.977 6.066 4.0 2.0 57.56 11.0 4.0 InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2 PCSWXVJAIHCTMO-UHFFFAOYSA-P CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C NPC313528 FEBLZLNTKCEFIT-UHFFFAOYSA-N n.a. CHEMBL1599911 3381 452.2 -4.496 2.761 2.735 6.0 2.0 93.06 2.0 5.0 InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3 FEBLZLNTKCEFIT-UHFFFAOYSA-N CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)F)C NPC31354 3Beta-O-(Beta-D-Dignosyl)-14-Hydroxy-5Beta,14Beta-Card-20(22)-Enolide 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CHEMBL229259 44425145 518.32 -4.866 3.962 4.605 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-FNFYTULRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)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]1O)C NPC313673 XOSKJKGKWRIMGV-DGCLKSJQSA-N n.a. CHEMBL1628670 10130594 214.15 -2.682 2.609 2.965 2.0 1.0 15.27 0.0 4.0 InChI=1S/C14H18N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h1,3,5,11,13,15H,2,4,6-9H2/t11-,13-/m1/s1 XOSKJKGKWRIMGV-DGCLKSJQSA-N C1CC2C(C1)N3CCNCC4=C3C2=CC=C4 NPC31385 Cyclolinopeptide F (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone CHEMBL3787695 6398538 1083.49 -3.651 0.829 2.838 19.0 8.0 296.39 15.0 6.0 InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1 OPPHXUQOVAMNAS-AEEQZTKLSA-N CC(C)C[C@H]1C(=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(=N[C@@H](C(C)C)C(=N[C@@H](CCS(=O)C)C(=N1)O)O)O)O)O)O)O NPC313921 NLUGUZJQJYVUHS-UHFFFAOYSA-N n.a. CHEMBL1733059 104830 502.22 -2.989 1.231 2.594 9.0 1.0 120.89 0.0 5.0 InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3 NLUGUZJQJYVUHS-UHFFFAOYSA-N O=C1C=CC=CC(=O)OCCC(C(C(=O)OCC23C4(C(O1)CC(C14CO1)OC3C=C(CC2)C)C)O)C NPC313981 Baclofen 4-amino-3-(4-chlorophenyl)butanoic acid CHEMBL701 2284 213.06 -1.395 1.02 -0.554 3.0 3.0 63.32 4.0 1.0 InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14) KPYSYYIEGFHWSV-UHFFFAOYSA-N c1cc(ccc1C(CC(=O)O)CN)Cl NPC314192 Solifenacin [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate CHEMBL1734 154059 362.2 -3.907 3.777 4.311 4.0 0.0 32.78 4.0 6.0 InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 FBOUYBDGKBSUES-VXKWHMMOSA-N C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5 NPC314329 Flavanone 2-phenyl-2,3-dihydrochromen-4-one CHEMBL274318 10251 224.08 -4.32 3.11 3.177 2.0 0.0 26.3 1.0 3.0 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 ZONYXWQDUYMKFB-UHFFFAOYSA-N O=C1CC(Oc2c1cccc2)c1ccccc1 NPC314743 Vancomycin n.a. CHEMBL262777 14969 1447.43 -6.453 0.67 1.344 33.0 24.0 558.95 13.0 12.0 InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 MYPYJXKWCTUITO-LYRMYLQWSA-N CC(C)C[C@H](C(=N[C@@H]1[C@@H](c2ccc(c(c2)Cl)Oc2cc3cc(c2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2C[C@@](C)([C@@H]([C@H](C)O2)O)N)Oc2ccc(cc2Cl)[C@H]([C@H]2C(=N[C@@H](c4cc(cc(c4-c4cc(ccc4O)[C@H](C(=N2)O)N=C([C@@H]3N=C([C@H](CC(=N)O)N=C1O)O)O)O)O)C(=O)O)O)O)O)O)NC NPC314940 Oxyquinoline quinolin-8-ol CHEMBL310555 1923 145.05 -2.25 1.626 1.9 2.0 1.0 33.12 0.0 2.0 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N C1=CC2=C(C(=C1)O)N=CC=C2 NPC315257 Spiramide 8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one CHEMBL79834 68186 383.2 -4.37 3.303 3.466 5.0 1.0 44.81 6.0 4.0 InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27) FJUKDAZEABGEIH-UHFFFAOYSA-N Fc1ccc(cc1)OCCCN1CCC2(CC1)C(=NCN2c1ccccc1)O NPC316181 HAWSQZCWOQZXHI-UHFFFAOYSA-N n.a. CHEMBL90124 4330531 364.11 -4.345 1.452 1.742 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 HAWSQZCWOQZXHI-UHFFFAOYSA-N CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O NPC316746 Buchapine 3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)-1H-quinoline-2,4-dione CHEMBL511557 461150 297.17 -5.806 4.342 4.766 3.0 1.0 46.17 4.0 2.0 InChI=1S/C19H23NO2/c1-6-18(4,5)19(12-11-13(2)3)16(21)14-9-7-8-10-15(14)20-17(19)22/h6-11H,1,12H2,2-5H3,(H,20,22) LAXFAGHIJVQGNK-UHFFFAOYSA-N C=CC(C1(CC=C(C)C)C(=Nc2c(C1=O)cccc2)O)(C)C NPC316906 Loperamide 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CHEMBL841 3955 476.22 -4.372 3.9 4.058 4.0 1.0 43.78 8.0 4.0 InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 RDOIQAHITMMDAJ-UHFFFAOYSA-N CN(C)C(=O)C(CCN1CCC(CC1)(c1ccc(cc1)Cl)O)(c1ccccc1)c1ccccc1 NPC317177 Tretinoin (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid CHEMBL38 444795 300.21 -4.546 3.865 5.109 2.0 1.0 37.3 5.0 1.0 InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ SHGAZHPCJJPHSC-YCNIQYBTSA-N C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C NPC317474 Atropine n.a. CHEMBL517712 n.a. 289.17 -2.16 0.86 1.881 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? RKUNBYITZUJHSG-SPUOUPEWSA-N CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 NPC317573 Lippiolide n.a. CHEMBL1641870 50908706 470.34 -5.852 5.074 5.802 4.0 1.0 55.76 1.0 7.0 InChI=1S/C30H46O4/c1-18(2)24-23-19-8-9-21-28(7,27(19,6)13-12-26(23,5)16-22(31)34-24)11-10-20-25(3,4)30(32)15-14-29(20,21)17-33-30/h19-21,23-24,32H,1,8-17H2,2-7H3/t19-,20+,21+,23+,24+,26+,27-,28-,29-,30-/m1/s1 XVOHBMBYVJHVEX-PVXVMCPWSA-N CC(=C)C1C2C3CCC4C(C3(CCC2(CC(=O)O1)C)C)(CCC5C46CCC(C5(C)C)(OC6)O)C NPC317642 1H-Benzimidazol-2-Amine 1H-benzimidazol-2-amine CHEMBL305513 13624 133.06 -1.904 0.542 0.526 3.0 3.0 55.43 0.0 2.0 InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) JWYUFVNJZUSCSM-UHFFFAOYSA-N C1=CC=C2C(=C1)NC(=N2)N NPC317651 (2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyoxane-2-Carboxylic Acid (2S,3S,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid CHEMBL2068684 6602103 194.04 -0.012 -1.742 -2.16 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?/m1/s1 AEMOLEFTQBMNLQ-PKKLWIBTSA-N OC1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O NPC317727 Minocycline n.a. CHEMBL1434 n.a. 457.18 -2.07 0.002 0.54 10.0 4.0 158.31 3.0 4.0 InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 DYKFCLLONBREIL-KVUCHLLUSA-N CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C NPC318173 Danshenxinkun A n.a. CHEMBL390741 n.a. 296.1 -3.492 2.154 3.708 4.0 3.0 77.76 2.0 3.0 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/h3-7,10,19,21H,8H2,1-2H3 MHCXKYJBQMJPRJ-UHFFFAOYSA-N OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2cccc1C)C NPC318591 Propranolol 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CHEMBL27 4946 259.16 -3.301 3.143 3.242 3.0 2.0 41.49 6.0 2.0 InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N OC(COc1cccc2c1cccc2)CNC(C)C NPC31883 CGRJYAVKQSSIMG-NHBJQBHHSA-N n.a. n.a. 86297111 558.39 -4.152 5.239 7.681 6.0 3.0 104.06 15.0 4.0 InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(35)40-21-24-19-25-28-26(32(28,4)5)18-23(3)33(31(25)38)20-22(2)29(36)34(33,39)30(24)37/h19-20,23,25-26,28-30,36-37,39H,6-18,21H2,1-5H3/t23-,25+,26-,28+,29+,30-,33+,34-/m1/s1 CGRJYAVKQSSIMG-NHBJQBHHSA-N CCCCCCCCCCCCCC(=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 NPC318935 Pyridine-2,3-Diol 3-hydroxy-1H-pyridin-2-one CHEMBL287899 28115 111.03 0.251 -0.031 -0.273 3.0 2.0 53.09 0.0 1.0 InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) GGOZGYRTNQBSSA-UHFFFAOYSA-N C1=CNC(=O)C(=C1)O NPC319140 3-(Furan-3-Yl)-3A,7-Dimethyl-3,4,5,6-Tetrahydro-2-Benzofuran-1-One 3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL1595442 500095 232.11 -3.857 3.396 3.208 3.0 0.0 39.44 1.0 3.0 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3 XYYAFLHHHZVPRN-UHFFFAOYSA-N CC1=C2C(=O)OC(C2(CCC1)C)c1cocc1 NPC319549 HYFHYPWGAURHIV-UHFFFAOYSA-N n.a. CHEMBL175858 3628 545.26 -4.65 2.823 2.638 10.0 2.0 123.99 11.0 5.0 InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 HYFHYPWGAURHIV-UHFFFAOYSA-N CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O NPC319628 1,4-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy]-3,5-Dihydroxycyclohexane-1-Carboxylic Acid 1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL1966984 5316647 516.13 -2.592 1.142 1.622 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+ IYXQRCXQQWUFQV-FCXRPNKRSA-N C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O NPC320147 Caracurine V n.a. CHEMBL380352 168927 584.32 -4.238 4.299 4.589 6.0 0.0 31.42 0.0 13.0 InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1 CIRUUTNLDXXBKU-HCKBHOMASA-N C1C=C2CN3CC[C@]45[C@@H]6[C@H]([C@@H](O1)N1c7ccccc7[C@]78[C@@H]1[C@@H]1[C@H](N6c6c5cccc6)OCC=C5[C@@H]1C[C@@H]8N(CC7)C5)[C@H]2C[C@H]34 NPC320242 Metoprolol 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol CHEMBL13 4171 267.18 -1.598 1.895 1.706 4.0 2.0 50.72 9.0 1.0 InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 IUBSYMUCCVWXPE-UHFFFAOYSA-N CC(C)NCC(COc1ccc(cc1)CCOC)O NPC32064 Deoxybouvardin n.a. CHEMBL404613 13361282 756.35 -3.927 1.718 1.757 15.0 4.0 186.92 3.0 6.0 InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23+,24+,30+,31+,32+/m1/s1 VXVGFMUNENQGFW-LZQLRFBTSA-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[C@@H](C(=N1)O)N(C)C2=O)O)O NPC320667 CULUKMPMGVXCEI-UHFFFAOYSA-N n.a. CHEMBL66191 234566 204.13 0.003 0.681 0.695 3.0 0.0 25.24 0.0 3.0 InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3 CULUKMPMGVXCEI-UHFFFAOYSA-N CN1CC2CC(C1)c1n(C2)c(=O)ccc1 NPC320968 Melittin n.a. CHEMBL412927 16133648;60207992 2844.75 -0.702 2.135 -0.025 70.0 50.0 1232.09 102.0 3.0 InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1 VDXZNPDIRNWWCW-JFTDCZMZSA-N NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NCC(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N)O)CCC(=N)O)O)CCC(=N)O)O)CCCNC(=N)N)O)CCCCN)O)CCCNC(=N)N)O)CCCCN)O)[C@H](CC)C)O)Cc1c[nH]c2c1cccc2)O)CO)O)[C@H](CC)C)O)CC(C)C)O)C)O)CC(C)C)O)O)[C@H](O)C)O)[C@H](O)C)O)CC(C)C)O)C(C)C)O)N=C([C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C(CN=C([C@H]([C@H](CC)C)N=C(CN)O)O)O)C)O)O)CC(C)C)O NPC321011 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-2,3-Dihydrochromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL307893 11095 288.06 -3.827 2.307 2.118 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 SBHXYTNGIZCORC-UHFFFAOYSA-N C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O NPC321053 Hydrochlorothiazide 6-chloro-1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide CHEMBL435 3639 296.96 -3.058 -0.239 0.19 7.0 4.0 118.36 1.0 2.0 InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) JZUFKLXOESDKRF-UHFFFAOYSA-N c1c(c(cc2c1NCNS2(=O)=O)S(=O)(=O)N)Cl NPC321929 Allopurinol 1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one CHEMBL1467 2094 136.04 -2.323 -0.219 -0.541 5.0 2.0 74.43 0.0 2.0 InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) OFCNXPDARWKPPY-UHFFFAOYSA-N Oc1ncnc2c1c[nH]n2 NPC32203 Juarezic Acid (2E,4E)-5-phenylpenta-2,4-dienoic acid CHEMBL1095566 1549512 174.07 -3.181 1.67 2.052 2.0 1.0 37.3 3.0 1.0 InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+ FEIQOMCWGDNMHM-KBXRYBNXSA-N OC(=O)/C=C/C=C/c1ccccc1 NPC322091 2-Amino-4-(Diaminomethylideneamino)Oxybutanoic Acid 2-amino-4-(diaminomethylideneamino)oxybutanoic acid CHEMBL182461 275;5256200 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) FSBIGDSBMBYOPN-UHFFFAOYSA-N NC(=N)NOCCC(C(=O)O)N NPC322420 Trigoxyphin A n.a. CHEMBL1172562 46872584 586.22 -4.347 3.497 4.525 9.0 2.0 124.05 5.0 8.0 InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3/t19-,22-,23+,25+,26+,27-,29-,30+,31-,32+,33+,34?/m1/s1 XVFFINDRMYVYJL-PULFBTHPSA-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(C)[C@H]([C@H]3[C@H]1OC(c1ccccc1)(O2)O4)O5)O)O)OC(=O)c1ccccc1 NPC322753 17-Deoxoestrone (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol CHEMBL261406 5888 256.18 -4.329 4.14 5.346 1.0 1.0 20.23 0.0 4.0 InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1 HJKVPZJVBHWFCQ-BDXSIMOUSA-N Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C NPC32298 Flavone 2-phenylchromen-4-one CHEMBL275638 10680 222.07 -4.864 3.105 3.844 2.0 0.0 30.21 1.0 3.0 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H VHBFFQKBGNRLFZ-UHFFFAOYSA-N O=c1cc(oc2c1cccc2)c1ccccc1 NPC32373 Picropodophyllotoxin (5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL283120 72435 414.13 -3.61 1.967 1.654 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-/m0/s1 YJGVMLPVUAXIQN-HAEOHBJNSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O NPC323821 JMNCUIIGFZOUJI-WUXZYLOCSA-N n.a. CHEMBL143600 44361173 494.18 -4.101 0.371 0.874 11.0 2.0 162.73 5.0 5.0 InChI=1S/C24H30O11/c1-5-13(26)35-16-18-23-8-33-24(18,21(31)32-4)19(29)15(28)17(23)22(3)7-11(25)14(27)9(2)10(22)6-12(23)34-20(16)30/h10,12,15-19,27-29H,5-8H2,1-4H3/t10-,12+,15+,16+,17+,18+,19-,22-,23+,24-/m0/s1 JMNCUIIGFZOUJI-WUXZYLOCSA-N CCC(=O)OC1C2C34COC2(C(C(C3C5(CC(=O)C(=C(C5CC4OC1=O)C)O)C)O)O)C(=O)OC NPC324001 KFWYQAKZMXFEFB-XKFNBYHKSA-N n.a. CHEMBL3121590 76310823 530.36 -4.519 3.475 4.629 6.0 2.0 93.06 4.0 5.0 InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1 KFWYQAKZMXFEFB-XKFNBYHKSA-N CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)OC(=O)C NPC32441 Naringenin (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL9352 439246 272.07 -4.024 2.491 2.596 5.0 3.0 86.99 1.0 3.0 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 FTVWIRXFELQLPI-ZDUSSCGKSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC324772 Calcitriol (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol CHEMBL846 5280453 416.33 -5.0 4.286 4.396 3.0 3.0 60.69 6.0 3.0 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 GMRQFYUYWCNGIN-NKMMMXOESA-N CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C NPC324786 2-Chlorobenzoic Acid 2-chlorobenzoic acid CHEMBL115243 8374 156.0 -1.686 1.3 2.11 2.0 1.0 37.3 1.0 1.0 InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) IKCLCGXPQILATA-UHFFFAOYSA-N C1=CC=C(C(=C1)C(=O)O)Cl NPC324835 2-[(E)-2-Phenylethenyl]-2,3-Dihydropyran-6-One 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one CHEMBL1170485 5317826 200.08 -3.13 2.655 2.496 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+ RLGHFVLWYYVMQZ-MDZDMXLPSA-N C1C=CC(=O)OC1C=CC2=CC=CC=C2 NPC325599 Diazepam 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CHEMBL12 3016 284.07 -4.073 2.571 2.823 3.0 0.0 32.67 1.0 3.0 InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 AAOVKJBEBIDNHE-UHFFFAOYSA-N Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1 NPC325871 1,2,9,10-Tetramethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline 1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL36536 10145 355.18 -2.75 3.013 2.686 5.0 0.0 40.16 4.0 4.0 InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3 RUZIUYOSRDWYQF-UHFFFAOYSA-N CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC)OC)OC NPC326200 (Z)-2-Methyl-3-Phenylprop-2-Enal (Z)-2-methyl-3-phenylprop-2-enal CHEMBL1594090 5354896 146.07 -2.345 2.519 2.36 1.0 0.0 17.07 2.0 1.0 InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7- VLUMOWNVWOXZAU-CLFYSBASSA-N CC(=CC1=CC=CC=C1)C=O NPC326316 (+/-)-Nuciferine 1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL2414990 3108374 295.16 -2.491 3.02 3.155 3.0 0.0 21.7 2.0 4.0 InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3 ORJVQPIHKOARKV-UHFFFAOYSA-N CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC NPC32694 Cudraxanthone D 2,3,8-trihydroxy-6-methoxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one CHEMBL425926 11611248 410.17 -3.278 3.316 5.832 6.0 3.0 100.13 5.0 3.0 InChI=1S/C24H26O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3 UIIGEZZURHDEDK-UHFFFAOYSA-N COc1cc(O)c2c(c1C(C=C)(C)C)oc1c(c2=O)c(CC=C(C)C)c(c(c1)O)O NPC32739 8-Prenylnaringenin (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL376915 480764 340.13 -3.575 3.399 4.807 5.0 3.0 86.99 3.0 3.0 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/t18-/m0/s1 LPEPZZAVFJPLNZ-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C NPC32749 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] 3-Methylbutanoate [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate CHEMBL395857 479497 372.16 -3.346 3.53 5.52 6.0 4.0 107.22 6.0 2.0 InChI=1S/C21H24O6/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/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1 UTOUNDHZJFIVPK-QGZVFWFLSA-N CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)CC(C)C)C NPC32771 2-(5-Hydroxy-1H-Indol-3-Yl)-N,N-Dimethylethanamine Oxide 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide CHEMBL1779175 3083669 220.12 0.53 -0.776 -0.355 4.0 2.0 59.08 3.0 2.0 InChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 UADOMBGQYQPICP-UHFFFAOYSA-N Oc1ccc2c(c1)c(CCN(=O)(C)C)c[nH]2 NPC328267 Fluoxetine N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine CHEMBL41 3386 309.13 -4.158 3.768 4.029 2.0 1.0 21.26 7.0 2.0 InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 RTHCYVBBDHJXIQ-UHFFFAOYSA-N CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F NPC328374 Simalikalactone D n.a. CHEMBL480882 15161842 478.22 -4.218 0.882 1.47 9.0 2.0 136.43 4.0 5.0 InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1 OKIKYYZNNZCZRX-ZPUVFWQWSA-N CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C NPC328750 Laudanosine 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL1407 15548 357.19 -2.785 3.085 2.589 5.0 0.0 40.16 6.0 3.0 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 KGPAYJZAMGEDIQ-UHFFFAOYSA-N COc1cc(ccc1OC)CC1N(C)CCc2c1cc(OC)c(c2)OC NPC328877 Phenothiazine 10H-phenothiazine CHEMBL828 7108 199.05 -5.205 3.77 4.384 1.0 1.0 12.03 0.0 3.0 InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H WJFKNYWRSNBZNX-UHFFFAOYSA-N C1=CC=C2C(=C1)NC3=CC=CC=C3S2 NPC329008 XRYQMTUHMOLDGS-AIOQNSAXSA-N n.a. CHEMBL2376813 44613292 546.28 -4.214 3.47 4.206 9.0 2.0 116.21 2.0 8.0 InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28?,29+,30-/m0/s1 XRYQMTUHMOLDGS-AIOQNSAXSA-N CC1CCCCCCCC23OC4C5C6C(O6)(C(C78C(C1C(O7)(OC8=O)C)C5(O2)C(CC4(O3)C(=C)C)C)O)CO NPC329344 2,3-Bis-[3-(3,4-Dihydroxy-Phenyl)-Acryloyloxy]-Succinic Acid 2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid CHEMBL63592 5315820 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)/b7-3+,8-4+ YDDGKXBLOXEEMN-FCXRPNKRSA-N C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)C(=O)O)O)O NPC32955 Acrylamide prop-2-enamide CHEMBL348107 6579 71.04 0.855 -0.898 -0.515 2.0 2.0 43.09 1.0 0.0 InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) HRPVXLWXLXDGHG-UHFFFAOYSA-N OC(=N)C=C NPC329615 Squadiolin B (2S)-2-methyl-4-[9-[(2S,5R)-5-[(1R,4S,5S,8S,9S)-1,4,5,8,9-pentahydroxynonadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one CHEMBL500519 44577075 640.49 -3.586 4.821 8.016 8.0 6.0 143.75 28.0 2.0 InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34(41)24-25-35(42)36-26-21-30(45-36)19-16-13-10-8-9-12-15-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34-,35+,36+/m0/s1 OICKTCBVAYOJGE-CRYMFWFMSA-N CCCCCCCCCCC(C(CCC(C(CCC(C1CCC(O1)CCCCCCCCCC2=CC(OC2=O)C)O)O)O)O)O NPC329669 Cudraxanthone M 4,7,8-trihydroxy-2,3,3-trimethyl-9-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one CHEMBL371024 11689770 396.16 -3.377 2.739 5.45 6.0 3.0 100.13 2.0 4.0 InChI=1S/C23H24O6/c1-10(2)6-7-12-19(25)14(24)8-13-20(26)17-15(29-22(12)13)9-16-18(21(17)27)23(4,5)11(3)28-16/h6,8-9,11,24-25,27H,7H2,1-5H3 ZYJVDWWKUSJAQY-UHFFFAOYSA-N CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=CC(=C(C(=C4O3)CC=C(C)C)O)O)(C)C NPC329708 Quinine (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL387326 8549 324.18 -3.282 2.308 2.583 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-VOMFEXJBSA-N C=C[C@H]1CN2CCC1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O NPC329743 1-O-Acetylmethyl Rocaglate (1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid CHEMBL517992 44575584 520.17 -4.241 2.987 3.499 9.0 2.0 120.75 8.0 5.0 InChI=1S/C29H28O9/c1-16(30)37-26-23(27(31)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H,31,32)/t23-,24-,26-,28+,29+/m1/s1 XGFHSPORRWHGPC-IDAMAFBJSA-N CC(=O)OC1C(C(C2(C1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(=O)O NPC329793 Ibogaine n.a. CHEMBL222287 442108 310.2 -4.285 4.289 4.569 3.0 1.0 28.26 2.0 6.0 InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 HSIBGVUMFOSJPD-NXWOVTFFSA-N CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC NPC329828 YCRVDLCWSSFGLY-VCUUFROFSA-N n.a. n.a. 46883105 1140.57 -3.238 1.523 2.836 23.0 11.0 360.11 16.0 9.0 InChI=1S/C57H88O23/c1-12-24(2)46(70)78-44-43(79-50(71)56(11)25(3)80-56)51(4,5)19-27-26-13-14-31-53(8)17-16-33(52(6,7)30(53)15-18-54(31,9)55(26,10)20-32(61)57(27,44)23-60)74-49-42(77-48-38(66)36(64)34(62)28(21-58)72-48)40(39(67)41(76-49)45(68)69)75-47-37(65)35(63)29(22-59)73-47/h12-13,25,27-44,47-49,58-67H,14-23H2,1-11H3,(H,68,69)/b24-12-/t25-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,47+,48+,49-,53+,54-,55-,56-,57+/m1/s1 YCRVDLCWSSFGLY-VCUUFROFSA-N C/C=C(/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)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]([C@@]12CO)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](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)[C@@]1(C)[C@@H](C)O1 NPC329829 Squafosacin B (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL442949 44577070 624.5 -4.49 4.864 9.125 7.0 5.0 123.52 28.0 2.0 InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31?,32?,33+,34+,35+,36+/m0/s1 NNWVJTKJMJKOEU-CTBBGLRNSA-N CCCCCCC(C(CCCCCCC(C1CCC(O1)C(CCCCCCCCCCCCC2=CC(OC2=O)C)O)O)O)O NPC329833 Strychnogucine B n.a. CHEMBL501860 44559871 666.32 -3.557 2.638 2.263 8.0 1.0 76.56 2.0 13.0 InChI=1S/C42H42N4O4/c47-13-9-22-20-43-12-11-41-28-5-1-4-8-31(28)46-38(41)26(24(22)16-34(41)43)15-27(40(46)49)32-19-42-29-6-2-3-7-30(29)45-36(48)18-33-37(39(42)45)25-17-35(42)44(32)21-23(25)10-14-50-33/h1-10,15,24-26,32-35,37-39,47H,11-14,16-21H2/b22-9-/t24-,25-,26-,32+,33-,34-,35-,37+,38-,39-,41+,42+/m0/s1 MMKIAHOGFMPKCT-YDBFCOOGSA-N OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1C=C([C@H]2C[C@@]56[C@H]7N2CC2=CCO[C@@H]8[C@H]([C@@H]5N(c5c6cccc5)C(=O)C8)[C@H]2C7)C(=O)N([C@H]31)c1c4cccc1 NPC329837 (-)-Androbiphenyline N-[(7S)-8-hydroxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-dibenzo[5,3-b:2',4'-e][7]annulen-7-yl]acetamide CHEMBL498122 10927179 387.17 -3.082 1.919 1.672 7.0 2.0 86.25 6.0 3.0 InChI=1S/C21H25NO6/c1-11(23)22-14-8-6-12-10-16(26-3)20(27-4)21(28-5)17(12)13-7-9-15(25-2)19(24)18(13)14/h7,9-10,14,24H,6,8H2,1-5H3,(H,22,23)/t14-/m0/s1 DMFNBXZGZQLZMS-AWEZNQCLSA-N CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C(=C(C=C3)OC)O)OC)OC)OC NPC329838 Squadiolin A (2S)-4-[(13R,14R,17R)-17-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]-13,14,17-trihydroxyheptadecyl]-2-methyl-2H-furan-5-one CHEMBL448701 44577074 640.49 -5.045 4.468 7.591 8.0 6.0 143.75 28.0 2.0 InChI=1S/C37H68O8/c1-3-4-5-15-19-30(38)20-17-22-33(41)35-25-26-36(45-35)34(42)24-23-32(40)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30?,31+,32+,33-,34+,35+,36+/m0/s1 HCSSMEMSGLDFIN-GHTOWDLGSA-N CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O)O NPC329843 LPRLNBIIZMVTNT-CGJDGIRVSA-N n.a. n.a. 44575577 3156.38 0.231 2.833 -3.616 77.0 48.0 1309.38 44.0 9.0 InChI=1S/C133H209N37O40S6/c1-14-65(9)102-126(203)143-50-97(179)146-87-57-211-216-62-92(132(209)210)162-125(202)94-33-26-43-169(94)130(207)104(67(11)16-3)163-98(180)51-142-107(184)81(47-95(137)177)151-108(185)77(31-24-42-140-133(138)139)147-112(189)79(45-70-34-36-72(176)37-35-70)150-121(198)89-59-213-215-61-91(123(200)167-103(66(10)15-2)129(206)157-86(56-175)116(193)155-82(52-171)114(191)144-69(13)106(183)166-102)160-124(201)93-32-25-44-170(93)131(208)105(68(12)17-4)168-113(190)80(46-71-49-141-74-28-19-18-27-73(71)74)152-127(204)100(63(5)6)165-122(199)90(159-117(194)84(54-173)154-110(187)78(38-39-99(181)182)145-96(178)48-136)60-214-212-58-88(158-118(195)85(55-174)156-119(87)196)120(197)149-75(29-20-22-40-134)109(186)153-83(53-172)115(192)148-76(30-21-23-41-135)111(188)164-101(64(7)8)128(205)161-89/h18-19,27-28,34-37,49,63-69,75-94,100-105,141,171-176H,14-17,20-26,29-33,38-48,50-62,134-136H2,1-13H3,(H2,137,177)(H,142,184)(H,143,203)(H,144,191)(H,145,178)(H,146,179)(H,147,189)(H,148,192)(H,149,197)(H,150,198)(H,151,185)(H,152,204)(H,153,186)(H,154,187)(H,155,193)(H,156,196)(H,157,206)(H,158,195)(H,159,194)(H,160,201)(H,161,205)(H,162,202)(H,163,180)(H,164,188)(H,165,199)(H,166,183)(H,167,200)(H,168,190)(H,181,182)(H,209,210)(H4,138,139,140)/t65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-/m0/s1 LPRLNBIIZMVTNT-CGJDGIRVSA-N CC[C@H](C)[C@H]1C(=NCC(=N[C@H]2CSSC[C@@H](C(=O)O)N=C([C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)N=C(CN=C([C@H](CC(=N)O)N=C([C@H](CCCNC(=N)N)N=C([C@H](Cc3ccc(cc3)O)N=C([C@@H]3CSSC[C@@H](C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CO)C(=N[C@@H](CO)C(=N[C@@H](C)C(=N1)O)O)O)O)O)N=C([C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)N=C([C@H](Cc1c[nH]c4ccccc14)N=C([C@H](C(C)C)N=C([C@H](CSSC[C@@H](C(=N[C@@H](CCCCN)C(=N[C@@H](CO)C(=N[C@@H](CCCCN)C(=N[C@@H](C(C)C)C(=N3)O)O)O)O)O)N=C([C@H](CO)N=C2O)O)N=C([C@H](CO)N=C([C@H](CCC(=O)O)N=C(CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O NPC329893 MGIDRSGNPPWHNL-FRNTXLGMSA-N n.a. n.a. 46882381 2335.14 -2.666 1.776 3.703 50.0 25.0 767.86 43.0 14.0 InChI=1S/C113H178O50/c1-22-107(16,161-99-83(135)73(125)67(119)51(8)146-99)36-26-29-48(5)93(140)155-88-53(10)149-101(86(138)79(88)131)163-109(18,24-3)37-27-30-49(6)94(141)156-87-52(9)148-100(85(137)78(87)130)162-108(17,23-2)35-25-28-47(4)92(139)153-65-42-113(104(142)160-103-91(75(127)70(122)59(44-115)151-103)158-97-84(136)77(129)89(54(11)147-97)157-96-80(132)68(120)57(116)45-143-96)56(40-105(65,12)13)55-31-32-62-110(19)38-34-64(106(14,15)61(110)33-39-111(62,20)112(55,21)41-63(113)117)154-102-90(159-98-82(134)74(126)69(121)58(43-114)150-98)76(128)71(123)60(152-102)46-144-95-81(133)72(124)66(118)50(7)145-95/h22-24,28-31,50-54,56-91,95-103,114-138H,1-3,25-27,32-46H2,4-21H3/b47-28-,48-29+,49-30+/t50-,51-,52-,53-,54+,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+,99+,100+,101+,102+,103+,107-,108-,109-,110+,111-,112-,113-/m1/s1 MGIDRSGNPPWHNL-FRNTXLGMSA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CC/C=C(/C)\C(=O)O[C@H]1C[C@]2([C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[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]([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)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](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O NPC329976 IKGKAFZGBWHFKI-OHYFOYNPSA-N n.a. n.a. 46883104 1140.57 -2.994 1.404 2.367 23.0 12.0 367.81 16.0 8.0 InChI=1S/C57H88O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12-14,27-45,49-51,58-68H,15-23H2,1-11H3,(H,69,70)/b24-12-,25-13-/t27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,49-,50-,51+,54-,55+,56-,57-/m0/s1 IKGKAFZGBWHFKI-OHYFOYNPSA-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@H]([C@H]2O)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](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(=O)/C(=C\C)/C NPC330326 Isoniazid pyridine-4-carbohydrazide CHEMBL64 3767 137.06 -0.495 -0.395 -0.813 4.0 3.0 68.01 2.0 1.0 InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) QRXWMOHMRWLFEY-UHFFFAOYSA-N c1cnccc1C(=O)NN NPC330559 VNFPBHJOKIVQEB-UHFFFAOYSA-N n.a. n.a. 2812 344.11 -6.539 4.205 5.257 2.0 0.0 17.82 4.0 4.0 InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H VNFPBHJOKIVQEB-UHFFFAOYSA-N c1ccc(cc1)C(c1ccccc1)(c1ccccc1Cl)n1ccnc1 NPC330590 Amikacin (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide CHEMBL177 37768 585.29 -0.058 -3.745 -4.108 18.0 17.0 331.94 11.0 3.0 InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 LKCWBDHBTVXHDL-RMDFUYIESA-N NCC[C@@H](C(=N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC330683 Ofloxacin n.a. CHEMBL4 4583;3288597 361.14 -4.121 0.762 -0.283 7.0 1.0 75.01 2.0 4.0 InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) GSDSWSVVBLHKDQ-UHFFFAOYSA-N CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C NPC331129 RFHAOTPXVQNOHP-UHFFFAOYSA-N n.a. n.a. 3365 306.1 -1.729 0.744 0.403 7.0 1.0 81.65 5.0 3.0 InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 RFHAOTPXVQNOHP-UHFFFAOYSA-N c1cc(c(cc1F)F)C(Cn1cncn1)(Cn1cncn1)O NPC331613 UREBDLICKHMUKA-CXSFZGCWSA-N n.a. n.a. 5743 392.2 -4.056 2.189 2.495 5.0 3.0 94.83 2.0 4.0 InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 UREBDLICKHMUKA-CXSFZGCWSA-N C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]2(C)[C@]1(C(=O)CO)O)O)F NPC331654 FBOZXECLQNJBKD-ZDUSSCGKSA-N n.a. n.a. 126941 454.17 -3.477 -0.507 -2.747 13.0 7.0 212.0 10.0 3.0 InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 FBOZXECLQNJBKD-ZDUSSCGKSA-N CN(Cc1cnc2c(c(N)[nH]c(=N)n2)n1)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O NPC331672 CGIGDMFJXJATDK-UHFFFAOYSA-N n.a. n.a. 3715 357.08 -5.424 2.863 4.251 5.0 1.0 68.53 5.0 3.0 InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CGIGDMFJXJATDK-UHFFFAOYSA-N Cc1c(CC(=O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC NPC331840 OGJPXUAPXNRGGI-UHFFFAOYSA-N n.a. n.a. 4539 319.13 -3.753 0.266 -0.852 6.0 2.0 74.57 3.0 3.0 InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) OGJPXUAPXNRGGI-UHFFFAOYSA-N CCn1cc(c(=O)c2cc(c(cc12)N1CCNCC1)F)C(=O)O NPC332914 IWUCXVSUMQZMFG-AFCXAGJDSA-N n.a. n.a. 37542 338.28 -3.069 4.255 6.304 3.0 1.0 46.53 14.0 1.0 InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 IWUCXVSUMQZMFG-AFCXAGJDSA-N C([C@@H]1[C@H]([C@H]([C@H](n2cnc(C(=O)N)n2)O1)O)O)O NPC33320 Methoxsalen 9-methoxyfuro[3,2-g]chromen-7-one CHEMBL416 4114 216.04 -3.686 2.333 2.071 4.0 0.0 52.58 1.0 3.0 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 QXKHYNVANLEOEG-UHFFFAOYSA-N COc1c2c(cco2)cc2ccc(=O)oc12 NPC33338 (1S)-1-Methyl-1,2,3,4-Tetrahydroisoquinoline-6,7-Diol (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL1195032 91588 179.09 -1.249 0.938 0.079 3.0 3.0 52.49 0.0 2.0 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 IBRKLUSXDYATLG-LURJTMIESA-N C[C@@H]1NCCc2c1cc(O)c(c2)O NPC33360 Triptonide n.a. CHEMBL205190 65411 358.14 -4.733 2.998 3.236 6.0 1.0 88.03 1.0 7.0 InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1 SWOVVKGLGOOUKI-ZHGGVEMFSA-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(C1=O)O5)O3)O2 NPC333691 Retusin 7-Methyl Ether 8-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL1290347 6710639 298.08 -4.268 2.634 3.027 5.0 1.0 68.9 3.0 3.0 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-17-12(15(13)18)7-8-14(21-2)16(17)19/h3-9,19H,1-2H3 RRCYPDDIDYVEIW-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)OC NPC33372 DBXFAPJCZABTDR-GHSSGWPPSA-N n.a. CHEMBL400128 44445494 831.35 -4.744 2.464 3.916 15.0 3.0 218.13 16.0 6.0 InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)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(29)3)42(45,6)7/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 DBXFAPJCZABTDR-GHSSGWPPSA-N C/C=C(\C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)/C NPC33378 Physalin F n.a. CHEMBL1215434 49864133 526.18 -4.878 1.037 2.252 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-DKOLRWHASA-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 NPC33415 E968 (2S,3R)-butane-1,2,3,4-tetrol CHEMBL349605 222285 122.06 0.356 -2.088 -1.903 4.0 4.0 80.92 3.0 0.0 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N OC[C@H]([C@H](CO)O)O NPC33489 2-Nonenal (E)-non-2-enal CHEMBL450072 5283335 140.12 -2.783 2.535 2.817 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/b8-7+ BSAIUMLZVGUGKX-BQYQJAHWSA-N CCCCCC/C=C/C=O NPC33721 Succinimide pyrrolidine-2,5-dione CHEMBL275661 11439 99.03 -1.39 0.562 0.081 3.0 3.0 56.25 0.0 1.0 InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) KZNICNPSHKQLFF-UHFFFAOYSA-N OC1=NC(=O)CC1 NPC33728 Amorphastilbol 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-phenylethenyl]benzene-1,3-diol CHEMBL500257 6440462 348.21 -3.917 4.738 6.388 2.0 2.0 40.46 7.0 2.0 InChI=1S/C24H28O2/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/h4-6,8,10-14,16-17,25-26H,7,9,15H2,1-3H3/b14-13+,19-12+ YPGQBVBJFQCVKA-ORSZPIRQSA-N CC(=CCC/C(=C/Cc1c(cc(/C=C/c2ccccc2)cc1O)O)/C)C NPC33749 Butyl Caffeate butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL29489 9991705 236.1 -2.631 3.027 3.128 4.0 2.0 66.76 6.0 1.0 InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3/b7-5+ DBBCBZIFZYILRL-FNORWQNLSA-N CCCCOC(=O)/C=C/c1ccc(c(c1)O)O NPC33934 WHPLQBQPUGBPJI-ZHAKUJFNSA-N n.a. n.a. n.a. 603.25 -3.99 2.337 3.059 10.0 4.0 151.18 2.0 8.0 InChI=1S/C31H41NO9S/c1-16-11-30(32-7-8-42-30)31(37)26(39-16)40-22-10-18-3-4-20-19(28(18,15-33)13-23(22)41-31)5-6-27(2)25(17-9-24(35)38-14-17)21(34)12-29(20,27)36/h7,9,15-16,18-23,25-26,34,36-37H,3-6,8,10-14H2,1-2H3/t16-,18+,19+,20-,21-,22-,23-,25+,26+,27-,28-,29+,30+,31-/m1/s1 WHPLQBQPUGBPJI-ZHAKUJFNSA-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](C7=CC(=O)OC7)[C@@H](C[C@]56O)O)[C@]4(C[C@H]1O3)C=O)O)N=CCS2 NPC33986 Columbianetin (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one CHEMBL201152 92201 246.09 -2.687 1.696 2.029 4.0 1.0 59.67 1.0 3.0 InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 YRAQEMCYCSSHJG-NSHDSACASA-N CC(C)([C@@H]1Cc2c(ccc3ccc(=O)oc23)O1)O NPC34089 Lanaroflavone 8-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL2172395 11272651 538.09 -4.631 2.506 5.757 10.0 5.0 170.8 4.0 6.0 InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)25-13-22(36)28-20(34)11-23(37)29(30(28)40-25)38-18-7-3-15(4-8-18)24-12-21(35)27-19(33)9-17(32)10-26(27)39-24/h1-13,31-34,37H DLWAHHFLQNUOIA-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(Oc1ccc(cc1)c1cc(=O)c3c(o1)cc(cc3O)O)c(cc2O)O NPC34390 Periplocymarin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL502236 44566918 534.32 -4.07 2.565 3.331 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-ZVXDPGNRSA-N CO[C@@H]1C[C@H](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]1O)C NPC346034 MEZLKOACVSPNER-GFCCVEGCSA-N n.a. n.a. 26757 187.14 -2.723 2.826 2.974 1.0 0.0 3.24 4.0 1.0 InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1 MEZLKOACVSPNER-GFCCVEGCSA-N C#CCN(C)[C@H](C)Cc1ccccc1 NPC34622 2-Dehydroxy-5-O-Methylembelin 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione CHEMBL469433 44559530 292.2 -4.476 4.37 5.897 3.0 2.0 49.69 10.0 1.0 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3 LRYVDYNQYBMNJP-UHFFFAOYSA-N CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC NPC34764 1-Methyl-4-Prop-1-En-2-Ylcyclohexene 1-methyl-4-prop-1-en-2-ylcyclohexene CHEMBL15799 22311 136.13 -4.239 3.469 4.368 0.0 0.0 0.0 1.0 1.0 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 XMGQYMWWDOXHJM-UHFFFAOYSA-N C=C(C)C1CC=C(C)CC1 NPC34770 Skimmianine 4,7,8-trimethoxyfuro[2,3-b]quinoline CHEMBL21396 6760 259.08 -3.358 2.925 2.585 5.0 0.0 53.72 3.0 3.0 InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 SLSIBLKBHNKZTB-UHFFFAOYSA-N COc1ccc2c(c1OC)nc1c(cco1)c2OC NPC34811 Pachystermine A (3R)-1-[(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one CHEMBL2087207 22296920 456.37 -3.567 3.963 5.169 4.0 0.0 40.62 4.0 5.0 InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,25-,28+,29+/m0/s1 MHFGHEARXPBTQH-RYPSFVHFSA-N CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC[C@H]3C2=O)[C@H](C)N(C)C)C1=O NPC34834 Physacoztomatin (E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol CHEMBL1172818 49799161 306.26 -4.188 3.62 4.141 2.0 2.0 40.46 4.0 2.0 InChI=1S/C20H34O2/c1-14-7-8-18-19(3,4)10-6-11-20(18,5)16(14)13-17(22)15(2)9-12-21/h7,9,16-18,21-22H,6,8,10-13H2,1-5H3/b15-9+/t16-,17+,18-,20+/m0/s1 LHUGFIFIFQNHDA-BVTYEUJZSA-N OC/C=C(/[C@@H](C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)O)\C NPC34864 Piceatannol 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol CHEMBL69863 667639 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/b2-1+ CDRPUGZCRXZLFL-OWOJBTEDSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O NPC349460 MAFSHIJISCSKKD-UHFFFAOYSA-N n.a. n.a. 38361344 376.09 -3.577 2.817 4.437 6.0 4.0 111.13 3.0 4.0 InChI=1S/C22H16O6/c23-15-8-4-7-13(21(15)27)9-14-16(24)10-17(25)20-18(26)11-19(28-22(14)20)12-5-2-1-3-6-12/h1-8,10-11,23-25,27H,9H2 MAFSHIJISCSKKD-UHFFFAOYSA-N c1ccc(cc1)c1cc(=O)c2c(cc(c(Cc3cccc(c3O)O)c2o1)O)O NPC34963 Shizukaol B n.a. CHEMBL1813267 56661508 732.28 -4.931 3.415 3.836 13.0 1.0 185.87 2.0 9.0 InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1 NCEFZVURTXZBJM-CLPLISGISA-N C/C/1=C\COC(=O)CCC(=O)OCC2=C3C[C@@H]4[C@](C)([C@@H]5C[C@@H]5[C@]4(COC1=O)O)[C@@H]1CC4=C5[C@H](/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@@]5(C)[C@@H]5C[C@H]45)O)[C@]31OC2=O NPC349899 GKTWGGQPFAXNFI-HNNXBMFYSA-N n.a. n.a. 60606 321.06 -3.139 3.489 3.696 3.0 0.0 29.54 4.0 3.0 InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1 GKTWGGQPFAXNFI-HNNXBMFYSA-N COC(=O)[C@H](c1ccccc1Cl)N1CCc2c(ccs2)C1 NPC35 Cycloaltilisin 6 1-(2,4-dihydroxyphenyl)-3-[5-[2-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one CHEMBL508746 10190977 818.4 -0.975 4.762 10.044 10.0 8.0 195.98 19.0 4.0 InChI=1S/C50H58O10/c1-29(2)9-7-11-31(5)13-18-36-33(15-23-43(53)39-20-16-34(51)26-45(39)55)25-42(50(60)49(36)59)41-28-47(57)48(58)38(19-14-32(6)12-8-10-30(3)4)37(41)22-24-44(54)40-21-17-35(52)27-46(40)56/h9-10,13-14,16-17,20-21,25-28,51-52,55-60H,7-8,11-12,15,18-19,22-24H2,1-6H3/b31-13+,32-14+ BHDBRCJCCXGBOF-GCFMLEDASA-N CC(=CCC/C(=C/Cc1c(CCC(=O)c2ccc(cc2O)O)cc(c2cc(c(c(C/C=C(\C)/CCC=C(C)C)c2CCC(=O)c2ccc(cc2O)O)O)O)c(c1O)O)/C)C NPC35097 Chinensiolide E [(2R,3S,4S,5R,6R)-6-[[(3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate CHEMBL507663 16091565 694.26 -3.929 2.327 2.631 13.0 5.0 198.51 11.0 6.0 InChI=1S/C37H42O13/c1-18-24-12-13-37(3,45)25-16-26(19(2)30(25)33(24)50-35(18)44)47-36-34(49-29(41)15-21-6-10-23(39)11-7-21)32(43)31(42)27(48-36)17-46-28(40)14-20-4-8-22(38)9-5-20/h4-11,24-27,30-34,36,38-39,42-43,45H,1-2,12-17H2,3H3/t24-,25+,26-,27+,30-,31+,32-,33-,34+,36+,37+/m0/s1 GDSPNUSHQQYFSK-MCOQXLJUSA-N O=C(Cc1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)Cc1ccc(cc1)O NPC35109 WZKZSZYDBUUHLB-IBBKUXAASA-N n.a. CHEMBL2229596 44207635 676.29 -4.761 2.437 3.439 11.0 1.0 159.57 10.0 8.0 InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,25-,26+,29+,31+,35+,36+,37+,38+/m1/s1 WZKZSZYDBUUHLB-IBBKUXAASA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)COC(=O)C)[C@@H]1[C@H]2C1)C)/C NPC35268 Tetramethylammonium Ion tetramethylazanium CHEMBL46486 6380 74.1 0.221 0.636 -2.049 1.0 0.0 0.0 0.0 0.0 InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1 QEMXHQIAXOOASZ-UHFFFAOYSA-N C[N+](C)(C)C NPC35341 Selaginellin 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one CHEMBL3394769 16664188 512.16 -3.926 2.976 5.105 5.0 4.0 97.99 4.0 5.0 InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2 SJSFYXIEVFIZJC-UHFFFAOYSA-N OCc1ccc(c(c1C#Cc1ccc(cc1)O)C(=C1C=CC(=O)C=C1)c1ccc(cc1)O)c1ccc(cc1)O NPC35344 Methylhonokiol 2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol CHEMBL89700 155160 280.15 -5.637 3.921 5.254 2.0 1.0 29.46 6.0 2.0 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/h4-5,8-13,20H,1-2,6-7H2,3H3 OQFHJKZVOALSPV-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)OC)O NPC35410 MKUXAQIIEYXACX-UHFFFAOYSA-N n.a. n.a. 2022 225.09 -2.042 -1.766 -2.032 8.0 4.0 119.78 4.0 2.0 InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) MKUXAQIIEYXACX-UHFFFAOYSA-N C(COCn1cnc2c1[nH]c(=N)nc2O)O NPC35543 3,5-O-Dimethylpinosylvin 1,3-dimethoxy-5-[(E)-2-phenylethenyl]benzene CHEMBL188181 5316874 240.12 -4.822 3.945 3.87 2.0 0.0 18.46 4.0 2.0 InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+ BIYGTLDPTJMNET-CMDGGOBGSA-N COc1cc(/C=C/c2ccccc2)cc(c1)OC NPC35744 Xanthone xanthen-9-one CHEMBL186784 7020 196.05 -4.005 2.893 3.317 2.0 0.0 30.21 0.0 3.0 InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H JNELGWHKGNBSMD-UHFFFAOYSA-N O=c1c2ccccc2oc2c1cccc2 NPC36229 Palmatine Chloride 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride CHEMBL274189 73442 352.15 -5.366 3.562 3.785 5.0 0.0 40.8 4.0 4.0 InChI=1S/C21H22NO4.ClH/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;1H/q+1;/p-1 RLQYRXCUPVKSAW-UHFFFAOYSA-M COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.[Cl-] NPC36269 UXJRNDGACFTLIK-UHFFFAOYSA-N n.a. n.a. 14630662 348.14 -3.676 3.645 4.492 4.0 3.0 69.92 3.0 4.0 InChI=1S/C22H20O4/c1-26-22-19(10-13-2-6-16(23)7-3-13)20(25)12-15-5-4-14-11-17(24)8-9-18(14)21(15)22/h2-3,6-9,11-12,23-25H,4-5,10H2,1H3 UXJRNDGACFTLIK-UHFFFAOYSA-N COc1c(Cc2ccc(cc2)O)c(cc2CCc3cc(ccc3-c12)O)O NPC36321 UAKRLLAUOQEYFN-PQNCNOJFSA-N n.a. CHEMBL457155 10696098 480.29 -5.134 4.36 5.031 5.0 1.0 76.74 4.0 6.0 InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1 UAKRLLAUOQEYFN-PQNCNOJFSA-N CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@@H]6[C@@]5(C)C(=O)O6)[C@H]4CC[C@@]23C)OC1=O)C NPC36490 Obovatal (E)-3-[3,4-dihydroxy-5-(4-prop-2-enylphenoxy)phenyl]prop-2-enal CHEMBL242530 6439677 296.1 -3.932 3.123 3.777 4.0 2.0 66.76 6.0 2.0 InChI=1S/C18H16O4/c1-2-4-13-6-8-15(9-7-13)22-17-12-14(5-3-10-19)11-16(20)18(17)21/h2-3,5-12,20-21H,1,4H2/b5-3+ KGHJODCHEIEYBP-HWKANZROSA-N C=CCc1ccc(cc1)Oc1cc(/C=C/C=O)cc(c1O)O NPC36836 Nicardipine 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate CHEMBL1484 4474 479.21 -4.571 3.821 3.381 9.0 0.0 111.34 11.0 3.0 InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 ZBBHBTPTTSWHBA-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C NPC36916 Silibinin (2R,3R)-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 CHEMBL9509 3086637 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/t20?,23-,24?,25+/m0/s1 SEBFKMXJBCUCAI-DBMPWETRSA-N OCC1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC37139 Daurichromenic Acid (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid CHEMBL1171643 6475854 370.21 -3.322 4.808 6.753 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+/t23-/m0/s1 UYLFTJMQPWWDCW-MVLVPLOLSA-N C/C(=C\CC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/CCC=C(C)C NPC37423 [(6As,9R)-7-Methyl-6,6A,8,9-Tetrahydro-4H-Indolo[4,3-Fg]Quinoline-9-Yl]Methanol [(6aS,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanol CHEMBL1331189 6604277 254.14 -1.69 1.617 1.135 3.0 2.0 39.26 1.0 4.0 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15+/m1/s1 BIXJFIJYBLJTMK-BMIGLBTASA-N OC[C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 NPC37428 BXENDTPSKAICGV-ZMOMAAQPSA-N n.a. CHEMBL422798 455249 404.16 -4.211 4.24 5.325 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-ZMOMAAQPSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C NPC3744 Vitexdoin E 1,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde CHEMBL1078524 44479221 340.09 -4.221 2.871 3.593 6.0 3.0 96.22 4.0 3.0 InChI=1S/C19H16O6/c1-24-17-6-10(3-4-15(17)21)12-5-11(9-20)19(23)14-8-18(25-2)16(22)7-13(12)14/h3-9,21-23H,1-2H3 WFANYWPAAJRIFF-UHFFFAOYSA-N COc1cc2c(O)c(C=O)cc(c2cc1O)c1ccc(c(c1)OC)O NPC37440 VHNPAPHWKVLGHG-UHFFFAOYSA-N n.a. n.a. 10315987 352.09 -4.068 2.543 3.744 6.0 3.0 100.13 1.0 4.0 InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3 VHNPAPHWKVLGHG-UHFFFAOYSA-N CC(=CC1c2c(=O)c3c(cc(cc3oc2-c2ccc(cc2O1)O)O)O)C NPC37473 Dehydroryanodine n.a. CHEMBL2273036 125168 491.22 -3.295 0.658 1.646 10.0 7.0 172.7 4.0 7.0 InChI=1S/C25H33NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12,15,17,26-27,29-33H,3,8-9,11H2,1-2,4-5H3/t15-,17-,18+,19+,20+,21+,22-,23-,24-,25-/m1/s1 BPFNBBLVUYSFRK-OHEPIYSBSA-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)CC[C@]31O)O)O4)O)O)O)OC(=O)c1ccc[nH]1)O NPC37496 Glabranin (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one CHEMBL253998 124049 324.14 -3.525 3.75 5.238 4.0 2.0 66.76 3.0 3.0 InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 DAWSYIQAGQMLFS-SFHVURJKSA-N CC(=CCc1c(cc(c2C(=O)C[C@@H](c3ccccc3)Oc12)O)O)C NPC375265 VKHAHZOOUSRJNA-GCNJZUOMSA-N n.a. n.a. 55245 429.27 -5.333 3.75 5.22 3.0 1.0 40.54 2.0 5.0 InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 VKHAHZOOUSRJNA-GCNJZUOMSA-N CC#C[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C)O NPC37858 Boropinic Acid (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid CHEMBL218105 10682896 262.12 -4.032 3.09 3.326 4.0 1.0 55.76 6.0 1.0 InChI=1S/C15H18O4/c1-11(2)8-9-19-13-6-4-12(5-7-15(16)17)10-14(13)18-3/h4-8,10H,9H2,1-3H3,(H,16,17)/b7-5+ DFEYQZMFSVQTGR-FNORWQNLSA-N COc1cc(/C=C/C(=O)O)ccc1OCC=C(C)C NPC37992 Isobutylalkannin [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate CHEMBL453856 5318520 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/t16-/m0/s1 BVRYLTBIGIAADD-INIZCTEOSA-N CC(=CC[C@@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)C(C)C)C NPC38296 Inflexarabdonin G n.a. CHEMBL225488 44421637 418.24 -3.704 2.545 2.532 6.0 1.0 89.9 4.0 4.0 InChI=1S/C24H34O6/c1-12-15-9-16(29-13(2)25)20-23(6)17(7-8-24(20,11-15)21(12)28)22(4,5)19(10-18(23)27)30-14(3)26/h15-20,27H,1,7-11H2,2-6H3/t15-,16+,17-,18+,19+,20+,23+,24-/m1/s1 BWMMHCUVAKMATG-LRTRCRMZSA-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[C@@H]4O)OC(=O)C)OC(=O)C NPC38350 Beta-Elemonic Acid (2S)-6-methyl-2-[(5S,10S,13S,14S,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-5-enoic acid CHEMBL566929 24721570 454.34 -4.472 4.696 7.139 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/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,28+,29-,30+/m0/s1 XLPAINGDLCDYQV-DXXDIINSSA-N CC(=CCC[C@@H]([C@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C NPC38392 Cynaropicrin [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate CHEMBL374146 119093 346.14 -2.432 1.124 0.419 6.0 2.0 93.06 4.0 3.0 InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 KHSCYOFDKADJDJ-NQLMQOPMSA-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)OC(=O)C(=C)CO NPC38423 KONRSXDGNUZJIJ-QXRHLGINSA-N n.a. n.a. 86295613 558.39 -5.067 4.803 7.788 6.0 3.0 104.06 15.0 4.0 InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-22(2)20-33-23(3)18-26-28(32(26,4)5)25(30(33)38)19-24(21-35)29(37)34(31,33)39/h19-20,23,25-26,28-29,31,35,37,39H,6-18,21H2,1-5H3/t23-,25+,26-,28+,29-,31+,33+,34+/m1/s1 KONRSXDGNUZJIJ-QXRHLGINSA-N CCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[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 NPC38468 KTEXNACQROZXEV-PVLRGYAZSA-N n.a. CHEMBL388727 7251185 248.14 -4.223 2.822 3.088 3.0 0.0 38.83 0.0 3.0 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 KTEXNACQROZXEV-PVLRGYAZSA-N C/C/1=C\CC[C@]2(C)[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)O2 NPC38473 Salvianolic Acid A (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid CHEMBL457077 5281793 494.12 -3.203 2.494 2.998 10.0 7.0 184.98 9.0 3.0 InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1 YMGFTDKNIWPMGF-UCPJVGPRSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O NPC38664 Glyasperin D 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol CHEMBL1563332 480860 370.18 -3.513 3.775 5.183 5.0 2.0 68.15 5.0 3.0 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-/m0/s1 DDMAUIOCNQXFHL-AWEZNQCLSA-N CC(=CCc1c(cc2c(C[C@@H](CO2)c2ccc(cc2O)O)c1OC)OC)C NPC38874 6,7-Dihydroxy-4-Phenylcoumarin 6,7-dihydroxy-4-phenylchromen-2-one CHEMBL1255818 5320203 254.06 -3.419 2.748 2.724 4.0 2.0 70.67 1.0 3.0 InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H TZRNJQYCOSMOJS-UHFFFAOYSA-N O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O NPC3898 DSDQYPOXSDSSCO-UHFFFAOYSA-N n.a. CHEMBL184182 n.a. 474.17 -6.183 3.521 4.891 7.0 0.0 95.97 8.0 4.0 InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,31H,14-15H2,1-4H3 DSDQYPOXSDSSCO-UHFFFAOYSA-N COc1c(cc(c2c1cccc2)OC)C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C NPC38996 Endiandrin B 4-[(1R,2S,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol CHEMBL517222 25242508 328.17 -3.949 4.126 4.232 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+ QDBUCXMBHJMGCN-JARDSOJUSA-N COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H]([C@@H]1c1ccc(c(c1)OC)O)C NPC3906 VKPVZFOUXUQJMW-FHSNZYRGSA-N n.a. CHEMBL527025 244898 399.17 -2.608 0.926 2.102 7.0 1.0 86.58 5.0 4.0 InChI=1S/C22H25NO6/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/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1 VKPVZFOUXUQJMW-FHSNZYRGSA-N COC1=C[C@H]2[C@@H](C1=O)C1=C2c2c(CC[C@@H]1N=C(O)C)cc(c(c2OC)OC)OC NPC39167 Isodesacetyluvaricin (2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL484529 44591854 606.49 -6.849 5.333 10.584 6.0 3.0 92.29 25.0 3.0 InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32-,33-,34-,35-,36-/m1/s1 URLVCROWVOSNPT-JOZNLICQSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@H](OC1=O)C)O)O NPC392 4-[2-[(1R,5R,8As)-5,8A-Dimethyl-2-Methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-1-Yl]Ethyl]-2H-Furan-5-One 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL1316546 24980083 480.27 -3.46 2.6 2.184 8.0 5.0 132.75 7.0 4.0 InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19?,20-,21+,22-,24-,25+,26+/m1/s1 YGCYRQKJYWQXHG-XWISJEPMSA-N OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3(C2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC39211 Chikusetsusaponin-Iva 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]-3,4,5-trihydroxyoxane-2-carboxylate CHEMBL502145 44566502 850.51 -4.422 4.353 4.779 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-/m0/s1 UMELIPOCPCVHGJ-GUQBEPFPSA-N CCCCOC(=O)[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)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 NPC39361 Vitexdoin B 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-methoxynaphthalene-2-carbaldehyde CHEMBL1079037 44478948 324.1 -4.267 2.995 3.451 5.0 2.0 75.99 4.0 3.0 InChI=1S/C19H16O5/c1-23-17-9-12(3-5-15(17)21)14-8-11(10-20)7-13-4-6-16(22)19(24-2)18(13)14/h3-10,21-22H,1-2H3 HWWOGKWMIOQRRX-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(cc2ccc(c(c12)OC)O)C=O NPC39409 Buellin methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate CHEMBL1079644 44614015 434.01 -6.286 4.0 5.371 6.0 1.0 74.22 6.0 2.0 InChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3 OYHGZQVOFWBBGE-UHFFFAOYSA-N COc1c(Cl)c(C)c(c(c1Cl)O)Oc1cc(OC)c(c(c1C(=O)OC)C)Cl NPC39426 Genistein 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CHEMBL44 5280961 270.05 -3.44 2.577 2.506 5.0 3.0 90.9 1.0 3.0 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O NPC40138 PDCNPZNDXUXVKI-URAILZDISA-N n.a. CHEMBL2376820 73350391 604.23 -3.994 2.737 3.762 10.0 3.0 144.28 6.0 8.0 InChI=1S/C34H36O10/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/h5-14,18-19,22-23,25-27,29,35,38-39H,1,15-16H2,2-4H3/t18-,19+,22+,23-,25+,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1 PDCNPZNDXUXVKI-URAILZDISA-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)c1ccccc1 NPC40170 Cochlioquinone B (3R,4aR,6aR,12aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione CHEMBL2288169 182083 472.28 -3.852 3.368 4.253 6.0 3.0 96.22 4.0 4.0 InChI=1S/C28H40O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13,15-16,20-22,32H,8-12,14H2,1-7H3/t15-,16-,20+,21+,22+,27+,28+/m0/s1 NTPNSKLZWVYKGK-WWURSIHSSA-N CC[C@@H](C(=O)[C@H](C1=CC(=O)C2=C(C1=O)O[C@]1([C@H](C2)[C@@]2(C)CC[C@@H](O[C@@H]2CC1)C(O)(C)C)C)C)C NPC40352 Dihydrocubebin (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol CHEMBL486597 193042 358.14 -4.544 2.776 2.996 6.0 2.0 77.38 7.0 4.0 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1 JKCVMTYNARDGET-HOTGVXAUSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 NPC40389 N-Allylnorgalanthamine n.a. CHEMBL399515 44447598 313.17 -2.062 1.388 2.152 4.0 1.0 41.93 3.0 4.0 InChI=1S/C19H23NO3/c1-3-9-20-10-8-19-7-6-14(21)11-16(19)23-18-15(22-2)5-4-13(12-20)17(18)19/h3-7,14,16,21H,1,8-12H2,2H3/t14-,16-,19-/m0/s1 BQESVZIPHFRYNG-QOKNQOGYSA-N C=CCN1CC[C@@]23c4c(C1)ccc(c4O[C@H]3C[C@H](C=C2)O)OC NPC40394 Uvaol (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol CHEMBL399873 92802 442.38 -5.507 5.22 6.621 2.0 2.0 40.46 1.0 5.0 InChI=1S/C30H50O2/c1-19-10-15-30(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/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 XUARCIYIVXVTAE-ZAPOICBTSA-N OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C NPC40496 Michellamine A (1R,3R)-5-[3-[4-[(1R,3R)-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 CHEMBL295292 454909 756.34 -5.045 3.802 8.143 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-/m1/s1 GMLBVLXDRNJFGR-MOUTVQLLSA-N COc1cc(C)cc2c1c(O)c(cc2c1c(O)cc(c2c1C[C@@H](C)N[C@@H]2C)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C NPC40663 Domoic Acid (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid CHEMBL1232313 5282253 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+/m1/s1 VZFRNCSOCOPNDB-AOKDLOFSSA-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 NPC40702 KLAGYIBJNXLDTL-UHFFFAOYSA-N n.a. CHEMBL487203 5488919 330.04 -4.849 1.863 1.544 8.0 2.0 119.34 2.0 4.0 InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3 KLAGYIBJNXLDTL-UHFFFAOYSA-N COc1c(cc2c3c4c(cc(c(c4oc2=O)OC)O)c(=O)oc13)O NPC40818 Tangeretin 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL73930 68077 372.12 -4.58 2.944 3.232 7.0 0.0 76.36 6.0 3.0 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 ULSUXBXHSYSGDT-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)OC NPC40942 JQNSUDIGIIGIOL-UHFFFAOYSA-N n.a. n.a. 5317478 352.13 -3.277 3.006 5.049 5.0 2.0 79.9 4.0 3.0 InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3 JQNSUDIGIIGIOL-UHFFFAOYSA-N CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)OC)O)C NPC41178 Tetrahydroberberine n.a. CHEMBL275097 34458 339.15 -2.468 3.056 2.956 5.0 0.0 40.16 2.0 5.0 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 VZTUIEROBZXUFA-UHFFFAOYSA-N COc1ccc2CC3c4cc5c(cc4CCN3Cc2c1OC)OCO5 NPC41326 Coumestrol 3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one CHEMBL30707 5281707 268.04 -4.123 2.908 3.043 5.0 2.0 83.81 0.0 4.0 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H ZZIALNLLNHEQPJ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O NPC41409 Ethyl Fumarate (E)-4-ethoxy-4-oxobut-2-enoic acid CHEMBL1771637 5358902 144.04 -1.287 0.51 0.53 4.0 1.0 63.6 4.0 0.0 InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+ XLYMOEINVGRTEX-ONEGZZNKSA-N CCOC(=O)/C=C/C(=O)O NPC4154 Phloroglucinol benzene-1,3,5-triol CHEMBL473159 359 126.03 -0.185 0.752 0.313 3.0 3.0 60.69 0.0 1.0 InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H QCDYQQDYXPDABM-UHFFFAOYSA-N Oc1cc(O)cc(c1)O NPC41577 Cycloartanol n.a. CHEMBL225763 12760132 428.4 -6.974 6.31 8.404 1.0 1.0 20.23 5.0 5.0 InChI=1S/C30H52O/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/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 YABASAWVVRQMEU-YBXTVTTCSA-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)CC[C@@H](C2(C)C)O)C)C)C NPC41594 Propoxur (2-propan-2-yloxyphenyl) N-methylcarbamate CHEMBL446060 4944 209.11 -2.365 2.352 1.786 4.0 1.0 47.56 5.0 1.0 InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N CN=C(Oc1ccccc1OC(C)C)O NPC41598 Gambogellic Acid n.a. CHEMBL1241412 52945437 628.3 -3.327 3.861 7.392 8.0 2.0 119.36 6.0 8.0 InChI=1S/C38H44O8/c1-18(2)9-10-23-31-27(24-17-36(8,44-31)13-12-22(24)19(3)4)30(40)28-29(39)25-15-21-16-26-35(6,7)46-37(33(21)41,14-11-20(5)34(42)43)38(25,26)45-32(23)28/h9,11,15,21-22,24,26,40H,3,10,12-14,16-17H2,1-2,4-8H3,(H,42,43)/b20-11-/t21-,22?,24?,26-,36-,37+,38-/m1/s1 NVYMXCXFPJLTOZ-KEUVWPIWSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@]1(C)CCC(C2C1)C(=C)C)O)C NPC41719 Karanjin 3-methoxy-2-phenylfuro[2,3-h]chromen-4-one CHEMBL208484 100633 292.07 -5.007 3.293 3.992 4.0 0.0 52.58 2.0 4.0 InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 LKPQNZRGGNOPPU-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc1c2cco1)c1ccccc1 NPC417745 YYVYAPXYZVYDHN-UHFFFAOYSA-N n.a. n.a. 6763 189.1 0.229 -1.025 -1.58 5.0 4.0 84.16 1.0 2.0 InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H YYVYAPXYZVYDHN-UHFFFAOYSA-N c1ccc2c(-c3ccccc3C(=O)C2=O)c1 NPC418074 WURBFLDFSFBTLW-UHFFFAOYSA-N n.a. n.a. 8651 210.07 -3.772 2.752 2.745 2.0 0.0 34.14 3.0 2.0 InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H WURBFLDFSFBTLW-UHFFFAOYSA-N c1ccc(cc1)C(=O)C(=O)c1ccccc1 NPC41880 Acetoxybonducellpin C methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate CHEMBL463938 10742713 462.23 -4.007 2.462 2.836 8.0 1.0 112.27 6.0 4.0 InChI=1S/C25H34O8/c1-13(26)32-18-12-25(29)23(3,4)9-7-19(33-14(2)27)24(25,5)16-11-17-15(8-10-31-17)20(21(16)18)22(28)30-6/h8,10,16,18-21,29H,7,9,11-12H2,1-6H3/t16-,18-,19-,20+,21-,24-,25+/m0/s1 VWWBNOKRESJKKB-QKLQQXTASA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)C[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O NPC42372 3-Formylindole 1H-indole-3-carbaldehyde CHEMBL147741 10256 145.05 -2.563 1.938 2.02 2.0 1.0 32.86 1.0 2.0 InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)C=O NPC42477 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine (2E,4E,8Z)-1-piperidin-1-yltetradeca-2,4,8-trien-1-one CHEMBL2442643 11173777 289.24 -3.583 3.657 3.998 2.0 0.0 20.31 10.0 1.0 InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3/b7-6-,11-10+,16-13+ DHGGORSOUREXQR-INAOPUJYSA-N CCCCC/C=C\CC/C=C/C=C/C(=O)N1CCCCC1 NPC42483 Carbendazim methyl N-(1H-benzimidazol-2-yl)carbamate CHEMBL70971 25429 191.07 -1.829 1.644 1.391 5.0 2.0 70.24 2.0 2.0 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N COC(=Nc1nc2ccccc2[nH]1)O NPC42658 Tripdiolide n.a. CHEMBL486403 294491 376.15 -4.423 1.756 2.061 7.0 3.0 111.42 1.0 7.0 InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 PUJWFVBVNFXCHZ-SQEQANQOSA-N CC(C)[C@]12[C@H]([C@H]3[C@]4([C@@]5(C)C[C@@H](C6=C(COC6=O)[C@@H]5C[C@H]5[C@]4([C@@H]1O)O5)O)O3)O2 NPC42663 YJRWQNIRFXVBRB-VMPREFPWSA-N n.a. CHEMBL507220 3084718 608.29 -5.343 3.971 5.967 8.0 1.0 72.86 3.0 8.0 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-VMPREFPWSA-N CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)cc(c(c2O3)O)OC)OC)OC NPC42670 ZABRUXSLNOYHLJ-QQIHNUQVSA-N n.a. CHEMBL448177 15118545 548.26 -3.402 1.571 2.66 10.0 5.0 159.05 2.0 7.0 InChI=1S/C29H40O10/c1-14-7-23(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)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29+/m1/s1 ZABRUXSLNOYHLJ-QQIHNUQVSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)C NPC42716 Maackiain n.a. CHEMBL334918 91510 284.07 -4.53 2.953 2.947 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-/m0/s1 HUKSJTUUSUGIDC-ZBEGNZNMSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 NPC42793 Verapamil 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CHEMBL6966 2520 454.28 -3.678 3.357 3.334 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 SGTNSNPWRIOYBX-UHFFFAOYSA-N CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c1ccc(c(c1)OC)OC NPC43069 Codeine (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol CHEMBL485 5284371 299.15 -2.147 1.044 1.767 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-DNJOTXNNSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C NPC43246 Uridine 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione CHEMBL100259 6029 244.07 -0.446 -1.812 -1.709 8.0 4.0 124.78 2.0 2.0 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 DRTQHJPVMGBUCF-XVFCMESISA-N c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(=O)nc1O NPC43264 Daminozide 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CHEMBL2164243 15331;72200802 160.08 -0.178 -1.059 -1.625 5.0 2.0 69.64 5.0 0.0 InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) NOQGZXFMHARMLW-UHFFFAOYSA-N CN(N=C(CCC(=O)O)O)C NPC43300 Lupenone (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one CHEMBL486393 92158 424.37 -6.382 6.014 6.496 1.0 0.0 17.07 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/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 GRBHNQFQFHLCHO-BHMAJAPKSA-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)CCC(=O)C1(C)C)C NPC43304 Gnidilatidin n.a. CHEMBL504425 5358691 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-NSCQCFIPSA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 NPC4341 NDGSLRUFUIEVLM-HDWLWNEUSA-N n.a. CHEMBL412737 10461751 636.26 -4.547 2.953 4.592 11.0 0.0 140.73 13.0 5.0 InChI=1S/C35H40O11/c1-20-17-27(44-31(39)24-13-9-7-10-14-24)30(43-23(4)38)34(19-41-21(2)36)28(45-32(40)25-15-11-8-12-16-25)18-26-29(42-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1 NDGSLRUFUIEVLM-HDWLWNEUSA-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)OC(=O)C)OC(=O)c1ccccc1 NPC4370 Polygodial (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde CHEMBL254550 72503 234.16 -3.151 2.983 3.213 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-KCQAQPDRSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O NPC43850 Kanamycin (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol CHEMBL1384 6032 484.24 -0.427 -2.612 -3.578 15.0 15.0 282.61 6.0 3.0 InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 SBUJHOSQTJFQJX-NOAMYHISSA-N C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CN)O1)O)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)N)O)N NPC43872 (2R,3S,4S,10Bs)-3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One (2R,3S,4S,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one CHEMBL1512567 24982180 328.08 -1.519 -0.156 -0.367 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-KRGNRWPNSA-N COc1c(cc2c(c1O)[C@H]1C([C@H]([C@@H]([C@@H](CO)O1)O)O)OC2=O)O NPC43945 Menadione 2-methylnaphthalene-1,4-dione CHEMBL590 4055 172.05 -3.221 1.966 2.196 2.0 0.0 34.14 0.0 2.0 InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 MJVAVZPDRWSRRC-UHFFFAOYSA-N O=C1C=C(C)C(=O)c2c1cccc2 NPC44004 Repin [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-2-methyloxirane-2-carboxylate CHEMBL485807 14466529 362.14 -3.547 1.485 1.2 7.0 1.0 97.89 3.0 5.0 InChI=1S/C19H22O7/c1-8-4-11(25-17(22)18(3)6-23-18)13-9(2)16(21)26-15(13)14-10(8)5-12(20)19(14)7-24-19/h10-15,20H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18-,19+/m0/s1 HQZJODBJOBTCPI-BQPPTCRNSA-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@]1(C)CO1 NPC44063 Prednisolone Acetate [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate CHEMBL1152 5834 402.2 -4.104 2.249 2.487 6.0 2.0 100.9 4.0 4.0 InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 LRJOMUJRLNCICJ-JZYPGELDSA-N CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](C[C@]12C)O)O NPC44260 1,2,6-Tri-O-Galloyl-Beta-D-Glucose [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL447974 440308 636.1 -2.638 0.517 1.217 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)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 LLENXGNWVNSBQG-VFTFQOQOSA-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)O)O NPC44270 2,4-Dibromo-6-(2,4-Dibromophenoxy)Phenol 2,4-dibromo-6-(2,4-dibromophenoxy)phenol CHEMBL254576 4563 497.71 -6.585 2.685 5.709 2.0 1.0 29.46 2.0 2.0 InChI=1S/C12H6Br4O2/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,17H QEPYTQFGTBSZQY-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1cc(Br)cc(c1O)Br NPC44363 Olealdehyde (Z)-octadec-9-enal CHEMBL486980 5364492 266.26 -3.326 4.229 5.91 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-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC=O NPC44573 (E)-3-(2,3,4-Trimethoxyphenyl)-1-(2,4,6-Trimethoxyphenyl)Prop-2-En-1-One (E)-3-(2,3,4-trimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CHEMBL595815 10862032 388.15 -4.981 3.038 2.838 7.0 0.0 72.45 9.0 2.0 InChI=1S/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3/b9-7+ LUGJWTLKPPWJAI-VQHVLOKHSA-N COc1cc(c(C(=O)/C=C/c2ccc(c(c2OC)OC)OC)c(c1)OC)OC NPC44773 Olivacine 1,5-dimethyl-6H-pyrido[4,3-b]carbazole CHEMBL306472 5281407 246.12 -5.134 3.954 4.538 2.0 1.0 28.68 0.0 4.0 InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 ZIXGXMMUKPLXBB-UHFFFAOYSA-N Cc1nccc2c1cc1c3ccccc3[nH]c1c2C NPC4481 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-3,6,7,8-Tetramethoxychromen-4-One 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one CHEMBL18351 369954 404.11 -4.199 2.439 2.68 9.0 2.0 116.82 6.0 3.0 InChI=1S/C20H20O9/c1-24-11-7-6-9(8-10(11)21)15-17(25-2)13(22)12-14(23)18(26-3)20(28-5)19(27-4)16(12)29-15/h6-8,21,23H,1-5H3 GVLMRDDSMVCWKB-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC NPC44899 3Beta-O-(Beta-D-Sarmentosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-20-(22)-Enolide [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CHEMBL413068 44425149 576.33 -4.651 3.62 4.205 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+/m1/s1 JLPDBLFIVFSOCC-YANMAMTOSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C NPC44963 Hyperforin (1R,5R,6R,7S)-2-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-2-ene-4,9-dione CHEMBL501711 441298 536.39 -5.16 6.701 8.875 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/t27-,33+,34+,35-/m0/s1 KGSZHKRKHXOAMG-HQKKAZOISA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=C(CC=C(C)C)C(=O)[C@@]1(C(=O)C(C)C)C2=O)O)C NPC45040 4-[(4-Hydroxyphenyl)Methyl]Phenol 4-[(4-hydroxyphenyl)methyl]phenol CHEMBL138061 12111 200.08 -2.404 2.707 2.713 2.0 2.0 40.46 2.0 2.0 InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2 PXKLMJQFEQBVLD-UHFFFAOYSA-N Oc1ccc(cc1)Cc1ccc(cc1)O NPC45112 Cryptophycin 38 (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL450143 10699481 654.27 -5.594 3.884 5.25 10.0 1.0 132.89 8.0 4.0 InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31+,32+/m1/s1 PSNOPSMXOBPNNV-PJIUNSFYSA-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@@H]1O[C@H]1c1ccccc1)C NPC45146 1,3,6,7-Tetrahydroxy-2-(2-Methylbut-3-En-2-Yl)-8-(3-Methylbut-2-Enyl)Xanthen-9-One 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)xanthen-9-one CHEMBL249948 44156959 396.16 -3.212 2.685 5.639 6.0 4.0 111.13 4.0 3.0 InChI=1S/C23H24O6/c1-6-23(4,5)19-13(24)9-16-18(22(19)28)21(27)17-12(8-7-11(2)3)20(26)14(25)10-15(17)29-16/h6-7,9-10,24-26,28H,1,8H2,2-5H3 UVBQFJQAVCIWKR-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)O)(C)C NPC45165 Ononin 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL465980 442813 430.13 -4.116 1.727 1.395 9.0 4.0 138.82 5.0 4.0 InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 MGJLSBDCWOSMHL-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC45256 BLUAFEHZUWYNDE-UHFFFAOYSA-N n.a. CHEMBL345083 2240 282.15 -4.713 3.058 3.161 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 BLUAFEHZUWYNDE-UHFFFAOYSA-N CC1CCC2C(C)C(=O)OC3C42C1CCC(C)(O3)OO4 NPC453583 ADDGUHVEJPNWQZ-GJKIWTKTSA-N n.a. CHEMBL311251 6440548 789.34 -4.63 2.641 3.403 14.0 3.0 212.39 13.0 6.0 InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1 ADDGUHVEJPNWQZ-GJKIWTKTSA-N C/C=C(\C)/C(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C(=O)[C@@H](C(=C1C)C2(C)C)O)OC(=O)c1ccccc1)O)O)O NPC45459 Oxitriptan (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid CHEMBL350221 439280;6971044 220.08 -2.255 -0.316 -1.906 5.0 5.0 99.34 3.0 2.0 InChI=1S/C11H12N2O3/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)/t9-/m0/s1 LDCYZAJDBXYCGN-VIFPVBQESA-N OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N NPC4574 Ergosterol Peroxide n.a. CHEMBL434750 5351516 428.33 -6.203 4.98 6.038 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/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 VXOZCESVZIRHCJ-KGHQQZOUSA-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=C/[C@@H](C(C)C)C)C)C)C=C3)C NPC45849 3'-O-Methyl-5'-Hydroxydiplacone (2S)-2-(3,4-dihydroxy-5-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL463675 24824762 454.2 -3.454 3.486 5.449 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)12-22-24(25(17)30)19(28)13-21(33-22)16-10-20(29)26(31)23(11-16)32-4/h6,8,10-12,21,27,29-31H,5,7,9,13H2,1-4H3/b15-8+/t21-/m0/s1 UKCODVXNYJFPIN-OMKLEDIQSA-N CC(=CCC/C(=C/Cc1c(cc2c(C(=O)C[C@@H](c3cc(c(c(c3)OC)O)O)O2)c1O)O)/C)C NPC461214 AFPRJLBZLPBTPZ-UHFFFAOYSA-N n.a. n.a. 6724 182.04 -4.543 2.65 2.677 2.0 0.0 34.14 0.0 3.0 InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H AFPRJLBZLPBTPZ-UHFFFAOYSA-N c1cc2cccc3c2c(c1)C(=O)C3=O NPC46190 Dioscin n.a. CHEMBL507001 119245 868.48 -4.088 2.759 3.232 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-/m1/s1 VNONINPVFQTJOC-ZGXDEBHDSA-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 NPC462099 PCOBBVZJEWWZFR-UHFFFAOYSA-N n.a. n.a. 121892 303.14 -3.259 2.775 2.736 5.0 4.0 76.38 7.0 2.0 InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21) PCOBBVZJEWWZFR-UHFFFAOYSA-N CCOC(=Nc1ccc(cc1N)NCc1ccc(cc1)F)O NPC462686 CZQHHVNHHHRRDU-UHFFFAOYSA-N n.a. n.a. 3973 307.12 -4.784 3.143 3.563 4.0 0.0 42.68 2.0 4.0 InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 CZQHHVNHHHRRDU-UHFFFAOYSA-N c1ccc(cc1)c1cccc2c(=O)cc(N3CCOCC3)oc12 NPC46274 Cyanidin 2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol CHEMBL404515 128861 287.06 -3.432 2.83 2.895 6.0 5.0 112.45 1.0 3.0 InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 VEVZSMAEJFVWIL-UHFFFAOYSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O NPC46451 Sanguinarium n.a. CHEMBL417799 5154 332.09 -8.561 3.513 5.224 5.0 0.0 40.8 0.0 6.0 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 INVGWHRKADIJHF-UHFFFAOYSA-N C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 NPC46565 Hinokitiol hydron;7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olate CHEMBL48310 71773484;3611 164.08 -2.014 1.59 1.919 2.0 1.0 37.3 1.0 1.0 InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) FUWUEFKEXZQKKA-UHFFFAOYSA-N CC(c1cccc(c(=O)c1)O)C NPC4665 3,4-Dihydroxyphenylacetic Acid 2-(3,4-dihydroxyphenyl)acetic acid CHEMBL1284 547 168.04 0.037 0.491 0.563 4.0 3.0 77.76 2.0 1.0 InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CFFZDZCDUFSOFZ-UHFFFAOYSA-N OC(=O)Cc1ccc(c(c1)O)O NPC468984 Ampicillin n.a. CHEMBL174 6249;7048611 332.24 -4.581 3.912 4.842 3.0 0.0 35.53 3.0 3.0 InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 AVKUERGKIZMTKX-NJBDSQKTSA-N N[C@@H](C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)O)c1ccccc1 NPC468994 MWWSFMDVAYGXBV-RUELKSSGSA-N n.a. n.a. 443939 543.17 -2.69 0.689 1.76 12.0 9.0 212.39 5.0 5.0 InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1 MWWSFMDVAYGXBV-RUELKSSGSA-N C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c1c(c1c(C(=O)c3cccc(c3C1=O)OC)c2O)O)(C(=O)CO)O)N)O.Cl NPC469330 1400W N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide CHEMBL107251 1433 570.25 -4.593 2.737 3.752 10.0 0.0 135.41 8.0 5.0 InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) RODUKNYOEVZQPR-UHFFFAOYSA-N NCc1cccc(c1)CNC(=N)C NPC469384 Methyl (1S,4As,7R,7As)-1-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-4'-[(R)-Hydroxy-(4-Hydroxy-3-Methoxyphenyl)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-hydroxy-3-methoxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate CHEMBL1077223 46881624 262.12 -2.492 2.13 2.038 4.0 3.0 73.83 2.0 2.0 InChI=1S/C29H32O15/c1-12(30)40-11-19-22(33)23(34)24(35)28(42-19)43-27-20-14(16(10-41-27)25(36)39-3)6-7-29(20)9-15(26(37)44-29)21(32)13-4-5-17(31)18(8-13)38-2/h4-10,14,19-24,27-28,31-35H,11H2,1-3H3/t14-,19-,20-,21-,22-,23+,24-,27+,28+,29-/m1/s1 UJGUSKGCTXMCER-LPWQJEQNSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](c1ccc(c(c1)OC)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC469488 FEEUXYPVADGATE-WIHGOMMQSA-N n.a. CHEMBL1080348 46878988 396.14 -3.529 -0.238 0.428 9.0 4.0 150.59 0.0 5.0 InChI=1S/C19H24O9/c1-7-11(21)19(26)15-16(2)8(3-4-9(20)12(16)22)5-10-17(15,6-27-19)18(7,25)13(23)14(24)28-10/h3-4,7-8,10-13,15,21-23,25-26H,5-6H2,1-2H3/t7-,8+,10+,11+,12+,13-,15+,16+,17+,18-,19+/m0/s1 FEEUXYPVADGATE-WIHGOMMQSA-N O=C1C=C[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]([C@H]3O)C)O)O NPC469641 4Alpha,5Alpha,8Alpha,11Alphah-3-Oxoguai-1(10)-En-12,8-Olide-7Alpha-Diol (1S,3aR,8S,8aS,9aR)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione CHEMBL1095576 46886754 248.14 -3.23 2.758 3.143 3.0 0.0 43.37 0.0 3.0 InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11+,13+/m0/s1 JNXOQTZXOHWPCJ-AZRBTLBLSA-N C[C@@H]1C(=O)O[C@H]2[C@@H]1C[C@H]1[C@@H](C)CC(=O)C1=C(C2)C NPC469643 4Alpha,5Alpha,8Alpha,11Betah-3-Oxoguai-1(10)-En-12,8-Olide-7Beta-Diol (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione CHEMBL1095899 46886772 248.14 -2.694 2.484 2.866 3.0 0.0 43.37 0.0 3.0 InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-,13+/m0/s1 JNXOQTZXOHWPCJ-LFUTUZGBSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1C[C@H]1[C@@H](C)CC(=O)C1=C(C2)C NPC469647 XCZMBPWIQJRZDE-VSHBPWGQSA-N n.a. CHEMBL1096215 46886773 594.32 -4.741 3.709 5.854 8.0 3.0 130.36 13.0 5.0 InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1 XCZMBPWIQJRZDE-VSHBPWGQSA-N CCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)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 NPC469648 KBXOCBVKFIYVKH-BTHANARXSA-N n.a. CHEMBL1096216 46886774 580.3 -4.707 3.496 5.436 8.0 3.0 130.36 12.0 5.0 InChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3/t24-,25-,26+,28+,32+,33+,34-/m0/s1 KBXOCBVKFIYVKH-BTHANARXSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)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 NPC469722 Melodinine K n.a. CHEMBL1163260 46850181 702.34 -3.332 3.092 3.289 10.0 1.0 113.26 6.0 11.0 InChI=1S/C42H46N4O6/c1-5-39-12-9-15-45-16-13-42(37(39)45)26-18-22-29(19-28(26)44-32(42)23(20-39)35(48)50-3)52-31-30(22)46-17-14-41-25-10-7-8-11-27(25)43-33(41)24(36(49)51-4)21-40(6-2,34(31)47)38(41)46/h7-12,18-19,30-31,34,37-38,43-44,47H,5-6,13-17,20-21H2,1-4H3/t30-,31+,34-,37+,38+,39+,40-,41+,42+/m1/s1 YQIMTIRTIOECPN-HEBOQUGASA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc1c(c3)O[C@H]2[C@@H]1N1CC[C@@]34[C@@H]1[C@]([C@@H]2O)(CC)CC(=C3Nc1c4cccc1)C(=O)OC NPC469729 DZEDOCQBLMZSHN-WPHQSEFKSA-N n.a. CHEMBL1163894 46906463 362.21 -4.509 2.444 1.983 5.0 2.0 75.99 1.0 6.0 InChI=1S/C21H30O5/c1-10-11-8-12(22)15-20-7-5-6-19(2,3)13(20)9-14(26-18(20)25-4)21(15,16(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 DZEDOCQBLMZSHN-WPHQSEFKSA-N CC1(CCCC23C1CC(C45C2C(CC(C4O)C(=C)C5=O)O)OC3OC)C NPC469744 YGEWOUKODMKTSV-ZWLHMAERSA-N n.a. CHEMBL1165494 46906464 376.22 -4.625 2.7 2.389 5.0 2.0 75.99 2.0 6.0 InChI=1S/C22H32O5/c1-5-26-19-21-8-6-7-20(3,4)14(21)10-15(27-19)22-16(21)13(23)9-12(18(22)25)11(2)17(22)24/h12-16,18-19,23,25H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,16-,18+,19-,21-,22+/m0/s1 YGEWOUKODMKTSV-ZWLHMAERSA-N CCOC1C23CCCC(C2CC(O1)C45C3C(CC(C4O)C(=C)C5=O)O)(C)C NPC469748 Triptonine B n.a. CHEMBL1169612 49798766 947.31 -3.785 0.268 1.018 23.0 2.0 316.35 11.0 6.0 InChI=1S/C44H53NO22/c1-18-10-11-27(50)25(14-28(51)58-9)38(54)60-17-43-35(63-22(5)48)31(65-37(18)53)29-33(62-21(4)47)44(43)42(8,57)34(32(61-20(3)46)36(43)64-23(6)49)66-40(56)30(52)19(2)24-12-13-45-15-26(24)39(55)59-16-41(29,7)67-44/h12-13,15,18-19,25,29-36,52,57H,10-11,14,16-17H2,1-9H3/t18-,19+,25+,29+,30+,31+,32-,33+,34-,35+,36-,41-,42-,43+,44-/m0/s1 CSJIHBJWGQPLPI-LUBZDXBGSA-N CC1CCC(=O)C(C(=O)OCC23C(C(C4C(C25C(C(C(C3OC(=O)C)OC(=O)C)OC(=O)C(C(C6=C(C=NC=C6)C(=O)OCC4(O5)C)C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC NPC469789 NCWMGOWQXJDECU-CNFQUTTOSA-N n.a. CHEMBL1172382 49799448 472.25 -3.705 2.332 2.981 7.0 2.0 113.43 2.0 6.0 InChI=1S/C27H36O7/c1-12-9-21(33-24(31)13(12)2)26(4,32)18-7-5-16-14-11-22-27(34-22)19(29)8-6-17(28)23(27)15(14)10-20(30)25(16,18)3/h6,8,14-16,18-23,29-30,32H,5,7,9-11H2,1-4H3/t14-,15+,16+,18+,19+,20-,21-,22-,23+,25+,26+,27-/m1/s1 NCWMGOWQXJDECU-CNFQUTTOSA-N CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(C(CC4C3CC5C6(C4C(=O)C=CC6O)O5)O)C)O)C NPC469895 Oseltamivir ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate CHEMBL1229 65028 312.2 -1.792 1.545 1.029 6.0 3.0 90.65 9.0 1.0 InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 VSZGPKBBMSAYNT-RRFJBIMHSA-N CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N=C(C)O)N)C(=O)OCC NPC469933 Mesuagenin B 5-hydroxy-2-methyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one CHEMBL1277588 13917758 472.22 -5.006 4.824 7.296 5.0 1.0 76.74 7.0 4.0 InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)21-14-16-30(5,15-10-11-18(2)3)35-28(21)24-22(17-23(31)34-29(24)25)20-12-8-7-9-13-20/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3 GEYVIFNRNUBPHZ-UHFFFAOYSA-N CCC(C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)CCC=C(C)C)C NPC469955 DDHWWLULUFLVOI-WBPRFABPSA-N n.a. CHEMBL134227 455258 446.17 -4.157 4.634 6.468 6.0 0.0 74.97 3.0 5.0 InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23+/m1/s1 DDHWWLULUFLVOI-WBPRFABPSA-N CC(=O)O[C@H]1[C@H](C)[C@@H](C)Oc2c1c1oc(=O)cc(c1c1c2C=CC(O1)(C)C)c1ccccc1 NPC469965 7,8-Dihydrocalanolide B n.a. CHEMBL138469 65061 372.19 -4.098 4.099 5.576 5.0 1.0 68.9 2.0 4.0 InChI=1S/C22H28O5/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/h10-12,18,24H,6-9H2,1-5H3/t11-,12-,18-/m0/s1 YPUTYHJWWMYIGF-PZROIBLQSA-N CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(C(C(O4)C)C)O NPC469972 Lamivudine 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one CHEMBL141 60825 229.05 -0.795 -1.632 -2.025 6.0 3.0 91.1 2.0 2.0 InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 JTEGQNOMFQHVDC-NKWVEPMBSA-N c1cn([C@@H]2CS[C@H](CO)O2)c(nc1=N)O NPC469978 Sid14737105 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-one CHEMBL1606959 147354 261.14 -3.413 2.257 2.604 4.0 0.0 38.77 4.0 3.0 InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2 DJXZMJWCDITTEO-UHFFFAOYSA-N O=C(c1ccc2c(c1)OCO2)CCN1CCCCC1 NPC470003 Sid4253497 sodium;(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate CHEMBL164269 23705698 365.11 -3.429 -0.168 0.882 7.0 2.0 115.48 4.0 4.0 InChI=1S/C20H18N2O5.Na/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17;/h3-8,23,27H,2,9-10H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1 HPSUBMDJBRNXKK-BDQAORGHSA-M CC[C@](c1cc2c3nc4ccccc4cc3Cn2c(=O)c1CO)(C(=O)[O-])O.[Na+] NPC470012 Carabrol (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one CHEMBL1644101 53323204 264.17 -3.188 2.267 2.487 3.0 1.0 46.53 3.0 3.0 InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1 FDFBRCKWUMZDTG-AYWPFRTFSA-N C[C@@H](CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C)O NPC470019 SMSXFIWLWPHHRL-UHFFFAOYSA-N n.a. CHEMBL1651054 14364356 263.09 -5.311 3.394 4.152 3.0 1.0 41.82 1.0 4.0 InChI=1S/C17H13NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-5,8-9H,6-7H2,1H3 SMSXFIWLWPHHRL-UHFFFAOYSA-N COc1cc2CCN=C3c2c(c1)C(=O)c1c3cccc1 NPC470020 MTXYFFAYNUTIGA-UHFFFAOYSA-N n.a. CHEMBL1651055 15634400 261.08 -6.016 3.251 3.723 3.0 0.0 39.19 1.0 4.0 InChI=1S/C17H11NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-9H,1H3 MTXYFFAYNUTIGA-UHFFFAOYSA-N COC1=CC2=C3C(=C1)C=CN=C3C4=CC=CC=C4C2=O NPC470090 Sp-600125 n.a. CHEMBL1725279 n.a. 220.06 -7.391 3.551 4.976 3.0 1.0 44.95 0.0 4.0 InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H KRIUNPBAQZGFQA-UHFFFAOYSA-N Oc1c2ccccc2c2c3c1cccc3N=N2 NPC470094 JHKLDCGHXADNGS-DJHKYUSNSA-N n.a. CHEMBL175806 44387914 602.27 -4.059 2.242 2.979 10.0 5.0 156.97 2.0 8.0 InChI=1S/C31H42N2O8S/c1-16-11-30(33-24(32)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-34)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H2,32,33)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1 JHKLDCGHXADNGS-DJHKYUSNSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC(=N)N1)C NPC470127 Nicalaterine A 2-(3-ethyl-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)ethanol CHEMBL1778843 54580815 290.14 -5.296 3.565 4.369 3.0 1.0 37.53 3.0 4.0 InChI=1S/C19H18N2O/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/h3-7,9,11-12,22H,2,8,10H2,1H3/p+1 XHUIUBANZNHJEL-UHFFFAOYSA-O CCC1=C[N+]2=C(C=C1CCO)C3=C(C=C2)C4=CC=CC=C4N3 NPC470265 WDCJNXFCMQFKHJ-VAPFTTHESA-N n.a. CHEMBL1934455 56649372 502.26 -3.761 2.519 1.931 8.0 3.0 133.66 4.0 6.0 InChI=1S/C28H38O8/c1-13-8-20(35-25(34)16(13)11-29)14(2)17-4-5-18-15-9-23-28(36-23)22(33)7-6-21(32)27(28,12-30)24(15)19(31)10-26(17,18)3/h6-7,14-15,17-20,22-24,29-31,33H,4-5,8-12H2,1-3H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1 WDCJNXFCMQFKHJ-VAPFTTHESA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C=C[C@@H]3O)O2)C NPC470372 Manassantin A 2-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-5-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]phenol CHEMBL2021442 70685494 718.34 -5.532 4.39 6.126 11.0 3.0 134.53 15.0 5.0 InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-34(37(21-29)49-9)51-25(4)39(44)27-11-16-33(46-6)36(20-27)48-8)52-40(22)28-12-14-31(30(42)18-28)50-24(3)38(43)26-10-15-32(45-5)35(19-26)47-7/h10-25,38-44H,1-9H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 BHSIFEWQADUTCG-FZBBBUCASA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)O)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C NPC47040 Soulattrolide n.a. CHEMBL466773 72978 404.16 -3.81 4.401 5.851 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-RXSFTSLZSA-N C[C@@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C NPC470427 VGSPAUMJAFWBKC-ZJHWNYOMSA-N n.a. CHEMBL2036048 57409861 716.25 -4.543 2.419 3.737 13.0 3.0 192.19 0.0 10.0 InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7+/t17-,20-,22-,23+,24-,25+,34-,35+,36+,37+,38+,39+/m1/s1 VGSPAUMJAFWBKC-ZJHWNYOMSA-N CC1=CCOC(=O)CCC(=O)OCC2=C3CC4C(C5CC5C4(COC1=O)O)(C6C3(C7=C8C(=C6)C9CC9C8(C(C1(C7=C(C(=O)O1)C)O)O)C)OC2=O)C NPC47059 (R)-[(2S,4R,5S)-5-Ethyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-(6-Methoxyquinolin-4-Yl)Methanol (R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL1436416 6916040 326.2 -3.335 3.049 3.108 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-/m1/s1 LJOQGZACKSYWCH-VPCNSNALSA-N CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O NPC470592 Terminamine A (3S)-1-[(3S,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one CHEMBL2087199 70693226 472.37 -3.639 3.444 4.326 5.0 1.0 60.85 4.0 5.0 InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22-,23-,24-,25-,28+,29-/m0/s1 CZSDSCGXOOKZPH-LNOGRUMPSA-N CC(C)C1CN(C1=O)C2CCC3(C4CCC5(C(C4CCC3C2=O)CC(C5C(C)N(C)C)O)C)C NPC470593 Terminamine B [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate CHEMBL2087200 70686928 590.39 -3.885 3.55 3.538 9.0 2.0 116.61 8.0 5.0 InChI=1S/C33H54N2O7/c1-16(2)21-15-35(31(21)40)24-13-27(42-19(5)37)33(7)22(30(24)39)11-10-20-23-12-25(38)28(17(3)34(8)9)32(23,6)14-26(29(20)33)41-18(4)36/h16-17,20-30,38-39H,10-15H2,1-9H3/t17-,20-,21+,22-,23-,24-,25-,26+,27+,28-,29+,30+,32-,33+/m0/s1 MGQIWOYWPIXNAR-PCXVBIKUSA-N CC(=O)O[C@@H]1C[C@H](N2C[C@@H](C2=O)C(C)C)[C@@H]([C@H]2[C@@]1(C)[C@H]1[C@H](OC(=O)C)C[C@]3([C@H]([C@@H]1CC2)C[C@@H]([C@@H]3[C@@H](N(C)C)C)O)C)O NPC470594 Terminamine C [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-1-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3-methylbutanoate CHEMBL2087201 70697321 632.44 -4.64 4.33 4.662 9.0 2.0 116.61 10.0 5.0 InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22-,23+,24-,25-,26-,27-,28+,29+,31-,32+,33+,35-,36+/m0/s1 SUPKERYLYKAVRS-KIYBVETFSA-N CC(=O)O[C@@H]1C[C@H](N2C[C@@H](C2=O)C(C)C)[C@@H]([C@H]2[C@@]1(C)[C@H]1[C@H](OC(=O)CC(C)C)C[C@]3([C@H]([C@@H]1CC2)C[C@@H]([C@@H]3[C@@H](N(C)C)C)O)C)O NPC470595 Terminamine D 1-[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-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-propan-2-ylideneazetidin-2-one CHEMBL2087202 70697322 472.37 -4.67 4.567 4.446 5.0 2.0 64.01 3.0 5.0 InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h17-18,20-26,32-33H,8-15H2,1-7H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,28+,29-/m0/s1 VSNSBSZXWOFUMA-VAYDHFJYSA-N CC(C1C(CC2C1(CCC3C2CCC4C3(CCC(C4O)N5CC(=C(C)C)C5=O)C)C)O)N(C)C NPC470596 Terminamine E 1-[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-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]-3-propan-2-ylideneazetidin-2-one CHEMBL2087203 70682697 456.37 -5.301 4.826 5.468 4.0 1.0 43.78 3.0 5.0 InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h18-19,21-26,32H,8-16H2,1-7H3/t18-,19-,21+,22-,23-,24-,25+,26+,28+,29+/m0/s1 ZHEKCAHHEJODEA-WXWFEBHUSA-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]([C@@H]2O)N1CC(=C(C)C)C1=O)C)C NPC470626 5-[2-(3,4-Dimethoxyphenyl)Ethyl]-2-Methoxyphenol 5-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxyphenol CHEMBL2093988 152354 288.14 -3.866 3.372 2.935 4.0 1.0 47.92 6.0 2.0 InChI=1S/C17H20O4/c1-19-15-8-6-12(10-14(15)18)4-5-13-7-9-16(20-2)17(11-13)21-3/h6-11,18H,4-5H2,1-3H3 UPOANTHMCQBWOE-UHFFFAOYSA-N COC1=C(C=C(C=C1)CCC2=CC(=C(C=C2)OC)OC)O NPC470647 Dalenin 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one CHEMBL2147165 53249095 354.11 -3.781 3.251 3.982 6.0 3.0 96.22 1.0 4.0 InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-7,9,15,21-22,24H,8H2,1-2H3 OBECBPJJXYKUJE-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1CC(=O)c2c(O1)cc1c(c2O)C=CC(O1)(C)C NPC470706 3-(Benzo[D][1,3]Dioxol-5-Yl)-N-Cyclohexylacrylamide (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide CHEMBL2203918 692702 273.14 -5.103 3.527 3.384 4.0 1.0 47.56 4.0 3.0 InChI=1S/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7+ HEVXIAMRBRLSEJ-VQHVLOKHSA-N OC(=NC1CCCCC1)/C=C/c1ccc2c(c1)OCO2 NPC470707 (E)-3-(1,3-Benzodioxol-5-Yl)-1-(4-Methylpiperidin-1-Yl)Prop-2-En-1-One (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one CHEMBL2203919 680623 273.14 -4.878 3.834 3.259 4.0 0.0 38.77 3.0 3.0 InChI=1S/C16H19NO3/c1-12-6-8-17(9-7-12)16(18)5-3-13-2-4-14-15(10-13)20-11-19-14/h2-5,10,12H,6-9,11H2,1H3/b5-3+ BIXTXZXWPUQSJC-HWKANZROSA-N CC1CCN(CC1)C(=O)C=CC2=CC3=C(C=C2)OCO3 NPC470739 HREBYEGWZXGGQO-NJLCQGLKSA-M n.a. CHEMBL2208203 71452578 332.15 -1.752 0.438 -1.421 6.0 2.0 68.15 1.0 5.0 InChI=1S/C18H22NO5.ClH/c1-19-8-16(20)18(4-3-10(22-2)5-15(18)19)12-7-14-13(23-9-24-14)6-11(12)17(19)21;/h3-4,6-7,10,15-17,20-21H,5,8-9H2,1-2H3;1H/q+1;/p-1/t10-,15+,16+,17?,18+,19?;/m1./s1 HREBYEGWZXGGQO-NJLCQGLKSA-M CO[C@@H]1C=C[C@]23[C@H](C1)[N+](C)(C[C@@H]2O)C(c1c3cc2OCOc2c1)O.[Cl-] NPC470897 Uzarin 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL2303618 20055063 698.35 -3.047 1.296 1.069 14.0 9.0 232.13 7.0 7.0 InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18-,19+,20-,21+,22+,23+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34+,35-/m0/s1 COIUWGNHAYDCDZ-RHWYPIQRSA-N CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O NPC470953 Withametelin L (1R,5S,8R)-8-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one CHEMBL2333166 71719426 436.26 -5.189 4.071 4.955 4.0 0.0 52.6 1.0 6.0 InChI=1S/C28H36O5/c1-15-25(31)33-22-13-26(15,2)32-14-18(22)20-11-10-19-17-9-8-16-6-5-7-23(29)27(16,3)21(17)12-24(30)28(19,20)4/h5,7-8,17-22,24,30H,1,6,9-14H2,2-4H3/t17-,18-,19-,20+,21-,22+,24+,26-,27-,28-/m0/s1 IZNYGGIUGIZTBU-MCMIQRFLSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2 NPC470954 Withametelin (1R,5S,8R)-8-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one CHEMBL2333167 71718229 320.24 -3.664 3.098 3.039 3.0 2.0 57.53 2.0 3.0 InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27-,28-/m0/s1 QUGZOXCXHGEACS-FIPVAASQSA-N CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CC=C6C3(C(=O)C=CC6)C NPC470960 Withametelin F n.a. CHEMBL2333592 71718234 468.25 -4.211 2.156 2.959 6.0 3.0 104.06 3.0 5.0 InChI=1S/C28H36O5/c1-15-24(30)32-21-13-26(15,3)31-14-17(21)19-8-7-18-16-12-23-28(33-23)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28+/m0/s1 TWSTVCZSHMUIOQ-ZPRSOMTPSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[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=CC3)O2 NPC471069 R-(+)-Marmin-6'-Undecanoate [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] undecanoate CHEMBL2346915 71584688 500.31 -5.236 4.77 7.167 6.0 1.0 85.97 18.0 2.0 InChI=1S/C30H44O6/c1-5-6-7-8-9-10-11-12-13-28(31)36-27(30(3,4)33)18-14-23(2)20-21-34-25-17-15-24-16-19-29(32)35-26(24)22-25/h15-17,19-20,22,27,33H,5-14,18,21H2,1-4H3/b23-20+/t27-/m1/s1 INDTZNYQNROCGV-LQUAAPKLSA-N CCCCCCCCCCC(=O)OC(CCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C(C)(C)O NPC471071 R-(+)-Marmin-6'-Linoleate [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] (9Z,12Z)-octadeca-9,12-dienoate CHEMBL2346917 71584690 594.39 -2.988 5.027 7.336 6.0 1.0 85.97 23.0 2.0 InChI=1S/C37H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(38)43-34(37(3,4)40)25-21-30(2)27-28-41-32-24-22-31-23-26-36(39)42-33(31)29-32/h9-10,12-13,22-24,26-27,29,34,40H,5-8,11,14-21,25,28H2,1-4H3/b10-9-,13-12-,30-27+/t34-/m1/s1 YRFIJMKHSNJANR-RAANRXCMSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C NPC471086 16-Hydroxystemofoline n.a. CHEMBL2368528 73348356 405.22 -4.02 2.942 3.18 7.0 2.0 84.53 6.0 6.0 InChI=1S/C22H31NO6/c1-4-5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)17(29-22)19-18(26-3)12(10-24)20(25)27-19/h11,13-17,19,24H,4-10H2,1-3H3/t11-,13-,14+,15-,16+,17?,19?,21+,22+/m0/s1 JKKBPOIOBQBDAG-PLLHREKUSA-N CCCC[C@@]12[C@@H]3C[C@@H]4N1CC[C@H]2[C@]1(O3)[C@@H]4[C@@H](C(O1)C1OC(=O)C(=C1OC)CO)C NPC471087 6Beta-Hydroxystemofoline n.a. CHEMBL2368529 73345325 405.22 -4.206 3.47 3.594 7.0 2.0 84.53 5.0 6.0 InChI=1S/C22H31NO6/c1-5-6-7-21-14-8-12-15-10(2)17(18-16(26-4)11(3)20(25)27-18)29-22(15,28-14)19(21)13(24)9-23(12)21/h10,12-15,17-19,24H,5-9H2,1-4H3/t10-,12-,13+,14+,15+,17?,18?,19+,21-,22-/m0/s1 UYJQMJHUNWUKTG-YLMSMMQMSA-N CCCC[C@@]12[C@H]3C[C@@H]4N1C[C@H]([C@H]2[C@]1(O3)[C@@H]4[C@@H](C(O1)C1OC(=O)C(=C1OC)C)C)O NPC471126 AKFIXMYXISUTAF-OQKLVTEQSA-N n.a. CHEMBL2375786 20675009 530.29 -4.294 2.343 3.766 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-OQKLVTEQSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)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 NPC47113 CNBPSPDNZJNBAZ-RWOCPONYSA-N n.a. CHEMBL449122 10819005 776.36 -3.65 1.344 2.32 15.0 6.0 239.72 13.0 6.0 InChI=1S/C40H56O15/c1-18(2)12-21(44)13-22-30-25(53-34(22)49)15-40(17-51-19(3)42)23-8-9-27-37(5,24(23)14-28(45)39(30,40)7)11-10-29(52-20(4)43)38(27,6)36(50)55-35-33(48)32(47)31(46)26(16-41)54-35/h8,12,22,24-33,35,41,45-48H,9-11,13-17H2,1-7H3/t22-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33-,35+,37-,38+,39+,40+/m1/s1 CNBPSPDNZJNBAZ-RWOCPONYSA-N CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3(COC(=O)C)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 NPC471137 PVCYGTPNUOIKHH-SQADMDDHSA-N n.a. CHEMBL2376817 46191238 600.29 -3.619 2.729 3.886 10.0 3.0 144.28 11.0 6.0 InChI=1S/C33H44O10/c1-7-9-10-11-12-13-14-15-30-41-27-23-26-29(17-34,40-26)28(37)31(38)21(16-19(5)24(31)36)33(23,43-30)20(6)25(39-22(35)8-2)32(27,42-30)18(3)4/h12-16,20-21,23,25-28,34,37-38H,3,7-11,17H2,1-2,4-6H3/b13-12+,15-14+/t20-,21-,23+,25-,26+,27-,28-,29+,30?,31-,32+,33+/m1/s1 PVCYGTPNUOIKHH-SQADMDDHSA-N CCCCC/C=C/C=C/C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)CC NPC471138 DKRXIDRIIJZHJE-QNLQFRPWSA-N n.a. CHEMBL2376822 73351914 590.25 -4.274 3.469 4.173 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(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)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 DKRXIDRIIJZHJE-QNLQFRPWSA-N O=C(c1ccccc1)OC[C@]12O[C@H]1[C@H]1C3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](O)[C@H](C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 NPC471139 XGZZGUNAJRVNQJ-UINOGJBISA-N n.a. CHEMBL2376824 72188654 654.34 -4.044 3.546 4.844 10.0 5.0 155.14 11.0 6.0 InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,39-43H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37?/m0/s1 XGZZGUNAJRVNQJ-UINOGJBISA-N CCCCCC=CC=CC(=O)OCC1(C(C2C3C4(CC(C2(C5CC(C(C5(C1O)O)O)C)OC(O3)(O4)C6=CC=CC=C6)C)C(=C)C)O)O NPC471303 KSUDRVNXZGXXLA-AJJCPMLLSA-N n.a. CHEMBL2409162 72549948 748.38 -4.555 4.704 5.808 11.0 2.0 121.65 7.0 13.0 InChI=1S/C44H52N4O7/c1-7-24-16-23-19-42(40(49)52-5)37-27(14-15-48(20-23)38(24)42)26-12-13-31(51-4)34(36(26)46-37)29-17-32-43(41(50)53-6)21-54-39(44(32)22(2)55-44)47(3)33(43)18-28-25-10-8-9-11-30(25)45-35(28)29/h8-13,22-24,29,32-33,38-39,45-46H,7,14-21H2,1-6H3/t22-,23+,24+,29-,32+,33+,38+,39+,42-,43-,44+/m1/s1 KSUDRVNXZGXXLA-AJJCPMLLSA-N CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC7C8(COC(C79C(O9)C)N(C8CC1=C6NC2=CC=CC=C12)C)C(=O)OC)OC)C(=O)OC NPC47135 Orlistat [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CHEMBL175247 3034010 495.39 -6.355 4.727 8.566 6.0 1.0 81.7 24.0 1.0 InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 AHLBNYSZXLDEJQ-FWEHEUNISA-N CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=CO NPC471474 Longikaurin D n.a. CHEMBL252105 44445755 406.2 -3.453 0.977 1.096 7.0 3.0 113.29 3.0 6.0 InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14-,15+,16-,18+,19+,20-,21+,22+/m1/s1 XQPBZGQNCZAVQT-DOBWZTAESA-N CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)C NPC471475 PCIAHXQFOUORIJ-UQYSYHQNSA-N n.a. CHEMBL252111 44445570 344.24 -4.774 3.401 3.814 3.0 0.0 43.37 3.0 4.0 InChI=1S/C22H32O3/c1-14-16-6-7-18-21(4)10-5-9-20(3,13-25-15(2)23)17(21)8-11-22(18,12-16)19(14)24/h16-18H,1,5-13H2,2-4H3/t16-,17-,18+,20-,21-,22-/m1/s1 PCIAHXQFOUORIJ-UQYSYHQNSA-N CC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)C NPC47152 LVOXAJYEGVDSQA-UHFFFAOYSA-N n.a. CHEMBL88230 196959 316.07 -4.102 3.092 3.577 4.0 1.0 55.76 0.0 5.0 InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H LVOXAJYEGVDSQA-UHFFFAOYSA-N c1cc2cccc3c2c(c1)OC1(C=CC(=O)c2c1cccc2O)O3 NPC471593 Sc-560 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole CHEMBL26915 4306515 352.06 -6.048 4.294 4.979 3.0 0.0 27.05 4.0 3.0 InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 PQUGCKBLVKJMNT-UHFFFAOYSA-N COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)Cl NPC471603 Sb-202190 n.a. CHEMBL278041 n.a. 331.11 -3.954 3.602 3.609 4.0 2.0 61.8 3.0 4.0 InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24) QHKYPYXTTXKZST-UHFFFAOYSA-N Oc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)F)c1ccncc1 NPC471609 RCSLUNOLLUVOOG-NSHDSACASA-N n.a. CHEMBL293498 3000237 321.11 -3.584 3.998 4.294 3.0 1.0 23.96 2.0 3.0 InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1 RCSLUNOLLUVOOG-NSHDSACASA-N CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(n3)S)C NPC471613 2-(1-Hydroethyl)Naphtho[2,3-B]Furan-4,9-Dione 2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione CHEMBL294323 150068 242.06 -3.446 2.149 2.861 4.0 2.0 70.67 1.0 3.0 InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-7,15H,1H3 SAXKEWRSGLPYPB-UHFFFAOYSA-N CC(c1cc2C(=O)c3ccccc3C(=O)c2o1)O NPC471615 Pleconaril 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole CHEMBL29609 1684 381.13 -5.443 3.824 4.607 6.0 0.0 74.18 7.0 3.0 InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 KQOXLKOJHVFTRN-UHFFFAOYSA-N Cc1cc(cc(C)c1OCCCc1cc(C)no1)c1nc(C(F)(F)F)on1 NPC471617 Lonafarnib 4-[2-[4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide CHEMBL298734 148195 636.05 -6.377 3.812 5.592 6.0 2.0 79.53 5.0 5.0 InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 DHMTURDWPRKSOA-RUZDIDTESA-N Clc1cc(Br)c2c(c1)CCc1c([C@@H]2C2CCN(CC2)C(=O)CC2CCN(CC2)C(=N)O)ncc(c1)Br NPC471628 Gentamicin (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(1-aminoethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol CHEMBL3039597 9898639 477.32 -1.11 -0.773 -1.585 12.0 11.0 199.73 7.0 3.0 InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7/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;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+;8?,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m110/s1 NPEFREDMMVQEPL-RWPARATISA-N CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]1[C@H](N)C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CC[C@H]1N)C(N)C)N.CNC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N)C.NC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N NPC471629 Taxol C n.a. CHEMBL306601 9962663 847.38 -3.711 1.763 4.01 15.0 4.0 221.29 18.0 6.0 InChI=1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9,12,21-24H2,1-7H3,(H,47,51)/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/m0/s1 BEHTXUBGUDGCNQ-IEAAAIHOSA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O NPC471675 1-[5-Hydroxy-8-(2-Hydroxypropan-2-Yl)-2,2-Dimethyl-8,9-Dihydrofuro[2,3-H]Chromen-6-Yl]-3-(4-Methoxyphenyl)Propan-1-One 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2,2-dimethyl-8,9-dihydrofuro[2,3-h]chromen-6-yl]-3-(4-methoxyphenyl)propan-1-one CHEMBL3103544 73669806 438.2 -3.02 3.829 5.583 6.0 2.0 85.22 6.0 4.0 InChI=1S/C26H30O6/c1-25(2)13-12-17-22(28)21(19(27)11-8-15-6-9-16(30-5)10-7-15)24-18(23(17)32-25)14-20(31-24)26(3,4)29/h6-7,9-10,12-13,20,28-29H,8,11,14H2,1-5H3 ICFJHRYTUSANOL-UHFFFAOYSA-N CC1(C=CC2=C(C(=C3C(=C2O1)CC(O3)C(C)(C)O)C(=O)CCC4=CC=C(C=C4)OC)O)C NPC471677 3-(4-Methoxyphenyl)-1-(3,5,7-Trihydroxy-2,2-Dimethyl-8-(3-Methylbut-2-Enyl)Chroman-6-Yl)Propan-1-One 3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propan-1-one CHEMBL3103546 73669805 440.22 -2.945 3.441 6.293 6.0 3.0 96.22 7.0 3.0 InChI=1S/C26H32O6/c1-15(2)6-12-18-23(29)22(20(27)13-9-16-7-10-17(31-5)11-8-16)24(30)19-14-21(28)26(3,4)32-25(18)19/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3 LZXJHEPXISBUNX-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)CC(C(O2)(C)C)O NPC471682 10-(Chrysophanol-7'-Yl)-10-Hydroxychrysophanol-9-Anthrone 1,8-dihydroxy-6-methyl-2-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione CHEMBL3104732 14584824 508.12 -6.358 2.408 5.741 8.0 5.0 152.36 1.0 6.0 InChI=1S/C30H20O8/c1-12-8-15-22(20(32)10-12)28(36)23-14(26(15)34)6-7-17(27(23)35)30(38)16-4-3-5-19(31)24(16)29(37)25-18(30)9-13(2)11-21(25)33/h3-11,31-33,35,38H,1-2H3 KSTMMFCURGNHNW-UHFFFAOYSA-N CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)C4(C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C)O NPC471683 Chryslandicin 1,4,5-trihydroxy-2-methyl-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione CHEMBL3104733 13940830 524.11 -4.892 2.363 5.267 9.0 6.0 172.59 1.0 6.0 InChI=1S/C30H20O9/c1-11-8-16-22(18(32)9-11)29(38)21-14(4-3-5-17(21)31)30(16,39)15-7-6-13-20(27(15)36)28(37)23-19(33)10-12(2)25(34)24(23)26(13)35/h3-10,31-34,36,39H,1-2H3 YRUMLFPFVRGJGH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(O)(c1ccc3c(c1O)C(=O)c1c(C3=O)c(O)c(cc1O)C)c1c(C2=O)c(O)ccc1 NPC471745 3,5,7-Triacetylcatechin [(2S,3S)-5,7-diacetyloxy-2-(3,4-dihydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate CHEMBL3109443 76317499 430.09 -4.617 1.185 1.349 10.0 2.0 145.66 7.0 3.0 InChI=1S/C21H18O10/c1-9(22)28-13-7-16(29-10(2)23)18-17(8-13)31-20(21(19(18)27)30-11(3)24)12-4-5-14(25)15(26)6-12/h4-8,20-21,25-26H,1-3H3/t20-,21+/m0/s1 DJVADJFNDQYSQR-LEWJYISDSA-N CC(=O)Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](C(=O)c2c(c1)OC(=O)C)OC(=O)C NPC471762 POMASUJAYQAJQZ-UHFFFAOYSA-N n.a. CHEMBL312149 378228 317.12 -5.963 3.489 3.754 5.0 1.0 59.91 1.0 5.0 InChI=1S/C19H15N3O2/c1-24-11-6-7-12-13-8-9-22-18(17(13)20-16(12)10-11)21-15-5-3-2-4-14(15)19(22)23/h2-7,10,20H,8-9H2,1H3 POMASUJAYQAJQZ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2CCn2c1nc1ccccc1c2=O NPC471780 CLVUFWXGNIFGNC-YGDHRDKVSA-N n.a. CHEMBL320116 n.a. 193.1 -0.047 -2.294 -2.266 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+ CLVUFWXGNIFGNC-YGDHRDKVSA-N OCC1NC(CO)[C@H]([C@@H]([C@H]1O)O)O NPC471881 3-P-O-Coumaroyl-1,4,6'-O-Triacetyl Sucrose [(2S,3S,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262769 90676539 614.18 -2.456 0.137 0.55 16.0 5.0 234.04 15.0 3.0 InChI=1S/C27H34O16/c1-13(29)37-11-19-21(34)22(35)23(36)26(40-19)43-27(12-38-14(2)30)25(24(39-15(3)31)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22+,23-,24-,25+,26-,27+/m1/s1 JKZKIQWFVBPCHT-BTUCETIBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC471882 3-P-O-Coumaroyl-1,4',6'-O-Triacetyl Sucrose [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262770 90676540 614.18 -2.399 -0.004 0.519 16.0 5.0 234.04 15.0 3.0 InChI=1S/C27H34O16/c1-13(29)37-11-19-24(39-15(3)31)22(35)23(36)26(40-19)43-27(12-38-14(2)30)25(21(34)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24-,25+,26-,27+/m1/s1 RXPCAYUGVCVMEX-FWAKUVGUSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C NPC471883 3-O-Feruloyl-1,2,6,-O-Triacetyl Sucrose [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL3262772 90676541 630.18 -2.027 -0.027 -0.015 17.0 6.0 254.27 15.0 3.0 InChI=1S/C27H34O17/c1-12(29)38-10-19-21(35)23(37)24(40-14(3)31)26(41-19)44-27(11-39-13(2)30)25(22(36)18(9-28)43-27)42-20(34)7-5-15-4-6-16(32)17(33)8-15/h4-8,18-19,21-26,28,32-33,35-37H,9-11H2,1-3H3/b7-5+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 GPRGICKQIUUCOG-DCSFWXSNSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)O)O NPC471896 3-Alpha-Acetoxy-7,24-Diene-Tirucallic Acid (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-acetyloxy-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 CHEMBL3289100 90644335 498.37 -5.867 5.235 7.404 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/h10,12,22-24,26-27H,9,11,13-19H2,1-8H3,(H,34,35)/t22-,23-,24-,26-,27+,30+,31-,32+/m0/s1 OCCMMQNWHUARRP-PFTIPHQLSA-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)OC(=O)C)C)C(=O)O)C NPC471898 4,(23)-Dihydro-11-Keto-Roburic Acid 3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-12-oxo-2-propan-2-yl-3,4,5,6,7,8,9,10,10a,12a-decahydro-2H-chrysen-1-yl]propanoic acid CHEMBL3289103 90644337 456.36 -6.289 5.251 6.424 3.0 1.0 54.37 4.0 4.0 InChI=1S/C30H48O3/c1-18(2)21-10-14-30(8)26(28(21,6)13-11-24(32)33)23(31)17-22-25-20(4)19(3)9-12-27(25,5)15-16-29(22,30)7/h17-21,25-26H,9-16H2,1-8H3,(H,32,33)/t19-,20+,21+,25+,26-,27-,28+,29-,30-/m1/s1 KMCRGXMZSJGANR-SAOXLNNDSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1C(=O)C=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(C)C NPC471902 3-O-Acetyl-28-Hydroxy-Lupeolic Acid (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-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 CHEMBL3289107 90644332 514.37 -4.258 4.299 4.244 5.0 2.0 83.83 5.0 5.0 InChI=1S/C32H50O5/c1-19(2)21-10-15-32(18-33)17-16-29(5)22(26(21)32)8-9-23-28(4)13-12-25(37-20(3)34)31(7,27(35)36)24(28)11-14-30(23,29)6/h21-26,33H,1,8-18H2,2-7H3,(H,35,36)/t21-,22+,23+,24+,25-,26+,28+,29+,30+,31+,32+/m0/s1 IOOOTJXCAVXHMX-VDHVTXALSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@]3(C)C(=O)O)OC(=O)C)C(=C)C NPC471939 XJBXOYWCVGECEL-MBMZLHFWSA-N n.a. CHEMBL3309437 n.a. 602.35 -4.106 3.106 4.73 9.0 5.0 157.05 14.0 4.0 InChI=1S/C34H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)42-31(21(2)3)19-23(5)33(40)24-18-22(4)27(37)34(24,41)30(39)32(20-35)29(43-32)26(33)28(31)38/h14-18,23-24,26,28-30,35,38-41H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16-/t23-,24+,26-,28-,29+,30-,31-,32+,33+,34-/m1/s1 XJBXOYWCVGECEL-MBMZLHFWSA-N CCCCCCCCCC=CC=CC(=O)OC1(CC(C2(C3C=C(C(=O)C3(C(C4(C(C2C1O)O4)CO)O)O)C)O)C)C(=C)C NPC471940 CEEFNBYRKPOUJV-GBSKIJSSSA-N n.a. CHEMBL3309439 n.a. 646.34 -3.984 2.183 4.351 11.0 5.0 183.35 15.0 4.0 InChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31-,32+,33+,34+,35-/m1/s1 CEEFNBYRKPOUJV-GBSKIJSSSA-N CCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]3O[C@]3(CO)[C@H]([C@]3([C@H]([C@@]2(O)[C@@H]([C@H]([C@@]1(O)C(=C)C)OC(=O)C)C)C=C(C3=O)C)O)O NPC472013 (1R,7R,10S)-1-Hydroxy-3-Oxoguaia-4,11(13)-Dien-12-Oic Acid 2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid CHEMBL3325481 91668306 264.14 -2.299 0.895 1.294 4.0 2.0 74.6 2.0 2.0 InChI=1S/C15H20O4/c1-8-4-5-11(9(2)14(17)18)6-12-10(3)13(16)7-15(8,12)19/h8,11,19H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,15+/m0/s1 PITQNBJHXKODTD-IYYOCNSZSA-N CC1CCC(CC2=C(C(=O)CC12O)C)C(=C)C(=O)O NPC472014 VCHULWRCOUYDBJ-HCKVZZMMSA-N n.a. CHEMBL3325482 n.a. 264.14 -2.102 0.339 1.125 4.0 2.0 74.6 2.0 2.0 InChI=1S/C15H20O4/c1-8(14(17)18)10-4-5-15(3,19)12-7-13(16)9(2)11(12)6-10/h10,12,19H,1,4-7H2,2-3H3,(H,17,18)/t10-,12-,15+/m1/s1 VCHULWRCOUYDBJ-HCKVZZMMSA-N OC(=O)C(=C)[C@@H]1CC[C@]([C@H]2C(=C(C)C(=O)C2)C1)(C)O NPC472272 DJQLZKDZWLXHRN-IZFMTULVSA-N n.a. CHEMBL3357409 n.a. 352.22 -2.967 0.965 0.612 5.0 4.0 97.99 2.0 4.0 InChI=1S/C20H32O5/c1-17-6-3-7-18(2,16(23)24)14(17)8-15(22)19-9-12(4-5-13(17)19)20(25,10-19)11-21/h12-15,21-22,25H,3-11H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,17+,18-,19-,20+/m1/s1 DJQLZKDZWLXHRN-IZFMTULVSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O)C NPC472274 KMTDKRRUMIWTKB-QVWXXIMOSA-N n.a. CHEMBL3357411 n.a. 496.27 -3.177 0.232 -0.323 9.0 6.0 156.91 5.0 5.0 InChI=1S/C26H40O9/c1-24-6-3-7-25(2,23(33)35-22-21(32)20(31)19(30)15(12-28)34-22)17(24)8-18(29)26-9-13(4-5-16(24)26)14(10-26)11-27/h10,13,15-22,27-32H,3-9,11-12H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+,21-,22+,24+,25-,26-/m1/s1 KMTDKRRUMIWTKB-QVWXXIMOSA-N OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC472375 XGWGQEYABFGJID-UVDBIDMBSA-N n.a. CHEMBL3397058 15222314 937.41 -3.927 1.286 3.507 18.0 6.0 270.98 18.0 7.0 InChI=1S/C49H63NO17/c1-7-8-11-20-33(53)50-35(27-16-12-9-13-17-27)38(56)44(60)64-30-22-49(61)42(66-43(59)28-18-14-10-15-19-28)40-47(6,41(58)37(55)34(25(30)2)46(49,4)5)31(21-32-48(40,24-63-32)67-26(3)51)65-45-39(57)36(54)29(52)23-62-45/h9-10,12-19,29-32,35-40,42,45,52,54-57,61H,7-8,11,20-24H2,1-6H3,(H,50,53)/t29-,30+,31+,32-,35+,36+,37-,38-,39-,40+,42+,45+,47-,48+,49-/m1/s1 XGWGQEYABFGJID-UVDBIDMBSA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O NPC472398 PSGAPHBVGGCVMS-RDUJSUARSA-N n.a. CHEMBL3400659 n.a. 552.27 -4.506 2.929 4.308 8.0 3.0 130.36 8.0 5.0 InChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1 PSGAPHBVGGCVMS-RDUJSUARSA-N CCC(C)C(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO NPC472570 JLOITWJNBYVRLW-YFNVFCEMSA-N n.a. CHEMBL3577214 n.a. 710.26 -4.092 1.953 3.787 14.0 1.0 187.26 15.0 5.0 InChI=1S/C37H42O14/c1-20(38)45-19-36-29(48-23(4)41)26(46-21(2)39)18-35(7,44)37(36)30(49-32(42)24-14-10-8-11-15-24)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1 JLOITWJNBYVRLW-YFNVFCEMSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]3OC(=O)c1ccccc1)(C)C)(C)O NPC472571 RKQBXPZSTLHXPR-XFOFPURASA-N n.a. CHEMBL3577215 n.a. 636.26 -4.398 2.596 3.978 11.0 2.0 154.89 11.0 5.0 InChI=1S/C35H40O11/c1-20(36)42-24-19-33(5,41)35-28(39)26(32(3,4)46-35)27(44-25(38)18-17-22-13-9-7-10-14-22)30(34(35,6)29(24)43-21(2)37)45-31(40)23-15-11-8-12-16-23/h7-18,24,26-30,39,41H,19H2,1-6H3/b18-17+/t24-,26+,27-,28+,29-,30-,33-,34-,35-/m0/s1 RKQBXPZSTLHXPR-XFOFPURASA-N CC(=O)OC1CC(C23C(C(C(C(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)OC(=O)C=CC5=CC=CC=C5)C(O3)(C)C)O)(C)O NPC472573 OVQQPOHQLNLSCP-SHRFIZIPSA-N n.a. CHEMBL3577217 n.a. 620.26 -4.389 2.838 4.425 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-SHRFIZIPSA-N O=C(O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C\c1ccccc1 NPC472574 CEBQOGCIDLLPPG-LPWRDBNFSA-N n.a. CHEMBL3577218 n.a. 633.26 -4.252 3.877 4.953 11.0 2.0 142.75 10.0 6.0 InChI=1S/C35H39NO10/c1-20-18-25(43-31(40)22-12-8-6-9-13-22)30(42-21(2)37)34(5)26(44-32(41)23-14-10-7-11-15-23)19-24-29(35(20,34)46-33(24,3)4)45-36-27(38)16-17-28(36)39/h6-15,20,24-26,29-30H,16-19H2,1-5H3/t20-,24-,25+,26+,29-,30+,34-,35-/m1/s1 CEBQOGCIDLLPPG-LPWRDBNFSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3ON1C(=O)CCC1=O)C(O2)(C)C)C NPC472633 OMWKLHZQLGFNOZ-JINQPTGOSA-N n.a. CHEMBL3581353 n.a. 422.17 -3.45 3.865 5.441 6.0 3.0 96.22 4.0 4.0 InChI=1S/C25H26O6/c1-14(2)5-4-7-25(3)8-6-18-21(31-25)13-22-23(24(18)29)19(28)12-20(30-22)15-9-16(26)11-17(27)10-15/h5-6,8-11,13,20,26-27,29H,4,7,12H2,1-3H3/t20-,25?/m0/s1 OMWKLHZQLGFNOZ-JINQPTGOSA-N CC(=CCCC1(C)C=Cc2c(O1)cc1c(c2O)C(=O)C[C@H](O1)c1cc(O)cc(c1)O)C NPC472795 KQQMZTULVOWZJR-ZTNFWEORSA-N n.a. CHEMBL3586106 n.a. 330.22 -2.831 4.772 6.38 3.0 2.0 49.69 4.0 3.0 InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20+/m1/s1 KQQMZTULVOWZJR-ZTNFWEORSA-N CCCCCC1=CC(=C2C3C(CC=C(C3O)C)C(OC2=C1)(C)C)O NPC472796 KQQMZTULVOWZJR-XFQXTVEOSA-N n.a. CHEMBL3586107 n.a. 330.22 -2.69 4.687 6.413 3.0 2.0 49.69 4.0 3.0 InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20-/m1/s1 KQQMZTULVOWZJR-XFQXTVEOSA-N CCCCCC1=CC(=C2C3C(CC=C(C3O)C)C(OC2=C1)(C)C)O NPC472797 HDNJNVPZXVJOMB-ZTNFWEORSA-N n.a. CHEMBL3586108 n.a. 330.22 -3.064 4.779 5.783 3.0 2.0 49.69 4.0 3.0 InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18-,20+/m1/s1 HDNJNVPZXVJOMB-ZTNFWEORSA-N CCCCCC1=CC(=C2C3C(CCC(=C)C3O)C(OC2=C1)(C)C)O NPC472798 VSQGBNUBIDZRPJ-BWZSVYRMSA-N n.a. CHEMBL3586109 n.a. 330.22 -3.038 5.067 6.521 3.0 1.0 41.99 4.0 4.0 InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3/t14-,17-,19+,21-/m1/s1 VSQGBNUBIDZRPJ-BWZSVYRMSA-N CCCCCC1=CC(=C2C3C(CCC4(C3O4)C)C(OC2=C1)(C)C)O NPC472799 VVGKJYWKBQPUEW-QZTJIDSGSA-N n.a. CHEMBL3586110 n.a. 416.22 -2.793 3.784 6.339 6.0 2.0 93.06 8.0 3.0 InChI=1S/C24H32O6/c1-5-6-7-8-16-12-19-21(22(26)20(16)23(27)28)17-11-15(13-29-14(2)25)9-10-18(17)24(3,4)30-19/h11-12,17-18,26H,5-10,13H2,1-4H3,(H,27,28)/t17-,18-/m1/s1 VVGKJYWKBQPUEW-QZTJIDSGSA-N CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)COC(=O)C)C(=C1C(=O)O)O NPC472912 5,7-Dihydroxy-3-(3'-Hydroxy-4'-Methoxybenzyl)-4-Chromanone (3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one CHEMBL3594087 638295 316.09 -3.811 2.775 2.539 6.0 3.0 96.22 3.0 3.0 InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3/t10-/m1/s1 WIBOONWRYQFYQJ-SNVBAGLBSA-N COc1ccc(cc1O)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O NPC47298 ZRJBHWIHUMBLCN-YQEJDHNASA-N n.a. CHEMBL395280 854026 242.14 -2.328 1.456 1.49 3.0 3.0 58.88 0.0 3.0 InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1 ZRJBHWIHUMBLCN-YQEJDHNASA-N C/C=C/1\[C@H]2C=C(C)C[C@@]1(c1ccc(nc1C2)O)N NPC473040 YLDBWOUPHZGCJG-IGACXKNBSA-N n.a. CHEMBL360322 44387915 589.27 -4.076 2.97 3.454 9.0 4.0 130.62 2.0 8.0 InChI=1S/C31H43NO8S/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/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1 YLDBWOUPHZGCJG-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)NCCS2 NPC473155 HDHAFLPMEFZPKI-SYNCWSQBSA-N n.a. CHEMBL3623292 n.a. 486.3 -4.196 3.587 3.566 6.0 2.0 93.06 6.0 6.0 InChI=1S/C29H42O6/c1-14(30)5-7-17-12-29(25-11-19-16(3)26(32)34-24(19)13-28(17,25)4)22-9-20-18(8-6-15(2)31)21(20)10-23(22)35-27(29)33/h14-15,17-25,30-31H,3,5-13H2,1-2,4H3/t14?,15-,17-,18-,19+,20-,21+,22-,23+,24+,25+,28+,29-/m0/s1 HDHAFLPMEFZPKI-SYNCWSQBSA-N CC(CCC1CC2(C3CC4C(C4CCC(C)O)CC3OC2=O)C5C1(CC6C(C5)C(=C)C(=O)O6)C)O NPC473206 Diphenyleneiodonium n.a. CHEMBL365739 3101 278.97 -3.222 1.995 1.633 0.0 0.0 0.0 0.0 3.0 InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1 QFXKXRXFBRLLPQ-UHFFFAOYSA-N c1ccc2c(c1)[I+]c1c2cccc1 NPC473208 JENFELCBBWGKDL-DMHYMSEJSA-N n.a. CHEMBL368047 44387904 617.27 -4.293 3.191 3.245 10.0 4.0 147.69 3.0 8.0 InChI=1S/C32H43NO9S/c1-17-11-31(33-25(36)14-43-31)32(38)27(40-17)41-23-10-19-3-4-22-21(29(19,15-34)12-24(23)42-32)5-7-28(2)20(6-8-30(22,28)16-35)18-9-26(37)39-13-18/h9,15,17,19-24,27,35,38H,3-8,10-14,16H2,1-2H3,(H,33,36)/t17-,19+,20-,21+,22-,23-,24-,27+,28-,29-,30+,31+,32-/m1/s1 JENFELCBBWGKDL-DMHYMSEJSA-N CC1CC2(C3(C(O1)OC4CC5CCC6C(C5(CC4O3)C=O)CCC7(C6(CCC7C8=CC(=O)OC8)CO)C)O)NC(=O)CS2 NPC473231 Capsicodendrin n.a. CHEMBL376261 44419494 616.32 -4.797 3.427 4.772 10.0 2.0 137.82 6.0 6.0 InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24+,25+,26?,27?,28+,31+,32+,33-,34+/m1/s1 ASRYDWWUAZEWIH-QXSHUVCSSA-N CC(=O)OC1C=C2C(OC3C2(C4(C1C(CCC4)(C)C)C)OC(O3)C5=CC(C6C(CCCC6(C5(C=O)O)C)(C)C)OC(=O)C)O NPC473249 Alvespimycin [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate CHEMBL383824 5288674 616.35 -2.914 2.392 2.737 12.0 6.0 176.17 7.0 2.0 InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 KUFRQPKVAWMTJO-LMZWQJSESA-N CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(C2=O)N=C(O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/C NPC473274 Withanolide D n.a. CHEMBL390171 44423094 472.28 -4.4 3.008 3.136 6.0 2.0 96.36 2.0 6.0 InChI=1S/C28H40O6/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/h8-9,16-19,21-24,30-32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19?,21-,22+,23+,24?,25-,26-,27+,28+/m0/s1 SXRVZKCSEISBAO-LZNAQXCMSA-N OC1O[C@H](CC(=C1C)C)[C@@](C1CC[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)(O)C NPC473282 5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione 5-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione CHEMBL392384 147719 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 XJGFVZBTNKODFQ-UHFFFAOYSA-N CC(c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O NPC473391 2'-Hydroxy-3,4',6'-Trimethoxychalcone (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one CHEMBL406837 14034811 314.12 -5.296 3.361 3.509 5.0 1.0 64.99 6.0 2.0 InChI=1S/C18H18O5/c1-21-13-6-4-5-12(9-13)7-8-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b8-7+ AOXAMOYDMUNFNC-BQYQJAHWSA-N COc1cccc(c1)/C=C/C(=O)c1c(O)cc(cc1OC)OC NPC473411 Sid470675 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol CHEMBL419378 5385086 286.12 -4.459 3.58 3.3 4.0 1.0 47.92 5.0 2.0 InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4+ UQIWTPQGJCCTPA-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)O)OC)cc(c1)OC NPC473417 Trifluoperazine 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine CHEMBL422 5566 407.16 -4.851 4.177 4.855 3.0 0.0 9.72 5.0 4.0 InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 ZEWQUBUPAILYHI-UHFFFAOYSA-N CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F NPC473428 TXIYCTDKGVURRS-BDRRLFJXSA-N n.a. CHEMBL429116 23625550 410.1 -4.551 2.246 2.61 8.0 0.0 97.36 5.0 5.0 InChI=1S/C22H18O8/c1-11(23)28-13-5-3-12(4-6-13)9-15-18-22(30-20(15)25)8-7-14-16(19(24)26-2)10-27-21(29-18)17(14)22/h3-10,14,17-18,21H,1-2H3/b15-9+/t14-,17-,18+,21-,22+/m1/s1 TXIYCTDKGVURRS-BDRRLFJXSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/c3ccc(cc3)OC(=O)C)/[C@@H]1O2 NPC473429 Congo Red n.a. CHEMBL429694 n.a. 650.11 -10.721 2.206 5.746 12.0 4.0 215.88 7.0 6.0 InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;; IQFVPQOLBLOTPF-HKXUKFGYSA-L Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+] NPC473451 (+)-3,3'-Bisdemethyltanegool 4-[(2S,3S,4R)-4-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol CHEMBL436990 44423052 348.12 -2.868 0.64 0.454 7.0 6.0 130.61 4.0 3.0 InChI=1S/C18H20O7/c19-7-11-12(17(24)9-1-3-13(20)15(22)5-9)8-25-18(11)10-2-4-14(21)16(23)6-10/h1-6,11-12,17-24H,7-8H2/t11-,12+,17-,18-/m1/s1 XRDXBFUYROIFCX-FVEFGIFQSA-N C1C(C(C(O1)C2=CC(=C(C=C2)O)O)CO)C(C3=CC(=C(C=C3)O)O)O NPC473627 7-Acetyl-14-Deoxywithanolide U [(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate CHEMBL447492 44567003 554.29 -4.409 2.604 3.87 8.0 1.0 116.2 6.0 5.0 InChI=1S/C32H42O8/c1-16-14-27(40-29(36)17(16)2)32(7,37)25-10-8-20-28-21(12-13-30(20,25)5)31(6)22(15-24(28)39-19(4)34)23(38-18(3)33)9-11-26(31)35/h9,11,15,20-21,23-25,27-28,37H,8,10,12-14H2,1-7H3/t20-,21-,23-,24-,25-,27+,28-,30-,31+,32+/m0/s1 HHYOEUJLUNLKAH-FDYAJMLISA-N CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C(C=C5C4(C(=O)C=CC5OC(=O)C)C)OC(=O)C)C)O)C NPC473628 Dihydrodiscorhabdin C n.a. CHEMBL447553 5387734 462.95 -4.345 3.095 3.949 5.0 4.0 80.64 0.0 5.0 InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2 PYSBSZHLMZJQFU-UHFFFAOYSA-N BrC1=CC2(CCNC3=C2C2=NCCc4c2c(C3=O)[nH]c4)C=C(C1O)Br NPC47363 Isopropyl Myristate propan-2-yl tetradecanoate CHEMBL207602 8042 270.26 -6.508 4.637 6.768 2.0 0.0 26.3 14.0 0.0 InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3 AXISYYRBXTVTFY-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC(C)C NPC473635 IFQUEPTUVAUUGK-MAGBKWLRSA-N n.a. CHEMBL447745 44567004 570.28 -4.65 2.486 3.468 9.0 1.0 128.73 6.0 6.0 InChI=1S/C32H42O9/c1-15-14-24(40-28(36)16(15)2)31(7,37)21-9-8-19-25-20(12-13-29(19,21)5)30(6)22(35)10-11-23(38-17(3)33)32(30)27(41-32)26(25)39-18(4)34/h10-11,19-21,23-27,37H,8-9,12-14H2,1-7H3/t19-,20-,21-,23-,24+,25-,26+,27+,29-,30-,31+,32+/m0/s1 IFQUEPTUVAUUGK-MAGBKWLRSA-N CC(=O)O[C@@H]1[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]3([C@@H]1O3)[C@H](C=CC2=O)OC(=O)C)C)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C NPC473718 Atractylochromene 2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol CHEMBL450070 10244247 258.16 -4.064 4.444 5.119 2.0 1.0 29.46 3.0 2.0 InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-11-15(18)10-13(3)16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3 OBBCGWKGCBJQIW-UHFFFAOYSA-N CC1=CC(=CC2=C1OC(C=C2)(C)CCC=C(C)C)O NPC473922 (+)-(20S)-3-(Benzoylamino)-20-(Dimethylamino)-5Alpha-Pregn-2-En-4Beta-Yl Acetate [(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL455316 44584024 506.35 -4.957 4.754 5.465 5.0 0.0 58.97 6.0 5.0 InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1 LANJPWZPYVPLQZ-SKMXPDMESA-N CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4OC(=O)C)NC(=O)C5=CC=CC=C5)C)C)N(C)C NPC473995 Chamuvarinin (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one CHEMBL457676 11342455 604.47 -6.686 5.418 9.716 6.0 2.0 81.29 21.0 4.0 InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3/t28-,30?,31+,32+,33?,34?,35+,36?/m0/s1 IWOYCFRIFNMRSY-PWPZFVDCSA-N CCCCCCC1CCCC(O1)C2CCC(O2)C3CCC(O3)C(CCCCCCCCCCCCC4=CC(OC4=O)C)O NPC473996 (2S)-2',4'-Dihydroxy-2' '-(1-Hydroxy-1-Methylethyl)Dihydrofuro[2,3-H]Flavanone (2S)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one CHEMBL457678 10291777 356.13 -3.961 2.465 3.071 6.0 3.0 96.22 2.0 4.0 InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18?/m0/s1 JXVOAHGNNBAJCD-ZENAZSQFSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c1CC(Oc1cc2)C(O)(C)C NPC474014 2,5-Dideoxy-2,5-Imino-D-Fucitol (2S,3R,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol CHEMBL458368 21129912 147.09 0.141 -0.849 -1.768 4.0 4.0 72.72 1.0 1.0 InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m1/s1 YRBKDBZXOAEMOT-DPYQTVNSSA-N CC1C(C(C(N1)CO)O)O NPC474107 Tecomaquinone n.a. CHEMBL461909 3574508 448.17 -3.787 4.561 7.338 4.0 2.0 58.92 1.0 6.0 InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3 VYNGZASNGVAOMT-UHFFFAOYSA-N CC(=CC1C2=C(C3=C(O1)C4=CC=CC=C4C5=C3C=CC(O5)(C)C)C(=O)C6=CC=CC=C6C2=O)C NPC474324 LMZHAKUXAHOCST-VNTMZGSJSA-N n.a. CHEMBL465295 10429288 371.14 -2.954 2.013 2.005 7.0 0.0 74.3 4.0 5.0 InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1 LMZHAKUXAHOCST-VNTMZGSJSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)C)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 NPC474409 9H-Carbazol-4-Ol 9H-carbazol-4-ol CHEMBL46723 104251 183.07 -3.49 3.173 3.452 2.0 2.0 36.02 0.0 3.0 InChI=1S/C12H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-7,13-14H UEOHATPGKDSULR-UHFFFAOYSA-N C1=CC=C2C(=C1)C3=C(N2)C=CC=C3O NPC474418 Periplogenin 3-O-Beta-Digitoxoside 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL467622 44566917 520.3 -3.79 2.112 2.825 8.0 5.0 132.75 3.0 6.0 InChI=1S/C29H44O8/c1-16-25(32)22(30)13-24(36-16)37-18-4-8-26(2)20-5-9-27(3)19(17-12-23(31)35-15-17)7-11-29(27,34)21(20)6-10-28(26,33)14-18/h12,16,18-22,24-25,30,32-34H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22-,24+,25-,26-,27-,28+,29+/m1/s1 ZHLSFKRYXVZYFT-KGNYYXFWSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)O NPC474423 Digitoxigenin 3-O-[O-Beta-Glucopyranosyl-(1->6)-O-Beta-Glucopyranosyl-(1->4)-O-Beta-Digitalopyranosyl-(1->4)-Beta-Cymaropyranoside] 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-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]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CHEMBL467975 44566915 1002.5 -2.958 2.069 2.011 21.0 10.0 307.74 13.0 9.0 InChI=1S/C49H78O21/c1-21-41(69-46-40(58)43(61-6)42(22(2)65-46)70-45-39(57)37(55)35(53)31(68-45)20-63-44-38(56)36(54)34(52)30(18-50)67-44)29(60-5)17-33(64-21)66-25-9-12-47(3)24(16-25)7-8-28-27(47)10-13-48(4)26(11-14-49(28,48)59)23-15-32(51)62-19-23/h15,21-22,24-31,33-46,50,52-59H,7-14,16-20H2,1-6H3/t21-,22-,24-,25+,26-,27+,28-,29-,30-,31-,33+,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+/m1/s1 SGNSJSCRNZVJBP-LHEWADCBSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)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]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)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)C NPC474453 Kazinol S 5-[3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]propyl]-3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL469113 44569902 480.29 -3.216 4.148 7.088 5.0 4.0 93.45 10.0 3.0 InChI=1S/C30H40O5/c1-8-29(4,5)23-14-20(24(31)17-25(23)32)11-9-10-19-15-26(33)28(34)22(16-27-30(6,7)35-27)21(19)13-12-18(2)3/h8,12,14-15,17,27,31-34H,1,9-11,13,16H2,2-7H3 YTBAFGRFSDPCBF-UHFFFAOYSA-N CC(=CCC1=C(C(=C(C=C1CCCC2=CC(=C(C=C2O)O)C(C)(C)C=C)O)O)CC3C(O3)(C)C)C NPC474468 Alpha-1-C-(1,10,13-Trihydroxytridecyl)-1,4-Dideoxy-1,4-Imino-D-Arabinitol (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol CHEMBL469435 11773821 395.25 -0.316 -2.103 -1.805 9.0 9.0 173.87 14.0 1.0 InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2/t11?,12?,13?,14-,15-,16-,17-,18-/m1/s1 ABLRAGJKLQYRRX-LXHJOMHSSA-N OCC(CCCCC(CC(CCC[C@H]([C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO)O)O)O)O NPC474478 2,3,9-Trimethoxypterocarpan 2,3,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene CHEMBL469708 11151159 314.12 -4.441 3.395 3.022 5.0 0.0 46.15 3.0 4.0 InChI=1S/C18H18O5/c1-19-10-4-5-11-13-9-22-14-8-17(21-3)16(20-2)7-12(14)18(13)23-15(11)6-10/h4-8,13,18H,9H2,1-3H3 XCRBPIBUMBLGCZ-UHFFFAOYSA-N COC1=CC2=C(C=C1)C3COC4=CC(=C(C=C4C3O2)OC)OC NPC474508 Huratoxin n.a. CHEMBL470375 44559594 584.33 -3.722 4.038 5.224 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+/m0/s1 VWGORPXMXKBHER-WIECMINZSA-N CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@@](O1)(C[C@@H]([C@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C NPC474565 Rhapontigenin 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzene-1,3-diol CHEMBL473518 44563762 272.1 -3.253 3.196 2.616 4.0 2.0 58.92 4.0 2.0 InChI=1S/C16H16O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h3-10,17-18H,1-2H3/b4-3+ WHKSEHKYYXHCTA-ONEGZZNKSA-N COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)O)O)OC NPC474619 2,5-Dimethoxy-Sorgoleone 2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione CHEMBL477128 21668690 372.23 -3.41 3.893 4.538 4.0 2.0 58.92 13.0 1.0 InChI=1S/C23H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h4,6-7,9-10,18H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- ISZNSNPZAIWOAG-HZJYTTRNSA-N COC1=CC(=O)C(=C(C1=O)CCCCCCCC=CCC=CCC=C)OC NPC474772 Xanthokeismins B (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL482098 24970765 440.18 -3.639 2.115 3.093 7.0 5.0 127.45 7.0 3.0 InChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25?/m0/s1 SWONFSQDRVSFHS-VIUSQTLFSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)[C@H](O)[C@H](O2)C(C/C=C/C(O)(C)C)(O)C NPC474880 Ochrolifuanine E (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine CHEMBL486025 44559859 440.29 -3.882 4.553 5.059 4.0 3.0 43.09 3.0 7.0 InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26-,27+,29?/m0/s1 WPRCHZNIQPXBQO-QTZZMGCWSA-N CCC1CN2CCC3C(C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)NC7=CC=CC=C37 NPC474908 Digitoxigenin 3-O-[O-Beta-Glucopyranosyl-(1->6)-O-Beta-Glucopyranosyl-(1->4)-3-O-Acetyl-Beta-Digitoxopyranoside] [(2R,3R,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]-2-methyl-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]oxyoxan-4-yl] acetate CHEMBL487262 44566914 870.42 -3.013 1.947 1.81 18.0 9.0 276.89 11.0 8.0 InChI=1S/C43H66O18/c1-19-38(61-40-37(52)35(50)33(48)29(60-40)18-55-39-36(51)34(49)32(47)28(16-44)59-39)27(57-20(2)45)15-31(56-19)58-23-7-10-41(3)22(14-23)5-6-26-25(41)8-11-42(4)24(9-12-43(26,42)53)21-13-30(46)54-17-21/h13,19,22-29,31-40,44,47-53H,5-12,14-18H2,1-4H3/t19-,22-,23+,24-,25+,26-,27-,28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+/m1/s1 QMFIJGFTYUHBOS-ABSSGRENSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](C)O[C@H](C[C@H]3OC(=O)C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC474926 Aminoglutethimide 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione CHEMBL488 2145 232.12 -1.833 0.861 1.072 4.0 3.0 72.19 2.0 2.0 InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) ROBVIMPUHSLWNV-UHFFFAOYSA-N CCC1(CCC(=NC1=O)O)c1ccc(cc1)N NPC475042 Xanthoangelol B (E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL494082 10409180 408.19 -3.865 3.3 4.332 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+ NCHZAFAGBAEJJJ-BAYITLGHSA-N CC(=C)C(CCC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C)O NPC475052 Cycloaltilisin 7 5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL494579 11811595 406.18 -3.384 4.562 6.032 5.0 2.0 75.99 4.0 4.0 InChI=1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3 VSBUTPUUSVOZDI-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2OC(CC1=O)c1ccc(cc1)O)O)C NPC475066 1-O-Deacetylohchinolide B n.a. CHEMBL495473 11421886 582.28 -4.636 2.828 3.446 9.0 1.0 121.5 6.0 6.0 InChI=1S/C33H42O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-24,27-29,35H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,27-,28+,29-,31-,32+,33-/m1/s1 LHFRBMWFNLUYCY-ABMVXICKSA-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](C[C@H]3OC(=O)C)O)C)\C NPC475085 Sid506292 3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol CHEMBL496633 375151 347.19 -3.945 5.001 6.516 3.0 2.0 45.25 3.0 4.0 InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3 DWMBXHWBPZZCTN-UHFFFAOYSA-N CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=C2C=CC(=C4)O NPC475133 Jerantinine A Acetate n.a. CHEMBL499064 25058087 424.2 -3.487 1.715 1.93 7.0 0.0 77.43 6.0 5.0 InChI=1S/C24H28N2O5/c1-5-23-7-6-9-26-10-8-24(22(23)26)16-11-19(31-14(2)27)18(29-3)12-17(16)25-20(24)15(13-23)21(28)30-4/h6-7,11-12,22,25H,5,8-10,13H2,1-4H3/t22-,23-,24-/m0/s1 IMCYDSFSAPKANT-HJOGWXRNSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(c(c3)OC)OC(=O)C NPC475169 5-[2-(3,5-Dimethoxyphenyl)Ethyl]-2-Methoxyphenol 5-[2-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenol CHEMBL499970 153349 288.14 -4.629 3.644 3.487 4.0 1.0 47.92 6.0 2.0 InChI=1S/C17H20O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h6-11,18H,4-5H2,1-3H3 WOLBPQLCPNJXGD-UHFFFAOYSA-N COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)OC)O NPC475219 Subalpinoside [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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 CHEMBL501279 44566922 724.37 -3.578 2.296 2.362 14.0 7.0 217.97 8.0 7.0 InChI=1S/C37H56O14/c1-17-33(51-34-32(44)31(43)30(42)26(15-38)50-34)24(40)13-28(47-17)49-21-7-9-35(3)20(12-21)5-6-23-22(35)8-10-36(4)29(19-11-27(41)46-16-19)25(48-18(2)39)14-37(23,36)45/h11,17,20-26,28-34,38,40,42-45H,5-10,12-16H2,1-4H3/t17-,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37+/m1/s1 YZMYUSLXATVAEH-ZKZOCXKNSA-N OC[C@H]1O[C@@H](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]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475345 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cynnamoyl), (3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydroxy-2,7-Octadienoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CHEMBL503852 44566569 1997.9 -2.631 0.903 1.923 44.0 20.0 657.12 36.0 14.0 InChI=1S/C96H143NO43/c1-13-91(9,120)27-17-18-43(2)79(118)134-73-52(105)38-126-85(76(73)133-60(107)24-21-46-19-15-14-16-20-46)138-75-64(110)54(39-122-45(4)101)130-86(77(75)139-83-70(116)72(51(104)37-125-83)136-87-78(117)95(121,41-99)42-128-87)140-88(119)96-31-30-89(5,6)32-48(96)47-22-23-57-92(10)28-26-59(90(7,8)56(92)25-29-93(57,11)94(47,12)33-58(96)106)132-80-61(97-44(3)100)65(111)74(137-84-68(114)66(112)63(109)53(34-98)129-84)55(131-80)40-127-81-69(115)71(50(103)36-123-81)135-82-67(113)62(108)49(102)35-124-82/h13-16,18-22,24,48-59,61-78,80-87,98-99,102-106,108-117,120-121H,1,17,23,25-42H2,2-12H3,(H,97,100)/b24-21+,43-18+/t48-,49+,50-,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62-,63+,64+,65+,66-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78-,80-,81-,82-,83-,84-,85-,86-,87-,91+,92-,93+,94+,95+,96+/m0/s1 CRGQIUWGNKROHI-JLEVOCTESA-N CC(=CCCC(C)(C=C)O)C(=O)OC1C(COC(C1OC(=O)C=CC2=CC=CC=C2)OC3C(C(OC(C3OC4C(C(C(CO4)O)OC5C(C(CO5)(CO)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C1(CCC(C(C1CCC9(C8(CC7O)C)C)(C)C)OC1C(C(C(C(O1)COC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)C)(C)C)COC(=O)C)O)O NPC475419 Echujin 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-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]oxyoxan-2-yl]oxy-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 CHEMBL505275 44566920 842.43 -3.132 2.072 1.912 17.0 9.0 259.82 10.0 8.0 InChI=1S/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24+,25-,26-,27-,28-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42+/m1/s1 ITKDSJDYFJAVTJ-AVQXZIHCSA-N CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O NPC475422 Tetradehydrolongicaudatine Y n.a. CHEMBL505319 44559870 586.33 -3.794 3.552 3.697 6.0 3.0 65.97 2.0 10.0 InChI=1S/C38H42N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h2-10,12,21,26-27,32-34,36-37,39,43-44H,11,13-20H2,1H3/b22-2-,23-12-/t26-,27-,32-,33-,34-,36+,37-,38+/m0/s1 SAOCQHSCOLQBFR-NMWCRYOMSA-N OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1[C@H](O)C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2 NPC475479 ULYPVLZRRZENPT-WDYNHAJCSA-N n.a. CHEMBL506363 21582958 608.29 -6.119 3.861 6.147 8.0 1.0 70.65 4.0 8.0 InChI=1S/C37H40N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1 ULYPVLZRRZENPT-WDYNHAJCSA-N CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)OC)OC)OC NPC475514 3Beta-O-[Beta-D-Glucopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Alpha-Larabinopyranosyl]Echinocystic Acid 28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Alpha-D-Glucopyranosyl-(1->3)-Alpha-D-Glucopyranosyl-(1->6)-Beta-Dglucopyranosyl]Ester [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,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]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 CHEMBL507138 44585665 1560.72 -2.221 0.308 -0.222 37.0 22.0 591.35 20.0 12.0 InChI=1S/C71H116O37/c1-25-38(78)42(82)47(87)60(97-25)105-55-31(21-74)101-63(51(91)46(55)86)107-57-41(81)30(20-73)98-58(53(57)93)96-24-33-40(80)44(84)49(89)64(102-33)108-65(94)71-16-15-66(2,3)17-27(71)26-9-10-35-68(6)13-12-37(67(4,5)34(68)11-14-69(35,7)70(26,8)18-36(71)77)103-59-52(92)54(28(76)23-95-59)104-62-50(90)45(85)56(32(22-75)100-62)106-61-48(88)43(83)39(79)29(19-72)99-61/h9,25,27-64,72-93H,10-24H2,1-8H3/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+,59+,60-,61-,62-,63-,64-,68-,69+,70+,71+/m0/s1 XDLYKSGQBSIRPC-VRGZMBMOSA-N CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OCC4C(C(C(C(O4)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C)OC1C(C(C(CO1)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)O)O)O)CO)O)CO)O)O)O NPC475524 Cucurbitacin B [(E,6R)-6-[(2S,8S,9R,10S,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 CHEMBL507237 15944763 558.32 -4.44 1.819 2.92 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-/m0/s1 IXQKXEUSCPEQRD-QATBOUOLSA-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 NPC475527 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-Dglucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}-Echinocystic Acid 28-O-{Beta-D-Apio->Uranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydroxy-2,7-Octadienoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CHEMBL507309 44566570 1867.86 -2.184 0.634 0.9 43.0 21.0 651.05 32.0 13.0 InChI=1S/C87H137NO42/c1-13-82(9,111)20-14-15-36(2)70(109)124-63-42(94)30-116-74(61(63)106)128-67-55(100)46(32-113-38(4)92)121-77(68(67)129-75-62(107)65(44(96)31-117-75)126-78-69(108)86(112,34-90)35-119-78)130-79(110)87-24-23-80(5,6)25-40(87)39-16-17-49-83(10)21-19-51(81(7,8)48(83)18-22-84(49,11)85(39,12)26-50(87)97)123-71-52(88-37(3)91)56(101)66(127-76-59(104)57(102)54(99)45(27-89)120-76)47(122-71)33-118-72-60(105)64(43(95)29-114-72)125-73-58(103)53(98)41(93)28-115-73/h13,15-16,40-69,71-78,89-90,93-108,111-112H,1,14,17-35H2,2-12H3,(H,88,91)/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-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-,84+,85+,86+,87+/m0/s1 CZFYHNRRWXRYCB-XELWLQIFSA-N CC(=CCCC(C)(C=C)O)C(=O)OC1C(COC(C1O)OC2C(C(OC(C2OC3C(C(C(CO3)O)OC4C(C(CO4)(CO)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C)OC1C(C(C(C(O1)COC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)C)(C)C)COC(=O)C)O)O NPC475553 Myrtucommulone F 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]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione CHEMBL508046 25058073 696.39 -4.125 2.907 7.392 10.0 3.0 180.18 11.0 3.0 InChI=1S/C40H56O10/c1-14-15-16-17-20(41)23-28(42)24(21(18(2)3)26-31(45)37(6,7)35(49)38(8,9)32(26)46)30(44)25(29(23)43)22(19(4)5)27-33(47)39(10,11)36(50)40(12,13)34(27)48/h18-19,21-22,42-45,47H,14-17H2,1-13H3/t21-,22-/m1/s1 LQEXHUUSBGSPPT-FGZHOGPDSA-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)C(C)C NPC475556 Corchorusoside C 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL508079 44566921 682.36 -3.26 0.835 1.519 13.0 8.0 211.9 6.0 7.0 InChI=1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1 ZOSJMTBTUZXPSR-YLGHRFGMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)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)[C@@H]([C@H]([C@@H]1O)O)O NPC475590 Digitoxigenin3-O-[O-Beta-D-Glucopyranosyl-(1->6)-O-Beta-D-Glucopyranosyl-(1->4)-Beta-D-Digitoxopyranoside] 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-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]oxyoxan-2-yl]oxy-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 CHEMBL508792 44566919 828.41 -3.056 1.559 1.348 17.0 10.0 270.82 9.0 8.0 InChI=1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3/t18-,20-,21+,22-,23+,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1 NQKAYUABNWNCPK-LCAOPRJFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC475599 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-Dglucopyranosyl}Acacic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydroxy-2,7-Octadienoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-Dglucopyranosylester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-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 CHEMBL508996 44566571 1883.86 -2.068 0.395 0.477 44.0 22.0 671.28 32.0 13.0 InChI=1S/C87H137NO43/c1-13-82(9,112)20-14-15-35(2)70(110)125-63-41(94)29-117-74(61(63)107)129-67-55(101)45(31-114-37(4)92)122-77(68(67)130-75-62(108)65(43(96)30-118-75)127-78-69(109)86(113,33-90)34-120-78)131-79(111)87-25-49(97)80(5,6)23-39(87)38-16-17-48-83(10)21-19-51(81(7,8)47(83)18-22-84(48,11)85(38,12)24-50(87)98)124-71-52(88-36(3)91)56(102)66(128-76-59(105)57(103)54(100)44(26-89)121-76)46(123-71)32-119-72-60(106)64(42(95)28-115-72)126-73-58(104)53(99)40(93)27-116-73/h13,15-16,39-69,71-78,89-90,93-109,112-113H,1,14,17-34H2,2-12H3,(H,88,91)/b35-15+/t39-,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-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-,84+,85+,86+,87+/m0/s1 SGBBPABXAGBALB-VWRFQHBYSA-N CC(=CCCC(C)(C=C)O)C(=O)OC1C(COC(C1O)OC2C(C(OC(C2OC3C(C(C(CO3)O)OC4C(C(CO4)(CO)O)O)O)OC(=O)C56CC(C(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C)OC1C(C(C(C(O1)COC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)NC(=O)C)C)(C)C)O)COC(=O)C)O)O NPC475629 Periplogenin 3-O-(4-O-Beta-Glucopyranosyl-Beta-Digitalopyranoside) 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL509682 44566916 712.37 -3.022 0.888 1.574 14.0 8.0 221.13 7.0 7.0 InChI=1S/C36H56O14/c1-17-29(50-31-27(41)26(40)25(39)23(15-37)49-31)30(45-4)28(42)32(47-17)48-19-5-9-33(2)21-6-10-34(3)20(18-13-24(38)46-16-18)8-12-36(34,44)22(21)7-11-35(33,43)14-19/h13,17,19-23,25-32,37,39-44H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+/m1/s1 WLJHFSPFCOGHJP-RKCBZHQGSA-N CO[C@@H]1[C@@H](O)[C@H](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]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC475652 AMEYBCURMSQBBW-OAMYLOLISA-N n.a. CHEMBL510615 44561220 532.28 -5.136 4.48 6.022 6.0 0.0 71.06 9.0 5.0 InChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1 AMEYBCURMSQBBW-OAMYLOLISA-N CC1CCC(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OCC=CC5=CC=CC=C5)C)OC(=O)C NPC475661 UXQDGBDQIPYMBA-MPPASJILSA-N n.a. CHEMBL510897 44566857 588.4 -3.673 4.779 6.649 7.0 4.0 124.29 17.0 4.0 InChI=1S/C35H56O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)42-27-20-25-29-26(33(29,4)22-36)19-24(3)34(31(25)39)21-23(2)30(38)35(34,41)32(27)40/h20-21,24-26,29-30,32,36,38,40-41H,5-19,22H2,1-4H3/t24-,25+,26-,29+,30+,32-,33-,34+,35-/m1/s1 UXQDGBDQIPYMBA-MPPASJILSA-N CCCCCCCCCCCCCCCC(=O)OC1=CC2C3C(C3(C)CO)CC(C4(C2=O)C=C(C(C4(C1O)O)O)C)C NPC475700 Ochraceolide A n.a. CHEMBL512065 386922 452.33 -5.66 5.077 5.245 3.0 0.0 43.37 0.0 6.0 InChI=1S/C30H44O3/c1-17-23-19(33-25(17)32)16-27(4)14-15-29(6)18(24(23)27)8-9-21-28(5)12-11-22(31)26(2,3)20(28)10-13-30(21,29)7/h18-21,23-24H,1,8-16H2,2-7H3/t18-,19-,20+,21-,23-,24+,27+,28+,29-,30-/m1/s1 YCZVTFNLKYNKPH-JLHSILEKSA-N C=C1[C@@H]2[C@@H](C[C@]3(C)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]23)OC1=O NPC475768 Phenpanstatin [(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] benzoate CHEMBL515014 10502697 429.11 -1.704 0.912 0.984 10.0 5.0 154.78 3.0 5.0 InChI=1S/C21H19NO9/c23-14-12-9(6-10-18(14)30-7-29-10)11-13(22-20(12)27)15(24)16(25)17(26)19(11)31-21(28)8-4-2-1-3-5-8/h1-6,11,13,15-17,19,23-26H,7H2,(H,22,27)/t11-,13-,15+,16+,17-,19-/m1/s1 DJJSHXTUGRWWMI-QUVFKJLXSA-N C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4OC(=O)C5=CC=CC=C5)O)O)O)NC3=O)O NPC475799 Broussoflavonol E 2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL516319 10368916 506.23 -2.623 3.793 6.931 7.0 5.0 131.36 6.0 3.0 InChI=1S/C30H34O7/c1-15(2)7-10-18-19(11-8-16(3)4)26(34)24(33)13-21(18)30-28(36)27(35)25-23(32)14-22(31)20(29(25)37-30)12-9-17(5)6/h7-9,13-14,31-34,36H,10-12H2,1-6H3 XYNNBNIJZARIJF-UHFFFAOYSA-N CC(=CCC1=C(C(=C(C=C1C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)O)CC=C(C)C)C NPC475845 FHZQSULZQZRVBO-GUGJDKNPSA-N n.a. CHEMBL517229 44570428 399.17 -3.956 2.743 3.333 7.0 0.0 74.3 6.0 5.0 InChI=1S/C22H25NO6/c1-3-18(24)28-17-7-12-5-6-23-10-13-8-15-16(27-11-26-15)9-14(13)20(21(12)23)22(17)29-19(25)4-2/h7-9,17,20-22H,3-6,10-11H2,1-2H3/t17-,20-,21+,22+/m0/s1 FHZQSULZQZRVBO-GUGJDKNPSA-N CCC(=O)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)CC)OCO5 NPC475961 3,3',4',5-Tetramethoxybibenzyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene CHEMBL519743 14079759 302.15 -4.794 3.646 3.693 4.0 0.0 36.92 7.0 2.0 InChI=1S/C18H22O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h7-12H,5-6H2,1-4H3 HCRRYKYLZWKBBM-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)OC)cc(c1)OC NPC475990 Dihydrousambarensine n.a. CHEMBL520569 n.a. 436.26 -5.064 4.382 5.413 4.0 2.0 43.42 2.0 7.0 InChI=1S/C29H32N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-10,19,23,27,29,31-32H,11-17H2,1H3/b18-2+/t19-,23?,27-,29?/m0/s1 JBQRORTXNDQJOM-AGDKNOKHSA-N C/C=C/1\CN2CCC3C([C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 NPC476041 10'-Hydroxyusambarensine 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol CHEMBL523176 44566377 448.23 -4.533 4.341 5.198 5.0 3.0 67.94 2.0 7.0 InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2+/t18-,27-/m0/s1 UXVNNVWPICKMTE-WRLCUUPGSA-N CC=C1CN2CCC3=C(C2CC1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)NC7=CC=CC=C37 NPC476069 Jerantinine B Acetate n.a. CHEMBL524485 25058089 440.19 -3.871 1.522 1.727 8.0 0.0 89.96 6.0 6.0 InChI=1S/C24H28N2O6/c1-5-23-10-13(21(28)30-4)19-24(6-7-26(22(23)24)11-18-20(23)32-18)14-8-17(31-12(2)27)16(29-3)9-15(14)25-19/h8-9,18,20,22,25H,5-7,10-11H2,1-4H3/t18-,20-,22-,23+,24-/m0/s1 ZWUDUCJVIQMXIN-YOQJOLSQSA-N CCC12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC(=C(C=C6N3)OC)OC(=O)C)C(=O)OC NPC476113 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-Dglucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}-Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cinnamoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CHEMBL527074 44566572 1831.8 -2.526 0.688 0.99 42.0 20.0 630.82 29.0 14.0 InChI=1S/C86H129NO41/c1-36(90)87-53-58(102)66(125-75-61(105)59(103)56(100)45(27-88)118-75)47(33-116-72-62(106)64(43(94)30-112-72)123-73-60(104)54(98)41(92)28-113-73)120-71(53)121-51-20-21-82(7)48(81(51,5)6)19-22-83(8)49(82)17-16-39-40-25-80(3,4)23-24-86(40,50(96)26-84(39,83)9)79(109)128-77-69(127-74-63(107)65(44(95)31-114-74)124-78-70(108)85(110,34-89)35-117-78)67(57(101)46(119-77)32-111-37(2)91)126-76-68(55(99)42(93)29-115-76)122-52(97)18-15-38-13-11-10-12-14-38/h10-16,18,40-51,53-78,88-89,92-96,98-108,110H,17,19-35H2,1-9H3,(H,87,90)/b18-15+/t40-,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,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-,82-,83+,84+,85+,86+/m0/s1 NXOJPRIMQZRNEZ-VHBDHRCWSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)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](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=C/c2ccccc2)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC476139 ADCLULBCVNNGML-ZLLHNYIWSA-N n.a. CHEMBL539963 25208761 658.31 -3.327 3.539 7.253 9.0 2.0 128.59 7.0 8.0 InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22?,24?,26-,36?,37-,38-,39+/m0/s1 ADCLULBCVNNGML-ZLLHNYIWSA-N CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)C7CC(O2)(CCC7C(=C)C)C)C NPC476152 VFBTVWAAPNXXAP-MPHWQDBDSA-N n.a. CHEMBL540977 45270567 658.31 -3.186 4.006 8.13 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-MPHWQDBDSA-N CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)OC)O)C)C NPC476210 LJUARHDVFLLQMF-KELXBUOKSA-N n.a. CHEMBL554099 45272281 646.31 -2.924 3.707 7.453 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-KELXBUOKSA-N CC(=CCc1c2O[C@]34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)C(O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C1=O)(C)C)C NPC476216 Gambogefic Acid n.a. CHEMBL554811 25208438 628.3 -2.044 3.778 8.038 8.0 2.0 119.36 5.0 8.0 InChI=1S/C38H44O8/c1-18(2)9-11-22-31-27(23-15-19(3)10-12-24(23)35(5,6)44-31)30(40)28-29(39)25-16-21-17-26-36(7,8)46-37(33(21)41,14-13-20(4)34(42)43)38(25,26)45-32(22)28/h9,13,15-16,21,23-24,26,40H,10-12,14,17H2,1-8H3,(H,42,43)/b20-13-/t21-,23?,24?,26+,37+,38-/m1/s1 FJRORJDZZLUAPP-BUJCIKCXSA-N CC1=CC2C(CC1)C(OC3=C(C4=C(C(=C23)O)C(=O)C5=CC6CC7C5(O4)C(C6=O)(OC7(C)C)CC=C(C)C(=O)O)CC=C(C)C)(C)C NPC476229 VFBTVWAAPNXXAP-NVRXUDDSSA-N n.a. CHEMBL556736 45268014 658.31 -3.243 3.959 7.97 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-NVRXUDDSSA-N CO[C@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C=C[C@@](O1)(C)CCC=C(C)C NPC476283 Ugonin T 7-(3,4-dihydroxyphenyl)-4-hydroxy-2,3,3-trimethyl-2H-furo[3,2-g]chromen-5-one CHEMBL561780 44234198 354.11 -3.918 2.589 4.255 6.0 3.0 100.13 1.0 4.0 InChI=1S/C20H18O6/c1-9-20(2,3)18-16(25-9)8-15-17(19(18)24)13(23)7-14(26-15)10-4-5-11(21)12(22)6-10/h4-9,21-22,24H,1-3H3 TZSQNOYZVLLQQY-UHFFFAOYSA-N CC1Oc2c(C1(C)C)c(O)c1c(c2)oc(cc1=O)c1ccc(c(c1)O)O NPC476295 Ugonin Q 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(1S,5S)-5-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]methyl]chromen-4-one CHEMBL562706 44233940 438.17 -3.54 2.641 4.636 7.0 5.0 131.36 3.0 4.0 InChI=1S/C25H26O7/c1-12-15(25(2,3)7-6-16(12)26)9-14-18(28)10-22-23(24(14)31)20(30)11-21(32-22)13-4-5-17(27)19(29)8-13/h4-5,8,10-11,15-16,26-29,31H,1,6-7,9H2,2-3H3/t15-,16+/m1/s1 OISBJOVEPZACQR-CVEARBPZSA-N O[C@H]1CCC([C@@H](C1=C)Cc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)(C)C NPC476426 Negundoin G (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one CHEMBL602034 46229332 318.22 -4.02 2.309 2.617 3.0 1.0 54.37 2.0 3.0 InChI=1S/C20H30O3/c1-5-19(4)10-7-14-13(17(19)23)11-15(22)16-18(2,3)8-6-9-20(14,16)12-21/h5,11,14-16,21-22H,1,6-10,12H2,2-4H3/t14?,15-,16+,19+,20+/m1/s1 OXNXVJIOIKYEAC-QVYZQTIPSA-N OC[C@@]12CCCC([C@@H]2[C@@H](C=C2C1CC[C@](C2=O)(C)C=C)O)(C)C NPC476440 Tpck N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide CHEMBL60718 439647 351.07 -3.382 1.838 2.729 4.0 1.0 63.24 7.0 2.0 InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 MQUQNUAYKLCRME-INIZCTEOSA-N Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl NPC476464 Chloroquine 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine CHEMBL76 2719 319.18 -3.902 3.723 4.511 3.0 1.0 31.39 7.0 2.0 InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) WHTVZRBIWZFKQO-UHFFFAOYSA-N CCN(CC)CCCC(C)Nc1ccnc2cc(ccc12)Cl NPC476537 8-Tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one n.a. 5315523 438.43 -2.481 3.08 3.638 5.0 4.0 65.19 12.0 1.0 InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-24-26(31)30-23-16-21-28-19-14-13-18-27-20-15-22-29-25/h25,27-29H,2-24H2,1H3,(H,30,31) BIJLNPCGAYTFAD-UHFFFAOYSA-N CCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1 NPC476581 Palmatine Trifluoroacetate 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;2,2,2-trifluoroacetate n.a. 49850521 352.15 -5.452 3.541 3.632 5.0 0.0 40.8 4.0 4.0 InChI=1S/C21H22NO4.C2HF3O2/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;3-2(4,5)1(6)7/h5-6,9-12H,7-8H2,1-4H3;(H,6,7)/q+1;/p-1 VTKAIZPURDIHOT-UHFFFAOYSA-M COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.C(=O)(C(F)(F)F)[O-] NPC476583 Squamostatin-A (2R)-4-[9-[(2R,5S)-5-[(1R,4R)-4-[(2S,5S)-5-[(1S,5R)-1,5-dihydroxyundecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one n.a. 44591858 200.1 -0.675 1.074 0.594 4.0 2.0 58.92 3.0 1.0 InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30-,31+,32-,33-,34+,35+,36+/m1/s1 HKIHGTSLUYNNHM-QYGGFNKRSA-N CCCCCC[C@H](CCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@H]([C@@H]2CC[C@H](O2)CCCCCCCCCC3=C[C@H](OC3=O)C)O)O)O)O NPC476701 (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol (1S,2R,4S,7R,8R,10Z,12R)-1,7,11-trimethyl-4-propan-2-yl-15,16-dioxatricyclo[10.2.1.14,7]hexadec-10-ene-2,8-diol n.a. 122196277 338.25 -3.556 2.125 2.568 4.0 2.0 58.92 1.0 3.0 InChI=1S/C20H34O4/c1-13(2)20-11-10-19(5,24-20)16(21)7-6-14(3)15-8-9-18(4,23-15)17(22)12-20/h6,13,15-17,21-22H,7-12H2,1-5H3/b14-6-/t15-,16-,17-,18+,19-,20+/m1/s1 NQFSVTNYDHJLAT-BKEOZZTQSA-N C/C/1=C/C[C@H]([C@]2(CC[C@](O2)(C[C@H]([C@@]3(CC[C@H]1O3)C)O)C(C)C)C)O NPC476705 Boscartin E (1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one n.a. 122196282 352.22 -3.302 0.289 2.215 5.0 1.0 76.13 1.0 3.0 InChI=1S/C20H32O5/c1-12(2)20-7-6-18(4,25-20)16(23)9-15(22)13(3)8-14(21)10-19(5)17(11-20)24-19/h8,12,14,16-17,21,23H,6-7,9-11H2,1-5H3/b13-8+/t14-,16-,17-,18-,19-,20+/m1/s1 YCQANNMZZHKNIZ-ZLIHTVQJSA-N C/C/1=C\\[C@H](C[C@@]2([C@H](O2)C[C@@]3(CC[C@@](O3)([C@@H](CC1=O)O)C)C(C)C)C)O NPC476706 Boscartin F (1S,3R,5R,8E,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one n.a. 122196283 336.23 -4.026 1.581 3.009 4.0 1.0 59.06 1.0 3.0 InChI=1S/C20H32O4/c1-13(2)20-10-9-18(4,24-20)16(22)11-15(21)14(3)7-6-8-19(5)17(12-20)23-19/h7,13,16-17,22H,6,8-12H2,1-5H3/b14-7+/t16-,17-,18-,19-,20+/m1/s1 FPSHEXYMLFPCLF-LVWWODSESA-N C/C/1=C\\CC[C@@]2([C@H](O2)C[C@@]3(CC[C@@](O3)([C@@H](CC1=O)O)C)C(C)C)C NPC476751 buxmicrophylline G (E)-N-[(1S,3R,6S,7S,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide n.a. 45267062 594.4 -4.707 3.1 4.089 7.0 4.0 102.26 8.0 6.0 InChI=1S/C36H54N2O5/c1-22(38(5)6)31-25(41)19-34(4)28-12-11-27-32(2,21-39)29(14-15-35(27)20-36(28,35)17-16-33(31,34)3)37-30(42)13-9-23-8-10-26(43-7)24(40)18-23/h8-10,13,18,22,25,27-29,31,39-41H,11-12,14-17,19-21H2,1-7H3,(H,37,42)/b13-9+/t22-,25+,27?,28-,29-,31-,32-,33+,34-,35+,36-/m0/s1 PGSGUFFVLOKDAE-DQDJTOMWSA-N C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)NC(=O)/C=C/C6=CC(=C(C=C6)OC)O)C)C)O)N(C)C NPC476754 bixmicrophylline B (1S,3R,6S,11S,12S,15E,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one n.a. 45271307 353.27 -4.161 2.895 3.655 2.0 1.0 29.1 1.0 5.0 InChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3/b16-6-/t17?,18-,20-,21+,22-,23+,24-/m0/s1 RGADTGZXHGYDQJ-QOLDVVLXSA-N C/C=C\\1/C(=O)C[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5=C)NC)C)C NPC476960 (7S,9R,17R)-17-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (7S,9R,17R)-17-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one n.a. 44425443 468.25 -4.675 2.223 2.63 6.0 1.0 85.36 1.0 7.0 InChI=1S/C28H36O6/c1-14-24(31)33-20-12-25(14,2)32-13-16(20)18-8-7-17-15-10-23-28(34-23)9-5-6-21(29)27(28,4)19(15)11-22(30)26(17,18)3/h5-6,15-20,22-23,30H,1,7-13H2,2-4H3/t15?,16-,17?,18?,19?,20+,22+,23+,25+,26?,27?,28+/m0/s1 OBTZJKZMPCCZDQ-UGWUAXDBSA-N C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3([C@@H](CC5C4C[C@@H]6[C@]7(C5(C(=O)C=CC7)C)O6)O)C)OC(=O)C2=C NPC476962 Withametelin K (1R,5R,8R)-8-[(6R,12R)-6,12-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one n.a. 44425445 468.25 -4.773 2.174 2.397 6.0 1.0 89.9 1.0 6.0 InChI=1S/C28H36O6/c1-14-25(32)34-22-12-26(14,2)33-13-16(22)18-9-8-17-15-10-21(29)19-6-5-7-23(30)28(19,4)20(15)11-24(31)27(17,18)3/h5-7,15-18,20-22,24,29,31H,1,8-13H2,2-4H3/t15?,16-,17?,18?,20?,21+,22+,24+,26+,27?,28?/m0/s1 TZOSGGFUWXSGEZ-KCQNXTSXSA-N C[C@]12C[C@H]([C@@H](CO1)C3CCC4C3([C@@H](CC5C4C[C@H](C6=CC=CC(=O)C56C)O)O)C)OC(=O)C2=C NPC476964 (1S,5S,7S,9R,11S,12S)-5-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one (1S,5S,7S,9R,11S,12S)-5-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one n.a. 76336754 470.27 -5.048 3.318 3.553 6.0 1.0 85.36 1.0 7.0 InChI=1S/C28H38O6/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23-28(34-23)11-15(29)9-22(30)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,29H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19?,20+,21-,23-,25?,26-,27?,28-/m1/s1 GBOAIYGIMWIRNM-MSSXESCYSA-N C[C@]12C[C@H]([C@@H](CO1)C3CC[C@@H]4C3(CC[C@H]5[C@H]4C[C@@H]6[C@]7(C5(C(=O)C[C@H](C7)O)C)O6)C)OC(=O)C2=C NPC477011 Plagionicin C (2S)-2-methyl-4-[(13S)-2,3,9,13-tetrahydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one n.a. 44583894 612.46 -4.127 4.515 6.846 8.0 6.0 143.75 26.0 2.0 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-20-30(38)33-22-23-34(43-33)31(39)21-16-18-28(36)17-13-12-15-19-29(37)32(40)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 MFTGRNYZFKLFOT-FGDAHWEPSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCC(CCCCCC(C(CC2=C[C@@H](OC2=O)C)O)O)O)O)O NPC477012 Plagionicin D (2S)-2-methyl-4-[(13R)-8,9,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-3-oxotridecyl]-2H-furan-5-one n.a. 44583895 610.44 -4.57 4.481 6.162 8.0 5.0 140.59 26.0 2.0 InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-12-18-31(39)33-23-24-34(43-33)32(40)20-15-19-30(38)29(37)17-14-13-16-28(36)22-21-27-25-26(2)42-35(27)41/h25-26,29-34,37-40H,3-24H2,1-2H3/t26-,29?,30?,31+,32+,33+,34+/m0/s1 VOXWAHYPXDTYMF-FZOMXNFUSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(C(CCCCC(=O)CCC2=C[C@@H](OC2=O)C)O)O)O)O NPC477013 Plagioneurin A [(1R)-1,8-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-3-yl] acetate n.a. 16086534 666.51 -5.773 4.693 8.903 8.0 4.0 129.59 30.0 2.0 InChI=1S/C39H70O8/c1-4-5-6-7-8-9-10-11-15-18-25-35(42)37-26-27-38(47-37)36(43)29-34(46-31(3)40)24-20-19-23-33(41)22-17-14-12-13-16-21-32-28-30(2)45-39(32)44/h28,30,33-38,41-43H,4-27,29H2,1-3H3/t30-,33?,34?,35+,36+,37+,38+/m0/s1 VIGZEOWQMKUZQP-XLFOVRCYSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCC(CCCCCCCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O)O NPC477014 Plagioneurin B [(1S)-1,8-dihydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecan-3-yl] acetate n.a. 44583896 666.51 -4.89 4.984 8.973 8.0 4.0 129.59 30.0 2.0 InChI=1S/C39H70O8/c1-4-5-6-7-8-9-10-11-15-18-25-35(42)37-26-27-38(47-37)36(43)29-34(46-31(3)40)24-20-19-23-33(41)22-17-14-12-13-16-21-32-28-30(2)45-39(32)44/h28,30,33-38,41-43H,4-27,29H2,1-3H3/t30-,33?,34?,35-,36-,37+,38+/m0/s1 VIGZEOWQMKUZQP-NKWRIIGESA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H](CC(CCCCC(CCCCCCCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O)O NPC477015 Plagioneurin C [(1R)-1-hydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-8-oxopentadecan-3-yl] acetate n.a. 16086528 664.49 -5.628 4.898 8.642 8.0 3.0 126.43 30.0 2.0 InChI=1S/C39H68O8/c1-4-5-6-7-8-9-10-11-15-18-25-35(42)37-26-27-38(47-37)36(43)29-34(46-31(3)40)24-20-19-23-33(41)22-17-14-12-13-16-21-32-28-30(2)45-39(32)44/h28,30,34-38,42-43H,4-27,29H2,1-3H3/t30-,34?,35+,36+,37+,38+/m0/s1 IBZMIWHQUSQKBP-WFDUAHCHSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCC(=O)CCCCCCCC2=C[C@@H](OC2=O)C)OC(=O)C)O)O NPC477016 [(1R,13R)-1,13-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-8-oxopentadecan-3-yl] acetate [(1R,13R)-1,13-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-8-oxopentadecan-3-yl] acetate n.a. 16086536 680.49 -5.488 4.481 7.092 9.0 4.0 146.66 30.0 2.0 InChI=1S/C39H68O9/c1-4-5-6-7-8-9-10-11-12-13-22-35(43)37-25-26-38(48-37)36(44)28-34(47-30(3)40)21-17-16-19-32(41)18-14-15-20-33(42)24-23-31-27-29(2)46-39(31)45/h27,29,33-38,42-44H,4-26,28H2,1-3H3/t29-,33+,34?,35+,36+,37+,38+/m0/s1 OJFDGOAJDAPKNG-QLPKJOPDSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCC(=O)CCCC[C@H](CCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O)O NPC477017 [(1R)-1,13-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-8-oxopentadecan-3-yl] acetate [(1R)-1,13-dihydroxy-1-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]-8-oxopentadecan-3-yl] acetate n.a. 44583897 680.49 -5.332 4.513 6.921 9.0 4.0 146.66 30.0 2.0 InChI=1S/C39H68O9/c1-4-5-6-7-8-9-10-11-12-13-22-35(43)37-25-26-38(48-37)36(44)28-34(47-30(3)40)21-17-16-19-32(41)18-14-15-20-33(42)24-23-31-27-29(2)46-39(31)45/h27,29,33-38,42-44H,4-26,28H2,1-3H3/t29-,33?,34?,35+,36+,37+,38+/m0/s1 OJFDGOAJDAPKNG-QZBJIPNWSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCC(=O)CCCCC(CCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O)O NPC477018 plagionicin A (2S)-2-methyl-4-[(3R,13R)-3,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one n.a. 44583892 596.47 -5.718 4.451 7.642 7.0 5.0 123.52 26.0 2.0 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,29-34,36-39H,3-25H2,1-2H3/t27-,29?,30+,31+,32+,33+,34+/m0/s1 CXGJYQUHSPDSCC-NPYHMLDVSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCC[C@H](CCC2=C[C@@H](OC2=O)C)O)O)O)O NPC477277 brevipolide C [1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate n.a. 44178667 402.13 -1.691 0.377 2.198 8.0 3.0 130.36 8.0 3.0 InChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3/b8-6+/t11?,13-,14-,17+,21-/m0/s1 PMVFYHVSZOZDAN-WJWNCLPLSA-N CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O NPC477278 brevipolide D [1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate n.a. 44178665 402.13 -1.691 0.377 2.198 8.0 3.0 130.36 8.0 3.0 InChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3/b8-6-/t11?,13-,14-,17+,21-/m0/s1 PMVFYHVSZOZDAN-GTYXVMTKSA-N CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)O)OC(=O)/C=C\\C3=CC(=C(C=C3)O)O NPC477280 brevipolide F [1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate n.a. 44178756 386.14 -2.071 0.829 2.5 7.0 2.0 110.13 8.0 3.0 InChI=1S/C21H22O7/c1-12(27-19(24)10-7-13-5-8-14(22)9-6-13)20(25)15-11-16(15)21(26)17-3-2-4-18(23)28-17/h2,4-10,12,15-17,21-22,26H,3,11H2,1H3/b10-7-/t12?,15-,16-,17+,21-/m0/s1 BJDMHAYLPGRUFH-BSGJGGAISA-N CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)O)OC(=O)/C=C\\C3=CC=C(C=C3)O NPC477281 4-Hydroxy-trans-cinnamic acid 1-methyl-2-[(1S,2S)-2-[(S)-hydroxy[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl]cyclopropyl]-2-oxoethyl ester [1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate n.a. 44395365 386.14 -2.071 0.829 2.5 7.0 2.0 110.13 8.0 3.0 InChI=1S/C21H22O7/c1-12(27-19(24)10-7-13-5-8-14(22)9-6-13)20(25)15-11-16(15)21(26)17-3-2-4-18(23)28-17/h2,4-10,12,15-17,21-22,26H,3,11H2,1H3/b10-7+/t12?,15-,16-,17+,21-/m0/s1 BJDMHAYLPGRUFH-XRBUDWHNSA-N CC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]2CC=CC(=O)O2)O)OC(=O)/C=C/C3=CC=C(C=C3)O NPC477291 Lafis-10 [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-(3-aminopropyl)piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate n.a. 25111796 680.56 -4.839 4.861 5.907 7.0 3.0 87.9 11.0 6.0 InChI=1S/C42H72N4O3/c1-29-13-18-42(37(48)44-22-10-24-46-27-25-45(26-28-46)23-9-21-43)20-19-40(7)32(36(42)30(29)2)11-12-34-39(6)16-15-35(49-31(3)47)38(4,5)33(39)14-17-41(34,40)8/h11,29-30,33-36H,9-10,12-28,43H2,1-8H3,(H,44,48)/t29-,30+,33+,34-,35+,36+,39+,40-,41-,42+/m1/s1 IUJKWMKQXCXZKK-BLNYKQIKSA-N C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)NCCCN6CCN(CC6)CCCN NPC477292 N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-ursolamide (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-10-hydroxy-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-carboxamide n.a. 25111799 638.55 -4.264 4.744 5.328 6.0 4.0 81.83 9.0 6.0 InChI=1S/C40H70N4O2/c1-28-12-17-40(35(46)42-21-9-23-44-26-24-43(25-27-44)22-8-20-41)19-18-38(6)30(34(40)29(28)2)10-11-32-37(5)15-14-33(45)36(3,4)31(37)13-16-39(32,38)7/h10,28-29,31-34,45H,8-9,11-27,41H2,1-7H3,(H,42,46)/t28-,29+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1 QMUZXPQETORSJB-NUMWABAPSA-N C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)NCCCN6CCN(CC6)CCCN NPC477488 [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate n.a. 118724165 1138.52 -3.463 2.063 2.267 24.0 8.0 336.34 18.0 10.0 InChI=1S/C56H82O24/c1-24(59)31-16-19-56-54(31,6)48(72-27(4)60)46(76-49(67)28-12-10-9-11-13-28)47-53(5)17-15-30(20-29(53)14-18-55(47,56)80-56)73-35-21-32(68-7)42(25(2)70-35)77-52-41(66)45(69-8)43(26(3)71-52)78-51-40(65)38(63)44(34(23-58)75-51)79-50-39(64)37(62)36(61)33(22-57)74-50/h9-13,25-26,29-48,50-52,57-58,61-66H,14-23H2,1-8H3/t25-,26-,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+,55+,56-/m1/s1 LKCFUIHQVNZJMI-ZDMWUKOVSA-N C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@]45[C@@H]3[C@@H]([C@H]([C@]6([C@]4(O5)CC[C@@H]6C(=O)C)C)OC(=O)C)OC(=O)C7=CC=CC=C7)C)OC)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)OC)O NPC477489 [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] acetate [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] acetate n.a. 118724166 710.39 -4.399 2.43 2.788 13.0 3.0 171.97 9.0 7.0 InChI=1S/C37H58O13/c1-17(38)23-11-14-37-35(23,6)32(42)30(47-20(4)39)31-34(5)12-10-22(15-21(34)9-13-36(31,37)50-37)48-25-16-24(43-7)28(19(3)45-25)49-33-27(41)29(44-8)26(40)18(2)46-33/h18-19,21-33,40-42H,9-16H2,1-8H3/t18-,19-,21+,22+,23-,24-,25+,26-,27-,28-,29-,30+,31-,32-,33+,34+,35+,36+,37-/m1/s1 ITXVKLFFCLEGHM-SEGGQGBKSA-N C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4[C@@H]([C@H]([C@]7([C@]5(O6)CC[C@@H]7C(=O)C)C)O)OC(=O)C)C)C)O)OC)O NPC477490 [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate n.a. 118724167 750.42 -4.516 2.984 3.445 13.0 3.0 171.97 10.0 7.0 InChI=1S/C40H62O13/c1-10-19(2)35(45)51-32-33-37(6)14-12-24(17-23(37)11-15-39(33)40(53-39)16-13-25(20(3)41)38(40,7)34(32)44)50-27-18-26(46-8)30(22(5)48-27)52-36-29(43)31(47-9)28(42)21(4)49-36/h10,21-34,36,42-44H,11-18H2,1-9H3/b19-10+/t21-,22-,23+,24+,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,36+,37+,38+,39+,40-/m1/s1 XMNBXDAHYPHWHB-YPKOQSJYSA-N C/C=C(\\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1O)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)C NPC477491 [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate n.a. 118724168 772.4 -4.482 3.227 3.998 13.0 3.0 171.97 10.0 8.0 InChI=1S/C42H60O13/c1-21(43)27-15-18-42-40(27,5)36(46)34(53-37(47)24-11-9-8-10-12-24)35-39(4)16-14-26(19-25(39)13-17-41(35,42)55-42)52-29-20-28(48-6)32(23(3)50-29)54-38-31(45)33(49-7)30(44)22(2)51-38/h8-12,22-23,25-36,38,44-46H,13-20H2,1-7H3/t22-,23-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1 HWLIXTVDAQUXHJ-LWOCCOLGSA-N C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4[C@@H]([C@H]([C@]7([C@]5(O6)CC[C@@H]7C(=O)C)C)O)OC(=O)C8=CC=CC=C8)C)C)O)OC)O NPC477492 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-8,9-dihydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone n.a. 118724169 830.43 -3.624 1.802 1.415 17.0 7.0 245.05 10.0 8.0 InChI=1S/C41H66O17/c1-17(43)22-10-13-41-39(22,5)35(49)30(48)34-38(4)11-9-21(14-20(38)8-12-40(34,41)58-41)54-25-15-23(50-6)31(18(2)52-25)56-37-29(47)33(51-7)32(19(3)53-37)57-36-28(46)27(45)26(44)24(16-42)55-36/h18-37,42,44-49H,8-16H2,1-7H3/t18-,19-,20+,21+,22-,23-,24-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-/m1/s1 YJEXOKKVHFUILN-QTHQHZGVSA-N C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@]45[C@@H]3[C@@H]([C@H]([C@]6([C@]4(O5)CC[C@@H]6C(=O)C)C)O)O)C)OC)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O NPC477493 [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate n.a. 118724170 912.47 -3.83 2.344 2.336 18.0 6.0 251.12 13.0 8.0 InChI=1S/C46H72O18/c1-10-20(2)40(54)61-37-38-43(6)14-12-25(17-24(43)11-15-45(38)46(64-45)16-13-26(21(3)48)44(46,7)39(37)53)59-29-18-27(55-8)34(22(4)57-29)62-42-33(52)36(56-9)35(23(5)58-42)63-41-32(51)31(50)30(49)28(19-47)60-41/h10,22-39,41-42,47,49-53H,11-19H2,1-9H3/b20-10+/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 BCQPDWXLZYJFGT-SNTJMDAJSA-N C/C=C(\\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1O)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C NPC477494 (2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6R)-6-[[(2S,3S,6S,8S,11R,14R,17R,18S,19S)-19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol (2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6R)-6-[[(2S,3S,6S,8S,11R,14R,17R,18S,19S)-19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol n.a. 118724171 652.38 -4.507 3.035 3.598 11.0 3.0 134.53 6.0 9.0 InChI=1S/C35H56O11/c1-16-24(36)27(40-7)25(37)31(42-16)44-26-17(2)41-23(15-20(26)39-6)43-19-11-12-32(3)18(14-19)10-13-35-22-9-8-21-33(22,4)30(38)28(29(32)35)45-34(21,5)46-35/h16-31,36-38H,8-15H2,1-7H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27-,28?,29-,30-,31+,32+,33-,34?,35-/m1/s1 GGLFJRGOZFRYPI-LSJLSSNNSA-N C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4C7[C@H]([C@]8([C@H]5CC[C@H]8C(O7)(O6)C)C)O)C)C)O)OC)O NPC477495 [(1S,3R,6S,7S,8S,9S,10S,11S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-14-oxo-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate [(1S,3R,6S,7S,8S,9S,10S,11S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-14-oxo-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate n.a. 118724164 488.28 -4.492 2.805 3.392 7.0 0.0 99.27 7.0 5.0 InChI=1S/C28H40O7/c1-7-15(2)24(32)34-21-22-25(5)11-9-19(31)14-18(25)8-12-27(22)28(35-27)13-10-20(16(3)29)26(28,6)23(21)33-17(4)30/h15,18,20-23H,7-14H2,1-6H3/t15?,18-,20+,21-,22+,23+,25-,26-,27-,28+/m0/s1 NQDRVWQAEFRUEQ-ZFEXEXADSA-N CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CCC(=O)C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)C NPC477509 methyl (3aS,4S,5S,5aR,9aS,9bR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5a-carboxylate methyl (3aS,4S,5S,5aR,9aS,9bR)-5-acetyloxy-4-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5a-carboxylate n.a. 122178693 446.16 -3.534 1.184 1.59 9.0 0.0 117.73 7.0 4.0 InChI=1S/C23H26O9/c1-10-8-7-9-23(21(27)28-6)15(10)16-14(11(2)19(25)30-16)17(18(23)29-13(4)24)31-20(26)22(5)12(3)32-22/h7-9,12,14-18H,2H2,1,3-6H3/t12-,14-,15+,16-,17-,18+,22-,23+/m0/s1 MJPMGKKVXFTUTF-PAJLOVDVSA-N C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H]([C@H]4C(=CC=C[C@@]4([C@@H]2OC(=O)C)C(=O)OC)C)OC(=O)C3=C NPC477512 methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate methyl (1R,2Z,4S,6R,7E,9R,10S,11S)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate n.a. 122178696 448.14 -3.361 1.035 1.149 10.0 0.0 130.26 7.0 4.0 InChI=1S/C22H24O10/c1-9-16-14(30-19(9)24)7-6-13-15(29-13)8-12(20(25)27-5)17(28-11(3)23)18(16)31-21(26)22(4)10(2)32-22/h6-8,10,13-18H,1H2,2-5H3/b7-6-,12-8+/t10-,13-,14+,15+,16-,17+,18-,22-/m0/s1 TVPJLKRPTAJTQO-DVMHEHNZSA-N C[C@H]1[C@@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H](/C=C\\[C@H]4[C@H](O4)/C=C(\\[C@H]2OC(=O)C)/C(=O)OC)OC(=O)C3=C NPC477861 Chrysopentamine 3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1,10-diol;chloride n.a. 49799721 559.29 -2.853 3.588 5.741 7.0 3.0 85.23 4.0 8.0 InChI=1S/C35H37N5O2.ClH/c1-4-20-19-40-17-14-24-22-11-12-29(41)30(27-10-7-15-38(27)2)32(22)37-33(24)34(40)35(42)25(20)18-28-31-23(13-16-39(28)3)21-8-5-6-9-26(21)36-31;/h4-6,8-9,11-12,19,27-28,36H,1,7,10,13-18H2,2-3H3,(H2,37,41,42);1H/t27-,28+;/m1./s1 IQBXYHKRGWPSAY-CNORLSDQSA-N CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CC[N+]5=C4C(=C(C(=C5)C=C)C[C@H]6C7=C(CCN6C)C8=CC=CC=C8N7)O)O.[Cl-] NPC477878 (7R,11R)-3,7,11,15-tetramethylhexadecanoic acid (7R,11R)-3,7,11,15-tetramethylhexadecanoic acid n.a. 468706 312.3 -6.475 6.148 7.548 2.0 1.0 37.3 14.0 0.0 InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1 RLCKHJSFHOZMDR-PWCSWUJKSA-N C[C@@H](CCC[C@@H](C)CCCC(C)CC(=O)O)CCCC(C)C NPC477893 (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-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 (1S,4aR,5S,7S,8S,8aR)-7-acetyloxy-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 n.a. 118707630 498.26 -4.107 3.441 3.851 7.0 2.0 110.13 10.0 3.0 InChI=1S/C29H38O7/c1-18(14-17-30)12-13-22-19(2)23(35-20(3)31)24(36-26(32)21-10-7-6-8-11-21)25-28(22,4)15-9-16-29(25,5)27(33)34/h6-8,10-11,14,22-25,30H,2,9,12-13,15-17H2,1,3-5H3,(H,33,34)/b18-14+/t22-,23+,24-,25-,28-,29+/m1/s1 GIZWHSIXXJICSK-NFSQIVDPSA-N C/C(=C\\CO)/CC[C@@H]1C(=C)[C@@H]([C@H]([C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3)OC(=O)C NPC477957 (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (2S)-7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one n.a. 73296637 476.26 -2.976 4.332 7.403 5.0 2.0 75.99 6.0 4.0 InChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(30(5,6)33)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1 GUOZFKYIHZVTRA-QBHOUYDASA-N CC(=CCC1=CC(=CC2=C1OC(C2)C(C)(C)O)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C NPC477958 (2S)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (2S)-7-hydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one n.a. 101905252 476.26 -1.948 4.515 7.633 5.0 2.0 75.99 5.0 4.0 InChI=1S/C30H36O5/c1-17(2)7-9-19-13-20(14-21-15-27(33)30(5,6)35-28(19)21)26-16-25(32)23-11-12-24(31)22(29(23)34-26)10-8-18(3)4/h7-8,11-14,26-27,31,33H,9-10,15-16H2,1-6H3/t26-,27?/m0/s1 NUOVQYNGOFQMCJ-QBHOUYDASA-N CC(=CCC1=CC(=CC2=C1OC(C(C2)O)(C)C)[C@@H]3CC(=O)C4=C(O3)C(=C(C=C4)O)CC=C(C)C)C NPC477963 (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one (1R,2R,5S,7S,8S,12R,18S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-one n.a. 90671719 355.21 -4.651 2.369 2.174 4.0 0.0 38.77 0.0 9.0 InChI=1S/C22H29NO3/c1-12-13-4-7-22(17(12)24)15(10-13)21-6-3-5-20(2)14(21)11-16(22)26-19(21)23-8-9-25-18(20)23/h13-16,18-19H,1,3-11H2,2H3/t13-,14+,15-,16+,18?,19-,20+,21-,22+/m0/s1 LEZMMRATPABCNQ-LEUZYGODSA-N C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)C6=O)O[C@@H]4N7C2OCC7 NPC478082 MCJPACZBPWHLOV-RVPUSWGPSA-N n.a. CHEMBL3581905 n.a. 646.39 -5.046 5.397 7.104 7.0 2.0 73.59 5.0 10.0 InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,27+,30+,32-,35-,37-,40-/m0/s1 MCJPACZBPWHLOV-RVPUSWGPSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(c(c2)[C@H]1C[C@@H]2/C(=C\C)/CN([C@H]([C@H]2C(=O)OC)Cc2c1[nH]c1c2cccc1)C)OC NPC478270 SLFJCJQVBPYUBH-KFPDCMGOSA-N n.a. n.a. 127049338 604.41 -4.691 5.133 6.402 5.0 3.0 86.99 7.0 6.0 InChI=1S/C39H56O5/c1-25(2)28-15-20-39(23-40)22-21-37(5)29(34(28)39)12-13-31-35(3)18-17-32(42)36(4,30(35)16-19-38(31,37)6)24-44-33(43)14-9-26-7-10-27(41)11-8-26/h7-11,14,28-32,34,40-42H,1,12-13,15-24H2,2-6H3/b14-9-/t28-,29+,30+,31+,32-,34+,35-,36-,37+,38+,39+/m0/s1 SLFJCJQVBPYUBH-KFPDCMGOSA-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)(COC(=O)/C=C\c6ccc(cc6)O)[C@@H]5CC[C@@]34C)O)[C@@H]12)CO NPC478271 SLFJCJQVBPYUBH-YMQJHZQTSA-N n.a. n.a. 127052736 604.41 -4.691 5.133 6.402 5.0 3.0 86.99 7.0 6.0 InChI=1S/C39H56O5/c1-25(2)28-15-20-39(23-40)22-21-37(5)29(34(28)39)12-13-31-35(3)18-17-32(42)36(4,30(35)16-19-38(31,37)6)24-44-33(43)14-9-26-7-10-27(41)11-8-26/h7-11,14,28-32,34,40-42H,1,12-13,15-24H2,2-6H3/b14-9+/t28-,29+,30+,31+,32-,34+,35-,36-,37+,38+,39+/m0/s1 SLFJCJQVBPYUBH-YMQJHZQTSA-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)(COC(=O)/C=C/c6ccc(cc6)O)[C@@H]5CC[C@@]34C)O)[C@@H]12)CO NPC478272 WPEBBJCCLNBUBV-NQKNNVPYSA-N n.a. n.a. 127052737 222.2 -3.581 3.747 3.567 1.0 1.0 20.23 0.0 1.0 InChI=1S/C40H58O6/c1-25(2)27-14-19-40(23-41)21-20-38(5)28(35(27)40)10-12-32-36(3)17-16-33(43)37(4,31(36)15-18-39(32,38)6)24-46-34(44)13-9-26-8-11-29(42)30(22-26)45-7/h8-9,11,13,22,27-28,31-33,35,41-43H,1,10,12,14-21,23-24H2,2-7H3/b13-9+/t27-,28+,31+,32+,33-,35+,36-,37-,38+,39+,40+/m0/s1 WPEBBJCCLNBUBV-NQKNNVPYSA-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)(COC(=O)/C=C/c6ccc(c(c6)OC)O)[C@@H]5CC[C@@]34C)O)[C@@H]12)CO NPC478275 IFLHDGGEJKVLAF-ASZZAFOJSA-N n.a. n.a. 125115324 824.2 -4.208 2.418 4.737 17.0 5.0 255.02 16.0 6.0 InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)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 IFLHDGGEJKVLAF-ASZZAFOJSA-N CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(cc2)O)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)/C=C\c1ccc(cc1)O)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O NPC478276 IFLHDGGEJKVLAF-AYJANNQZSA-N n.a. n.a. 127049634 824.2 -4.208 2.418 4.737 17.0 5.0 255.02 16.0 6.0 InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)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 IFLHDGGEJKVLAF-AYJANNQZSA-N CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C\c2ccc(cc2)O)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O NPC478328 UNJSTVJOOQEGSQ-MZXODVADSA-N n.a. n.a. 15240820 853.33 -4.445 2.191 3.813 15.0 3.0 218.13 15.0 7.0 InChI=1S/C47H51NO14/c1-25-31(60-43(56)37(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,39(53)36(51)34(25)44(47,4)5)32(59-26(2)49)22-33-46(38,24-58-33)62-27(3)50/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 UNJSTVJOOQEGSQ-MZXODVADSA-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(c1ccccc1)O)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)O NPC478329 CBCXLNKZLIRNPI-KIAQJTORSA-N n.a. n.a. 10652866 787.32 -4.831 2.445 3.864 14.0 3.0 208.9 14.0 6.0 InChI=1S/C43H49NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31,33-34,36,46,48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28+,29+,31-,33+,34-,36-,41+,42-,43+/m0/s1 CBCXLNKZLIRNPI-KIAQJTORSA-N C/C=C(\C)/C(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C(=O)C(=O)C(=C1C)C2(C)C)OC(=O)c1ccccc1)O)O)O NPC478413 IZNFJLPFHAYLPB-UHFFFAOYSA-N n.a. n.a. 134152729 588.21 -5.232 3.766 7.139 7.0 5.0 119.61 5.0 7.0 InChI=1S/C37H32O7/c1-43-31-18-30(41)34(28-12-6-20-16-23(39)9-13-25(20)32(28)31)35-36(42)29(15-19-3-7-22(38)8-4-19)27-11-5-21-17-24(40)10-14-26(21)33(27)37(35)44-2/h3-4,7-10,13-14,16-18,38-42H,5-6,11-12,15H2,1-2H3 IZNFJLPFHAYLPB-UHFFFAOYSA-N COc1cc(c(c2CCc3cc(ccc3-c12)O)c1c(c(Cc2ccc(cc2)O)c2CCc3cc(ccc3-c2c1OC)O)O)O NPC478417 ACONWVRKLNAYKK-UHFFFAOYSA-N n.a. n.a. 134144883 512.18 -7.591 3.639 6.419 7.0 4.0 108.61 4.0 6.0 InChI=1S/C31H28O7/c1-36-25-12-21-16(11-22(25)33)5-8-20-29(21)27(38-3)14-24(35)31(20)30-19-7-4-15-10-17(32)6-9-18(15)28(19)26(37-2)13-23(30)34/h6,9-14,32-35H,4-5,7-8H2,1-3H3 ACONWVRKLNAYKK-UHFFFAOYSA-N COc1cc2-c3c(CCc2cc1O)c(c(cc3OC)O)c1c2CCc3cc(ccc3-c2c(cc1O)OC)O NPC478418 IFSDAJWBUCMOAH-HNNXBMFYSA-N n.a. n.a. 11625818 415.16 -3.618 2.157 1.615 8.0 2.0 104.61 4.0 5.0 InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 IFSDAJWBUCMOAH-HNNXBMFYSA-N CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1c2c([nH]cn2)ncn1 NPC478471 VSWDORGPIHIGNW-UHFFFAOYSA-N n.a. n.a. 65351 344.16 -4.534 1.949 2.293 5.0 0.0 69.04 1.0 5.0 InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8) VSWDORGPIHIGNW-UHFFFAOYSA-N C1CCN(C1)C(=S)S NPC478504 YSDQQAXHVYUZIW-QCIJIYAXSA-N n.a. n.a. 16134956 186.1 -3.634 2.109 2.333 1.0 1.0 20.23 4.0 0.0 InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1 YSDQQAXHVYUZIW-QCIJIYAXSA-N CCCCCCCCCCCCCCCC(=N[C@@H](CCC(=NCCCC[C@@H](C(=N[C@@H](CCC(=O)O)C(=N[C@@H](Cc1ccccc1)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](C)C(=N[C@@H](Cc1c[nH]c2ccccc12)C(=N[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=N[C@@H](CCCNC(=N)N)C(=NCC(=N[C@@H](CCCNC(=N)N)C(=NCC(=O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](C)N=C([C@H](C)N=C([C@H](CCC(=N)O)N=C(CN=C([C@H](CCC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](Cc1ccc(cc1)O)N=C([C@H](CO)N=C([C@H](CO)N=C([C@H](C(C)C)N=C([C@H](CC(=O)O)N=C([C@H](CO)N=C([C@H]([C@@H](C)O)N=C([C@H](Cc1ccccc1)N=C([C@H]([C@@H](C)O)N=C(CN=C([C@H](CCC(=O)O)N=C([C@H](C)N=C([C@H](Cc1cnc[nH]1)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O NPC478516 NMHKTASGTFXJPL-UHFFFAOYSA-N n.a. n.a. 107681 592.33 -4.183 2.614 5.513 9.0 1.0 110.03 29.0 1.0 InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33) NMHKTASGTFXJPL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCN=C(O)OCC(COP(=O)([O-])OCC[n+]1ccsc1)OC NPC47853 IYUCSYOUMNJQMK-RGCKBSEOSA-N n.a. CHEMBL254180 10713566 360.23 -4.185 2.503 2.662 4.0 1.0 63.6 3.0 4.0 InChI=1S/C22H32O4/c1-13-15-6-7-16-21(4)9-5-8-20(3,12-26-14(2)23)17(21)10-18(24)22(16,11-15)19(13)25/h15-18,24H,1,5-12H2,2-4H3/t15-,16+,17-,18-,20-,21+,22-/m1/s1 IYUCSYOUMNJQMK-RGCKBSEOSA-N CC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)C NPC478559 DNASROCQBJLYPF-YXHVYCKLSA-N n.a. n.a. 44420742 2155.02 -2.278 0.942 2.629 48.0 25.0 741.56 36.0 14.0 InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)66(116)58(108)42(5)135-89)29-21-23-41(4)84(129)143-78-45(8)137-90(76(126)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)64(114)51(36-104)139-93)147-88-77(127)79(60(110)44(7)134-88)144-85-72(122)61(111)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(146-87-74(124)67(117)63(113)50(35-103)138-87)70(120)65(115)52(140-92)39-133-91-80(68(118)59(109)43(6)136-91)145-86-73(123)62(112)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,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+,85+,86+,87+,88-,89+,90+,91-,92+,93-,97-,98-,99+,100-,101-,102-/m1/s1 DNASROCQBJLYPF-YXHVYCKLSA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CC/C=C(\C)/C(=O)O[C@H]1C[C@]2(C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[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]([C@@H](C)O2)O)O)O[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)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)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)O1)O)O)O NPC478560 DNASROCQBJLYPF-CPEOKGHOSA-N n.a. n.a. 44420743 2155.02 -2.333 1.042 2.631 48.0 25.0 741.56 36.0 14.0 InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)66(116)58(108)42(5)135-89)29-21-23-41(4)84(129)143-78-45(8)137-90(76(126)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)64(114)51(36-104)139-93)147-88-77(127)79(60(110)44(7)134-88)144-85-72(122)61(111)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(146-87-74(124)67(117)63(113)50(35-103)138-87)70(120)65(115)52(140-92)39-133-91-80(68(118)59(109)43(6)136-91)145-86-73(123)62(112)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,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+,85+,86+,87+,88-,89+,90+,91-,92+,93-,97-,98-,99+,100-,101-,102-/m1/s1 DNASROCQBJLYPF-CPEOKGHOSA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CC/C=C(\C)/C(=O)O[C@H]1C[C@]2(C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@@H](C(C)(C)C4CC[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]([C@@H](C)O2)O)O)O[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)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)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)O1)O)O)O NPC478610 WLPUSKLKLGJITJ-RKRBKVPKSA-N n.a. n.a. 132487951 632.39 -4.479 3.713 4.118 9.0 4.0 127.07 4.0 8.0 InChI=1S/C36H56O9/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/h10,18-21,23-29,37-40H,9,11-17H2,1-8H3/t18-,19-,20-,21+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1 WLPUSKLKLGJITJ-RKRBKVPKSA-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=C4[C@]1(C)[C@H]3O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O2 NPC478615 XLGSEOAVLVTJDH-UHFFFAOYSA-N n.a. n.a. 10069117 392.3 -4.224 3.569 5.504 5.0 3.0 78.43 15.0 4.0 InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28) XLGSEOAVLVTJDH-UHFFFAOYSA-N C(CCCCCC(=O)O)CCCCCN=C(NC12CC3CC(CC(C3)C2)C1)O NPC478620 RCKUCYUYXVJJAY-OUGKLSOGSA-N n.a. n.a. 46881247 702.43 -4.165 3.85 4.8 10.0 3.0 140.98 7.0 8.0 InChI=1S/C40H62O10/c1-20-16-25-23(35(6,7)49-22(3)42)17-40(50-25)31(20)36(8)14-15-39-19-38(39)13-12-28(48-32-29(44)30(47-21(2)41)24(43)18-46-32)34(4,5)26(38)10-11-27(39)37(36,9)33(40)45/h20,23-33,43-45H,10-19H2,1-9H3/t20-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33-,36-,37-,38-,39+,40-/m1/s1 RCKUCYUYXVJJAY-OUGKLSOGSA-N C[C@@H]1C[C@@H]2[C@H](C[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)OC(=O)C)O)O2)C(C)(C)OC(=O)C NPC478668 GLEVLJDDWXEYCO-UHFFFAOYSA-N n.a. n.a. 40634 250.12 -2.922 1.368 2.957 4.0 2.0 66.76 1.0 2.0 InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17) GLEVLJDDWXEYCO-UHFFFAOYSA-N Cc1c(C)c2c(CCC(C)(C(=O)O)O2)c(C)c1O NPC47870 QMZMTFLDQTWANC-PYFUVDDASA-N n.a. n.a. 101717792 456.21 -4.288 1.551 1.935 7.0 1.0 95.2 2.0 8.0 InChI=1S/C26H32O7/c1-22-8-5-18-19(26(22,29)10-7-17(22)15-3-4-21(28)30-13-15)6-9-24-12-16-11-20(25(18,24)14-27)32-23(2,31-16)33-24/h3-4,13-14,16-20,29H,5-12H2,1-2H3/t16-,17+,18-,19+,20+,22+,23+,24-,25-,26-/m0/s1 QMZMTFLDQTWANC-PYFUVDDASA-N C[C@@]12CC[C@H]3[C@@H](CC[C@]45C[C@@H]6C[C@H]([C@]34C=O)O[C@@](C)(O6)O5)[C@]2(CC[C@@H]1c1ccc(=O)oc1)O NPC478702 CAYJBRBGZBCZKO-BHGBQCOSSA-N n.a. n.a. 6440352 598.28 -3.686 2.514 2.518 11.0 2.0 157.03 18.0 3.0 InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 CAYJBRBGZBCZKO-BHGBQCOSSA-N CCOC(=O)/C=C/[C@H](C[C@@H]1CCN=C1O)N=C([C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1cc(C)on1)O NPC478715 FAXGPCHRFPCXOO-LXTPJMTPSA-N n.a. n.a. 5478883 685.46 -4.086 3.32 2.98 14.0 8.0 223.26 27.0 0.0 InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1 FAXGPCHRFPCXOO-LXTPJMTPSA-N CC(C)C[C@@H]([C@H](CC(=N[C@@H](C)C(=N[C@@H](CC(C)C)[C@H](CC(=O)O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@H](C(C)C)N=C(CC(C)C)O)O)O NPC478716 BGGMJBAZWROVFT-VYDXJSESSA-N n.a. n.a. 10472491 341.17 -1.363 0.905 1.433 6.0 1.0 75.43 1.0 4.0 InChI=1S/C19H23N3O3/c1-19(2)17(16(24)10-14-15(23)8-5-9-22(14)19)21-11-20-13-7-4-3-6-12(13)18(21)25/h3-4,6-7,11,14-15,17,23H,5,8-10H2,1-2H3/t14-,15+,17+/m1/s1 BGGMJBAZWROVFT-VYDXJSESSA-N CC1(C)[C@H](C(=O)C[C@@H]2[C@H](CCCN12)O)n1cnc2ccccc2c1=O NPC478721 XRASPMIURGNCCH-UHFFFAOYSA-N n.a. n.a. 68740 272.0 0.099 -1.777 -1.82 9.0 3.0 146.79 4.0 1.0 InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14) XRASPMIURGNCCH-UHFFFAOYSA-N c1cn(CC(O)(P(=O)(O)O)P(=O)(O)O)cn1 NPC478735 NGJMDRAYQMMCCB-UHFFFAOYSA-N n.a. n.a. n.a. 338.13 -4.725 3.368 3.174 6.0 1.0 69.56 7.0 3.0 InChI=1S/C19H18N2O4/c1-24-19(23)15-8-3-5-9-16(15)20-18(22)11-13-12-21(25-2)17-10-6-4-7-14(13)17/h3-10,12H,11H2,1-2H3,(H,20,22) NGJMDRAYQMMCCB-UHFFFAOYSA-N COC(=O)c1ccccc1N=C(Cc1cn(c2ccccc12)OC)O NPC478763 VZTBKEFUSXZHGH-UHFFFAOYSA-N n.a. n.a. n.a. 328.1 -5.049 3.812 3.984 4.0 1.0 43.26 6.0 3.0 InChI=1S/C18H17ClN2O2/c1-2-23-21-12-13(14-7-3-6-10-17(14)21)11-18(22)20-16-9-5-4-8-15(16)19/h3-10,12H,2,11H2,1H3,(H,20,22) VZTBKEFUSXZHGH-UHFFFAOYSA-N CCOn1cc(CC(=Nc2ccccc2Cl)O)c2ccccc12 NPC478764 URZMEZLSYZNYGL-UHFFFAOYSA-N n.a. n.a. n.a. 342.11 -5.783 4.152 4.665 4.0 1.0 43.26 7.0 3.0 InChI=1S/C19H19ClN2O2/c1-2-11-24-22-13-14(15-7-3-6-10-18(15)22)12-19(23)21-17-9-5-4-8-16(17)20/h3-10,13H,2,11-12H2,1H3,(H,21,23) URZMEZLSYZNYGL-UHFFFAOYSA-N CCCOn1cc(CC(=Nc2ccccc2Cl)O)c2ccccc12 NPC478765 JXKXRXMSXRJEFS-UHFFFAOYSA-N n.a. n.a. n.a. 356.13 -6.129 4.353 5.127 4.0 1.0 43.26 8.0 3.0 InChI=1S/C20H21ClN2O2/c1-2-3-12-25-23-14-15(16-8-4-7-11-19(16)23)13-20(24)22-18-10-6-5-9-17(18)21/h4-11,14H,2-3,12-13H2,1H3,(H,22,24) JXKXRXMSXRJEFS-UHFFFAOYSA-N CCCCOn1cc(CC(=Nc2ccccc2Cl)O)c2ccccc12 NPC478766 UFJRIXDICFGUHY-UHFFFAOYSA-N n.a. n.a. n.a. 370.14 -6.494 4.531 5.642 4.0 1.0 43.26 9.0 3.0 InChI=1S/C21H23ClN2O2/c1-2-3-8-13-26-24-15-16(17-9-4-7-12-20(17)24)14-21(25)23-19-11-6-5-10-18(19)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,23,25) UFJRIXDICFGUHY-UHFFFAOYSA-N CCCCCOn1cc(CC(=Nc2ccccc2Cl)O)c2ccccc12 NPC478781 IRTAOXGVJYVRSN-UHFFFAOYSA-N n.a. n.a. n.a. 315.08 -3.286 3.343 3.219 5.0 1.0 59.38 4.0 3.0 InChI=1S/C16H14ClN3O2/c1-22-20-10-11(12-4-2-3-5-15(12)20)8-16(21)19-14-6-7-18-9-13(14)17/h2-7,9-10H,8H2,1H3,(H,18,19,21) IRTAOXGVJYVRSN-UHFFFAOYSA-N COn1cc(CC(=O)N=c2cc[nH]cc2Cl)c2ccccc12 NPC478782 MVIXKSUBESLGSP-UHFFFAOYSA-N n.a. n.a. n.a. 359.03 -3.477 3.285 3.132 5.0 1.0 59.38 4.0 3.0 InChI=1S/C16H14BrN3O2/c1-22-20-10-11(12-4-2-3-5-15(12)20)8-16(21)19-14-6-7-18-9-13(14)17/h2-7,9-10H,8H2,1H3,(H,18,19,21) MVIXKSUBESLGSP-UHFFFAOYSA-N COn1cc(CC(=O)N=c2cc[nH]cc2Br)c2ccccc12 NPC478784 MSZSHIKBSRXZEM-UHFFFAOYSA-N n.a. n.a. n.a. 327.14 -3.522 3.582 3.549 5.0 1.0 59.38 6.0 3.0 InChI=1S/C18H18FN3O2/c1-2-9-24-22-12-13(14-5-3-4-6-17(14)22)10-18(23)21-16-7-8-20-11-15(16)19/h3-8,11-12H,2,9-10H2,1H3,(H,20,21,23) MSZSHIKBSRXZEM-UHFFFAOYSA-N CCCOn1cc(CC(=O)N=c2cc[nH]cc2F)c2ccccc12 NPC478786 JPPDARPGFXISJD-UHFFFAOYSA-N n.a. n.a. n.a. 357.12 -4.088 4.328 4.544 5.0 1.0 59.38 7.0 3.0 InChI=1S/C19H20ClN3O2/c1-2-3-10-25-23-13-14(15-6-4-5-7-18(15)23)11-19(24)22-17-8-9-21-12-16(17)20/h4-9,12-13H,2-3,10-11H2,1H3,(H,21,22,24) JPPDARPGFXISJD-UHFFFAOYSA-N CCCCOn1cc(CC(=O)N=c2cc[nH]cc2Cl)c2ccccc12 NPC478787 KMJDZQLLLXPRGH-UHFFFAOYSA-N n.a. n.a. n.a. 371.14 -4.331 4.534 5.099 5.0 1.0 59.38 8.0 3.0 InChI=1S/C20H22ClN3O2/c1-2-3-6-11-26-24-14-15(16-7-4-5-8-19(16)24)12-20(25)23-18-9-10-22-13-17(18)21/h4-5,7-10,13-14H,2-3,6,11-12H2,1H3,(H,22,23,25) KMJDZQLLLXPRGH-UHFFFAOYSA-N CCCCCOn1cc(CC(=O)N=c2cc[nH]cc2Cl)c2ccccc12 NPC478793 HBOMLICNUCNMMY-XLPZGREQSA-N n.a. n.a. 35370 267.1 -1.936 -0.319 -0.295 9.0 2.0 133.08 3.0 2.0 InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1 HBOMLICNUCNMMY-XLPZGREQSA-N Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)N=[N+]=[N-])c(=O)nc1O NPC478794 CZFFBEXEKNGXKS-UHFFFAOYSA-N n.a. n.a. 54671008 282.22 -5.235 3.777 5.624 3.0 1.0 46.53 10.0 1.0 InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) CZFFBEXEKNGXKS-UHFFFAOYSA-N Cc1nnc(C(=O)NC(C)(C)c2nc(c(c(=O)n2C)O)C(=NCc2ccc(cc2)F)O)o1 NPC47880 Neurolenin B [(3aS,4S,5R,6S,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate CHEMBL1173219 49799795 422.19 -3.295 1.503 2.482 8.0 1.0 116.2 6.0 2.0 InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1 UVRIFAYGSSDVER-MBZNIOTRSA-N C[C@H]1/C=C\C(=O)[C@@](C)(O)[C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)CC(C)C)OC(=O)C NPC478816 KKZJGLLVHKMTCM-UHFFFAOYSA-N n.a. n.a. 4212 444.2 -3.918 1.424 0.878 10.0 9.0 169.83 11.0 3.0 InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 KKZJGLLVHKMTCM-UHFFFAOYSA-N c1cc(c2c(c1NCCNCCO)C(=O)c1c(ccc(c1C2=O)O)O)NCCNCCO NPC478850 ONYFNWIHJBLQKE-ZETCQYMHSA-N n.a. n.a. 2733506 187.13 -1.527 -0.853 -3.251 5.0 5.0 99.2 7.0 0.0 InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1 ONYFNWIHJBLQKE-ZETCQYMHSA-N CC(=N)NCCCC[C@@H](C(=O)O)N NPC478881 CDEJLNVLBXJWGL-KGKIMMDJSA-N n.a. n.a. n.a. 486.13 -4.248 3.006 4.157 8.0 7.0 150.84 4.0 5.0 InChI=1S/C28H22O8/c29-17-6-4-15(5-7-17)28-25(21-11-19(31)13-23(33)27(21)35)20-9-14(2-8-24(20)36-28)1-3-16-10-18(30)12-22(32)26(16)34/h1-13,25,28-35H/b3-1+/t25-,28-/m0/s1 CDEJLNVLBXJWGL-KGKIMMDJSA-N C(=C\c1cc(cc(c1O)O)O)/c1ccc2c(c1)[C@@H](c1cc(cc(c1O)O)O)[C@H](c1ccc(cc1)O)O2 NPC478921 GBXSMTUPTTWBMN-XIRDDKMYSA-N n.a. n.a. 5388962 376.2 -1.824 0.738 1.341 7.0 2.0 95.94 11.0 2.0 InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 GBXSMTUPTTWBMN-XIRDDKMYSA-N CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O NPC478922 YOSHYTLCDANDAN-UHFFFAOYSA-N n.a. n.a. 3749 428.23 -6.543 4.324 5.331 7.0 1.0 87.13 7.0 5.0 InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) YOSHYTLCDANDAN-UHFFFAOYSA-N CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1 NPC478931 PQLXHQMOHUQAKB-UHFFFAOYSA-N n.a. n.a. 3599 407.32 -0.045 1.685 2.98 5.0 0.0 58.59 20.0 0.0 InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 PQLXHQMOHUQAKB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C NPC478949 MAWDEQUQRREYMR-QOAFJEBESA-N n.a. n.a. 90676168 866.47 -5.498 5.517 6.642 7.0 0.0 36.51 1.0 18.0 InChI=1S/C59H58N6O/c1-4-31-28-60-21-19-57-40-14-8-12-18-44(40)65-53(57)37(34(31)24-46(57)60)23-38(56(65)66)45-27-59-41-15-9-11-17-43(41)64-51-49-35-25-47-58(20-22-61(47)29-32(35)5-2)39-13-7-10-16-42(39)63(54(49)58)52(51)50(55(59)64)36-26-48(59)62(45)30-33(36)6-3/h4-18,23,34-37,45-48,53-55H,19-22,24-30H2,1-3H3/b31-4-,32-5-,33-6-/t34-,35-,36-,37-,45+,46-,47-,48-,53-,54-,55-,57+,58+,59+/m0/s1 MAWDEQUQRREYMR-QOAFJEBESA-N C/C=C\1/CN2CC[C@@]34c5ccccc5N5[C@H]4[C@@H](C=C([C@H]4C[C@@]67c8ccccc8N8C9=C%10[C@H]%11C[C@H]%12[C@@]%13(CCN%12C/C/%11=C/C)c%11ccccc%11N(C9=C([C@H]9C[C@@H]6N4C/C/9=C/C)[C@@H]78)[C@@H]%10%13)C5=O)[C@H]1C[C@H]23 NPC479018 NESAGZXSFTYRRE-ANRODGRUSA-N n.a. n.a. 70683917 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/h6,11-14,17-21,27,30-31H,7-9H2,1-5H3/t11-,12-,13-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 NESAGZXSFTYRRE-ANRODGRUSA-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@@H](C(=O)[C@@H](C)[C@@H]2C[C@H]3OC1=O)O)O)O)C(=O)OC)C NPC479033 JHDPQZKDJWISMD-PDBXOOCHSA-N n.a. n.a. 132499765 428.26 -3.035 3.644 3.969 5.0 3.0 86.99 13.0 2.0 InChI=1S/C26H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)20-23(29)25-22(28)18-21(27)19-24(25)31-26/h3-4,6-7,9-10,18-19,27-28,30H,2,5,8,11-17,20H2,1H3/b4-3-,7-6-,10-9- JHDPQZKDJWISMD-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC1(CC(=O)c2c(cc(cc2O1)O)O)O NPC479035 PQLDGVVHXUHEEY-HZJYTTRNSA-N n.a. n.a. 132499769 430.27 -3.047 4.225 5.348 5.0 3.0 86.99 14.0 2.0 InChI=1S/C26H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)20-23(29)25-22(28)18-21(27)19-24(25)31-26/h6-7,9-10,18-19,27-28,30H,2-5,8,11-17,20H2,1H3/b7-6-,10-9- PQLDGVVHXUHEEY-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC1(CC(=O)c2c(cc(cc2O1)O)O)O NPC479065 NVPFTBGGCSIVLT-QLDHPPGQSA-N n.a. n.a. 102221822 1065.52 -4.309 5.409 6.941 17.0 8.0 250.27 16.0 6.0 InChI=1S/C56H75N9O8S2/c1-7-35(4)48-55(72)58-41(24-27-74-5)49(66)60-43(29-34(2)3)50(67)59-42(25-28-75-6)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-/m0/s1 NVPFTBGGCSIVLT-QLDHPPGQSA-N CC[C@H](C)[C@H]1C(=N[C@@H](CCSC)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCSC)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 NPC479073 GJIDPIIOUZERFG-ONEWMBNISA-N n.a. n.a. 636981 1067.5 -3.682 3.943 5.57 18.0 8.0 273.33 15.0 6.0 InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1 GJIDPIIOUZERFG-ONEWMBNISA-N CC(C)C[C@H]1C(=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(=N[C@@H](C(C)C)C(=N[C@@H](CCSC)C(=N1)O)O)O)O)O)O)O NPC479075 ORRAQHDZEMIOLY-YFWBWJTRSA-N n.a. n.a. 102221821 1051.5 -4.376 5.133 6.757 17.0 8.0 250.27 15.0 6.0 InChI=1S/C55H73N9O8S2/c1-33(2)28-42-49(66)58-41(24-27-74-6)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-73-5)48(65)59-42/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1 ORRAQHDZEMIOLY-YFWBWJTRSA-N CC(C)C[C@H]1C(=N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N[C@@H](C(C)C)C(=N[C@@H](CCSC)C(=N1)O)O)O)O)O)O)O NPC479076 BEQUJGNQWZLBLW-ONEWMBNISA-N n.a. n.a. 102132788 1067.5 -3.659 3.995 5.743 18.0 8.0 273.33 15.0 6.0 InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(23-26-74-5)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)24-27-75(6)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?/m0/s1 BEQUJGNQWZLBLW-ONEWMBNISA-N CC(C)C[C@H]1C(=N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](Cc2c[nH]c3ccccc23)C(=N[C@@H](C(C)C)C(=N[C@@H](CCS(=O)C)C(=N1)O)O)O)O)O)O)O NPC479095 OYJUPQUBVKLDQY-UHFFFAOYSA-N n.a. n.a. 129762063 228.09 -3.224 1.996 1.877 4.0 2.0 58.14 2.0 3.0 InChI=1S/C13H12N2O2/c1-17-8-2-3-9-10-4-5-14-12(7-16)13(10)15-11(9)6-8/h2-6,15-16H,7H2,1H3 OYJUPQUBVKLDQY-UHFFFAOYSA-N COc1ccc2c3ccnc(CO)c3[nH]c2c1 NPC479180 LVOTWQBNYCQNBP-KZSSLIOBSA-N n.a. n.a. n.a. 849.36 -4.41 1.966 2.842 16.0 5.0 241.52 16.0 6.0 InChI=1S/C45H55NO15/c1-22(24(3)47)39(53)46-33(27-15-11-9-12-16-27)34(51)41(55)59-29-20-45(56)38(60-40(54)28-17-13-10-14-18-28)36-43(8,30(50)19-31-44(36,21-57-31)61-26(5)49)37(52)35(58-25(4)48)32(23(29)2)42(45,6)7/h9-18,22,24,29-31,33-36,38,47,50-51,56H,19-21H2,1-8H3,(H,46,53)/t22?,24?,29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 LVOTWQBNYCQNBP-KZSSLIOBSA-N CC(C(C)O)C(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)c1ccccc1)O)O)O NPC479181 CZMJAUPMBZNIMB-HANIOFIXSA-N n.a. n.a. n.a. 694.14 -3.553 2.899 7.38 10.0 8.0 180.3 7.0 6.0 InChI=1S/C43H53NO14/c1-21(23(3)45)37(51)44-31(25-14-10-8-11-15-25)33(49)39(53)56-27-19-43(54)36(57-38(52)26-16-12-9-13-17-26)34-41(7,35(50)32(48)30(22(27)2)40(43,5)6)28(47)18-29-42(34,20-55-29)58-24(4)46/h8-17,21,23,27-29,31-34,36,45,47-49,54H,18-20H2,1-7H3,(H,44,51)/t21?,23?,27-,28+,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1 CZMJAUPMBZNIMB-HANIOFIXSA-N CC(C(C)O)C(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C(=O)[C@@H](C(=C1C)C2(C)C)O)OC(=O)c1ccccc1)O)O)O NPC479182 LVOTWQBNYCQNBP-QZRNKZDQSA-N n.a. n.a. n.a. 849.36 -4.192 2.099 2.827 16.0 5.0 241.52 16.0 6.0 InChI=1S/C45H55NO15/c1-22(24(3)47)39(53)46-33(27-15-11-9-12-16-27)34(51)41(55)59-29-20-45(56)38(60-40(54)28-17-13-10-14-18-28)36-43(8,30(50)19-31-44(36,21-57-31)61-26(5)49)37(52)35(58-25(4)48)32(23(29)2)42(45,6)7/h9-18,22,24,29-31,33-36,38,47,50-51,56H,19-21H2,1-8H3,(H,46,53)/t22?,24?,29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 LVOTWQBNYCQNBP-QZRNKZDQSA-N CC(C(C)O)C(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O)C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)c1ccccc1)O)O)O NPC479184 PRSNJXPAQBUJBL-DXKHDLERSA-N n.a. n.a. 101676777 979.42 -3.732 1.421 3.435 19.0 6.0 280.21 20.0 7.0 InChI=1S/C51H65NO18/c1-8-9-12-21-35(56)52-37(29-17-13-10-14-18-29)39(58)46(62)67-32-23-51(63)44(69-45(61)30-19-15-11-16-20-30)42-49(7,43(60)41(66-27(3)53)36(26(32)2)48(51,5)6)33(22-34-50(42,25-65-34)70-28(4)54)68-47-40(59)38(57)31(55)24-64-47/h10-11,13-20,31-34,37-42,44,47,55,57-59,63H,8-9,12,21-25H2,1-7H3,(H,52,56)/t31-,32+,33+,34-,37+,38+,39-,40-,41-,42+,44+,47+,49-,50+,51-/m1/s1 PRSNJXPAQBUJBL-DXKHDLERSA-N CCCCCC(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)c1ccccc1)O)O)O NPC479185 HFXGUURXLRDKBF-URSGQQSGSA-N n.a. n.a. n.a. 981.4 -4.452 1.542 2.28 20.0 7.0 300.44 18.0 7.0 InChI=1S/C50H63NO19/c1-23(25(3)52)43(60)51-35(28-15-11-9-12-16-28)37(57)45(62)67-31-20-50(63)42(69-44(61)29-17-13-10-14-18-29)40-48(8,41(59)39(66-26(4)53)34(24(31)2)47(50,6)7)32(19-33-49(40,22-65-33)70-27(5)54)68-46-38(58)36(56)30(55)21-64-46/h9-18,23,25,30-33,35-40,42,46,52,55-58,63H,19-22H2,1-8H3,(H,51,60)/t23?,25?,30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1 HFXGUURXLRDKBF-URSGQQSGSA-N CC(C(C)O)C(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)c1ccccc1)O)O)O NPC479186 ZKAYZJMOVNQJSQ-LQVLGYDOSA-N n.a. n.a. n.a. 939.39 -4.469 1.137 1.922 19.0 7.0 291.21 16.0 7.0 InChI=1S/C48H61NO18/c1-22(24(3)50)41(58)49-33(26-14-10-8-11-15-26)36(55)43(60)64-29-19-48(61)40(66-42(59)27-16-12-9-13-17-27)38-46(7,39(57)35(54)32(23(29)2)45(48,5)6)30(18-31-47(38,21-63-31)67-25(4)51)65-44-37(56)34(53)28(52)20-62-44/h8-17,22,24,28-31,33-38,40,44,50,52-56,61H,18-21H2,1-7H3,(H,49,58)/t22?,24?,28-,29+,30+,31-,33+,34+,35-,36-,37-,38+,40+,44+,46-,47+,48-/m1/s1 ZKAYZJMOVNQJSQ-LQVLGYDOSA-N CC(C(C)O)C(=N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]1C[C@]2([C@H]([C@H]3[C@@](C)([C@H](C[C@@H]4[C@]3(CO4)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C(=O)[C@@H](C(=C1C)C2(C)C)O)OC(=O)c1ccccc1)O)O)O NPC479190 XMAYWYJOQHXEEK-UHFFFAOYSA-N n.a. n.a. 3823 584.23 -3.861 2.425 2.878 11.0 2.0 154.89 8.0 6.0 InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 XMAYWYJOQHXEEK-UHFFFAOYSA-N CC(=O)N1CCN(CC1)c1ccc(cc1)OCC1COC(Cn2ccnc2)(c2ccc(cc2Cl)Cl)O1 NPC47936 Paraxanthine 1,7-dimethyl-3H-purine-2,6-dione CHEMBL1158 4687 180.06 -2.213 -0.242 -0.504 6.0 1.0 72.68 0.0 2.0 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Cn1c(O)nc2c(c1=O)n(C)cn2 NPC479379 YLJREFDVOIBQDA-UHFFFAOYSA-N n.a. n.a. 1935 198.12 -2.967 2.534 2.813 2.0 2.0 39.64 0.0 3.0 InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) YLJREFDVOIBQDA-UHFFFAOYSA-N c1ccc2c(c1)c(=N)c1CCCCc1[nH]2 NPC479399 YASAKCUCGLMORW-UHFFFAOYSA-N n.a. n.a. 77999 357.11 -4.167 3.024 3.215 6.0 2.0 78.45 7.0 3.0 InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) YASAKCUCGLMORW-UHFFFAOYSA-N CN(CCOc1ccc(cc1)CC1C(=NC(=O)S1)O)c1ccccn1 NPC479427 KAYCKFWCZGZEHA-WEPZFIBGSA-N n.a. n.a. 44429171 298.16 -5.794 4.258 4.409 3.0 0.0 39.44 6.0 2.0 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h4-5,7-11,13-14H,6,12H2,1-3H3/b5-4+,15-11+ KAYCKFWCZGZEHA-WEPZFIBGSA-N CC(C)/C=C/C/C(=C/COc1ccc2ccc(=O)oc2c1)/C NPC479529 DVYLXXIWBUHZPC-MJORSGOVSA-N n.a. n.a. n.a. 192.03 -0.132 -0.764 -1.811 7.0 4.0 132.13 5.0 0.0 InChI=1S/C29H42O3/c1-17-7-8-19-11-13-28(5)20(24(19)18(17)2)9-10-23-26(3)15-21(31)25(32)27(4,16-30)22(26)12-14-29(23,28)6/h7-9,21-23,25,30-32H,10-16H2,1-6H3/t21-,22-,23-,25+,26+,27+,28-,29-/m1/s1 DVYLXXIWBUHZPC-MJORSGOVSA-N Cc1ccc2CC[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)c2c1C NPC479770 KTDZCOWXCWUPEO-UHFFFAOYSA-N n.a. n.a. 4553 314.09 -4.051 1.355 2.78 7.0 1.0 98.54 5.0 2.0 InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3 KTDZCOWXCWUPEO-UHFFFAOYSA-N CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)N(=O)=O NPC479956 SFDROHXKTATJBI-UHFFFAOYSA-N n.a. n.a. 72201086 415.11 -5.337 3.523 3.967 5.0 0.0 44.62 4.0 4.0 InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3 SFDROHXKTATJBI-UHFFFAOYSA-N CC1(C)CN=C(N2CCN(CC2)c2c3cc(CC(F)(F)F)sc3ncn2)S1 NPC480071 KGGVWMAPBXIMEM-UHABWWFJSA-N n.a. n.a. 44277955 664.62 -8.406 7.711 12.898 2.0 0.0 26.3 17.0 5.0 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)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29?,30-,31+,32-,33-,34-,35-,36-/m1/s1 KGGVWMAPBXIMEM-UHABWWFJSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@@H]3CC(CC(=O)C)C(=O)O3)O)O2)O1)O NPC48017 KVFRGYJDJMIUHN-XYNRRMKTSA-N n.a. CHEMBL509964 11657121 578.25 -4.516 3.663 5.288 9.0 0.0 114.43 11.0 5.0 InChI=1S/C33H38O9/c1-20-16-17-26(39-21(2)34)32(19-38-29(36)23-12-8-6-9-13-23)27(41-30(37)24-14-10-7-11-15-24)18-25-28(40-22(3)35)33(20,32)42-31(25,4)5/h6-15,20,25-28H,16-19H2,1-5H3/t20-,25-,26+,27+,28-,32+,33-/m1/s1 KVFRGYJDJMIUHN-XYNRRMKTSA-N C[C@@H]1CC[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 NPC480192 XEEQGYMUWCZPDN-UHFFFAOYSA-N n.a. n.a. 4046 378.12 -2.899 3.493 3.44 3.0 2.0 45.15 4.0 3.0 InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 XEEQGYMUWCZPDN-UHFFFAOYSA-N C1CCNC(C1)C(c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F)O NPC480220 MLDQJTXFUGDVEO-UHFFFAOYSA-N n.a. n.a. 216239 464.09 -6.543 3.564 5.103 7.0 3.0 92.35 9.0 3.0 InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) MLDQJTXFUGDVEO-UHFFFAOYSA-N CNC(=O)c1cc(ccn1)Oc1ccc(cc1)NC(=Nc1ccc(c(c1)C(F)(F)F)Cl)O NPC480239 AGOYDEPGAOXOCK-KCBOHYOISA-N n.a. n.a. 84029 747.48 -3.199 1.067 3.529 14.0 4.0 182.91 8.0 3.0 InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 AGOYDEPGAOXOCK-KCBOHYOISA-N CC[C@@H]1[C@](C)([C@@H]([C@@H](C)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)O)OC)O[C@H]1[C@@H]([C@H](C[C@@H](C)O1)N(C)C)O)OC)O)O NPC480243 MWLSOWXNZPKENC-UHFFFAOYSA-N n.a. n.a. 60490 236.06 -2.064 1.805 2.458 4.0 3.0 66.56 3.0 2.0 InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) MWLSOWXNZPKENC-UHFFFAOYSA-N CC(c1cc2ccccc2s1)N(C(=N)O)O NPC480254 MSHZHSPISPJWHW-PVDLLORBSA-N n.a. n.a. 369976 401.16 -3.756 1.233 2.601 7.0 1.0 89.69 9.0 3.0 InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1 MSHZHSPISPJWHW-PVDLLORBSA-N CC(=CC[C@@H]1[C@@](C)([C@H]2[C@@H]([C@@H](CC[C@@]32CO3)OC(=O)N=C(CCl)O)OC)O1)C NPC480265 FABPRXSRWADJSP-MEDUHNTESA-N n.a. n.a. 152946 401.18 -4.55 1.191 0.032 7.0 2.0 83.8 4.0 5.0 InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1 FABPRXSRWADJSP-MEDUHNTESA-N COc1c2c(cc(c1N1C[C@@H]3CCCN[C@@H]3C1)F)c(=O)c(cn2C1CC1)C(=O)O NPC480387 DOEWDSDBFRHVAP-KRXBUXKQSA-N n.a. n.a. 5353431 207.04 -2.46 1.225 1.657 3.0 0.0 57.93 2.0 1.0 InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+ DOEWDSDBFRHVAP-KRXBUXKQSA-N Cc1ccc(cc1)S(=O)(=O)/C=C/C#N NPC480477 DWXCAOZAIWPIJR-PDSMFRHLSA-N n.a. n.a. 134151269 412.12 -4.284 2.897 2.999 8.0 0.0 81.68 3.0 6.0 InChI=1S/C22H20O8/c1-24-14-4-10(5-15-20(14)29-8-27-15)17-12-6-16-21(30-9-28-16)19(25-2)13(12)3-11-7-26-22(23)18(11)17/h4-6,11,17-18H,3,7-9H2,1-2H3/t11-,17+,18-/m0/s1 DWXCAOZAIWPIJR-PDSMFRHLSA-N COc1cc(cc2c1OCO2)[C@@H]1c2cc3c(c(c2C[C@H]2COC(=O)[C@H]12)OC)OCO3 NPC480480 OZZUFLDUPKLHBA-RRMDADRESA-N n.a. n.a. 102117085 370.18 -5.981 4.326 4.68 5.0 0.0 46.15 4.0 4.0 InChI=1S/C22H26O5/c1-12-6-14-7-17-18(27-11-26-17)10-16(14)21(13(12)2)15-8-19(23-3)22(25-5)20(9-15)24-4/h7-10,12-13,21H,6,11H2,1-5H3/t12-,13+,21-/m1/s1 OZZUFLDUPKLHBA-RRMDADRESA-N C[C@@H]1Cc2cc3c(cc2[C@H]([C@H]1C)c1cc(c(c(c1)OC)OC)OC)OCO3 NPC480593 ORZXYSPOAVJYRU-HOTGVXAUSA-N n.a. n.a. 122623 330.16 -2.673 1.671 1.872 6.0 0.0 66.92 7.0 3.0 InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1 ORZXYSPOAVJYRU-HOTGVXAUSA-N c1ccc(cc1)COC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O NPC480594 VORQNLHEKKTSGM-RAHDMFITSA-N n.a. n.a. n.a. 319.14 -3.13 2.749 3.02 6.0 1.0 70.04 3.0 3.0 InChI=1S/C150H226N42O47S6/c1-15-71(9)114-142(231)173-89(50-77-27-18-17-19-28-77)129(218)184-112(69(5)6)141(230)181-97(132(221)163-74(12)149(238)239)62-242-243-64-99-135(224)180-98-63-241-240-61-81(151)118(207)188-117(76(14)198)148(237)192-48-26-35-105(192)140(229)176-93(57-193)119(208)160-56-109(202)183-116(75(13)197)144(233)187-115(72(10)16-2)143(232)182-100(134(223)177-96(60-196)146(235)190-46-24-33-103(190)138(227)167-86(38-42-110(203)204)120(209)162-73(11)145(234)189-45-23-32-102(189)137(226)168-87(39-43-111(205)206)121(210)165-85(123(212)178-99)37-41-107(153)200)65-244-245-66-101(179-131(220)95(59-195)174-128(217)92(53-108(154)201)171-130(219)94(58-194)175-133(98)222)136(225)185-113(70(7)8)147(236)191-47-25-34-104(191)139(228)172-91(52-79-55-157-67-161-79)127(216)166-84(36-40-106(152)199)122(211)170-90(51-78-54-159-82-30-21-20-29-80(78)82)126(215)169-88(49-68(3)4)125(214)164-83(124(213)186-114)31-22-44-158-150(155)156/h17-21,27-30,54-55,67-76,81,83-105,112-117,159,193-198H,15-16,22-26,31-53,56-66,151H2,1-14H3,(H2,152,199)(H2,153,200)(H2,154,201)(H,157,161)(H,160,208)(H,162,209)(H,163,221)(H,164,214)(H,165,210)(H,166,216)(H,167,227)(H,168,226)(H,169,215)(H,170,211)(H,171,219)(H,172,228)(H,173,231)(H,174,217)(H,175,222)(H,176,229)(H,177,223)(H,178,212)(H,179,220)(H,180,224)(H,181,230)(H,182,232)(H,183,202)(H,184,218)(H,185,225)(H,186,213)(H,187,233)(H,188,207)(H,203,204)(H,205,206)(H,238,239)(H4,155,156,158)/t71-,72-,73-,74-,75+,76+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114-,115-,116-,117-/m0/s1 VORQNLHEKKTSGM-RAHDMFITSA-N CC[C@H](C)[C@H]1C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](C(C)C)C(=N[C@@H](CSSC[C@H]2C(=N[C@H]3CSSC[C@@H](C(=N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=N[C@@H](CO)C(=NCC(=N[C@@H]([C@@H](C)O)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](C(C)C)C(=O)N4CCC[C@H]4C(=N[C@@H](Cc4cnc[nH]4)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](Cc4c[nH]c5ccccc45)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N1)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@H](CC(=N)O)N=C([C@H](CO)N=C3O)O)O)O)C(=N[C@@H](CO)C(=O)N1CCC[C@H]1C(=N[C@@H](CCC(=O)O)C(=N[C@@H](C)C(=O)N1CCC[C@H]1C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CCC(=N)O)C(=N2)O)O)O)O)O)O)O)O)O)O)O)O)N)O)C(=N[C@@H](C)C(=O)O)O)O)O)O NPC480800 KCHIOGFOPPOUJC-UHFFFAOYSA-N n.a. n.a. 71345 369.21 -4.91 3.527 4.164 6.0 0.0 64.55 8.0 3.0 InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 KCHIOGFOPPOUJC-UHFFFAOYSA-N CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(C)nn1 NPC480904 DWJXYEABWRJFSP-XOBRGWDASA-N n.a. n.a. 5311272 732.13 -4.028 1.288 2.937 17.0 10.0 289.8 6.0 8.0 InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1 DWJXYEABWRJFSP-XOBRGWDASA-N C[C@@H](C(=N[C@@H](c1ccccc1)C(=O)OC(C)(C)C)O)N=C(Cc1cc(cc(c1)F)F)O NPC480905 GKDVSIXIYJAZEN-HWIBFZOPSA-N n.a. n.a. n.a. 590.27 -3.101 1.059 2.628 11.0 5.0 176.12 4.0 7.0 InChI=1S/C31H42O11/c1-16-11-29(36,13-24(33)34)31(38)26(40-16)41-22-10-18-3-4-21-20(28(18,15-32)12-23(22)42-31)5-7-27(2)19(6-8-30(21,27)37)17-9-25(35)39-14-17/h9,15-16,18-23,26,36-38H,3-8,10-14H2,1-2H3,(H,33,34)/t16-,18-,19+,20-,21+,22+,23+,26+,27+,28+,29+,30-,31+/m0/s1 GKDVSIXIYJAZEN-HWIBFZOPSA-N C[C@H]1C[C@@](CC(=O)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)O NPC480906 HMPCXZPEEFWOAA-UYOXVWNNSA-N n.a. n.a. n.a. 552.29 -2.762 1.086 1.554 10.0 7.0 173.21 5.0 6.0 InChI=1S/C29H44O10/c1-27-7-5-19-20(29(27,36)9-6-18(27)15-10-22(32)37-13-15)3-2-16-11-17(4-8-28(16,19)14-31)38-26-25(35)24(34)23(33)21(12-30)39-26/h10,16-21,23-26,30-31,33-36H,2-9,11-14H2,1H3/t16-,17-,18-,19+,20-,21-,23-,24-,25-,26-,27-,28-,29+/m1/s1 HMPCXZPEEFWOAA-UYOXVWNNSA-N C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34CO)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O NPC480907 UIGNVJJDWWCWJO-SXENOZIESA-N n.a. n.a. n.a. 258.16 -4.571 3.394 4.353 2.0 1.0 37.3 8.0 0.0 InChI=1S/C30H44O11/c1-28-7-5-20-21(30(28,37)9-6-19(28)16-10-23(33)39-13-16)3-2-17-11-18(4-8-29(17,20)14-38-15-32)40-27-26(36)25(35)24(34)22(12-31)41-27/h10,15,17-22,24-27,31,34-37H,2-9,11-14H2,1H3/t17-,18-,19-,20+,21-,22-,24-,25-,26-,27-,28-,29-,30+/m1/s1 UIGNVJJDWWCWJO-SXENOZIESA-N C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34COC=O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O NPC480909 HILAQNPOEPCBLG-GQZPVMHBSA-N n.a. n.a. n.a. 714.35 -2.343 0.249 0.048 15.0 10.0 252.36 8.0 7.0 InChI=1S/C35H54O15/c1-33-7-5-20-21(35(33,45)9-6-19(33)16-10-24(39)46-14-16)3-2-17-11-18(4-8-34(17,20)15-38)47-32-29(44)30(26(41)23(13-37)49-32)50-31-28(43)27(42)25(40)22(12-36)48-31/h10,17-23,25-32,36-38,40-45H,2-9,11-15H2,1H3/t17-,18-,19-,20+,21-,22-,23-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1 HILAQNPOEPCBLG-GQZPVMHBSA-N C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34CO)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@]2(CC[C@@H]1C1=CC(=O)OC1)O NPC480910 HILAQNPOEPCBLG-UYMRUUHHSA-N n.a. n.a. n.a. 714.35 -2.331 0.294 -0.002 15.0 10.0 252.36 8.0 7.0 InChI=1S/C35H54O15/c1-33-7-5-20-21(35(33,45)9-6-19(33)16-10-24(39)46-14-16)3-2-17-11-18(4-8-34(17,20)15-38)47-32-29(44)30(26(41)23(13-37)49-32)50-31-28(43)27(42)25(40)22(12-36)48-31/h10,17-23,25-32,36-38,40-45H,2-9,11-15H2,1H3/t17-,18-,19-,20+,21-,22-,23-,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1 HILAQNPOEPCBLG-UYMRUUHHSA-N C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34CO)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@]2(CC[C@@H]1C1=CC(=O)OC1)O NPC480914 NPRIURMPEHPCHO-CTQYRYGUSA-N n.a. n.a. n.a. 550.28 -2.763 0.795 1.283 10.0 6.0 170.05 5.0 6.0 InChI=1S/C29H42O10/c1-27-7-5-19-20(29(27,36)9-6-18(27)15-10-22(32)37-13-15)3-2-16-11-17(4-8-28(16,19)14-31)38-26-25(35)24(34)23(33)21(12-30)39-26/h10,14,16-21,23-26,30,33-36H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20-,21-,23-,24-,25-,26-,27-,28-,29+/m1/s1 NPRIURMPEHPCHO-CTQYRYGUSA-N C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C=O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O NPC481083 QRDFPFUBLMGEOQ-PEWPNGIWSA-N n.a. n.a. n.a. 326.12 -3.984 0.789 0.918 5.0 1.0 80.67 0.0 6.0 InChI=1S/C19H18O5/c1-7-5-10(20)6-9-3-4-19-8(2)15(21)17(24-18(19)23)13-14(19)12(9)11(7)16(13)22/h5-6,8,13-15,17,21H,3-4H2,1-2H3/t8-,13-,14-,15-,17-,19-/m1/s1 QRDFPFUBLMGEOQ-PEWPNGIWSA-N Cc1cc(=O)cc2CC[C@@]34[C@H](C)[C@H]([C@@H]([C@@H]5[C@H]3c2c1C5=O)OC4=O)O NPC481104 COPYYMNAMQESON-AYWUQJKHSA-N n.a. n.a. n.a. 294.13 -4.072 1.961 2.705 3.0 0.0 43.37 0.0 6.0 InChI=1S/C19H18O3/c1-9-5-12(20)7-11-3-4-19-10(2)6-15(22-18(19)21)14-8-13(9)16(11)17(14)19/h3-5,7,10,14-15,17H,6,8H2,1-2H3/t10?,14-,15-,17+,19-/m1/s1 COPYYMNAMQESON-AYWUQJKHSA-N Cc1cc(=O)cc2C=C[C@@]34C(C)C[C@H]([C@H]5Cc1c2[C@@H]35)OC4=O NPC481122 MEWOMXWUJQODIA-NLYSSMCFSA-N n.a. n.a. n.a. 326.12 -3.929 1.369 2.062 5.0 1.0 72.83 0.0 7.0 InChI=1S/C19H18O5/c1-7-5-10(20)6-9-3-4-18-8(2)13-16(24-17(18)21)19(22)14(18)12(9)11(7)15(19)23-13/h5-6,8,13-16,22H,3-4H2,1-2H3/t8-,13-,14+,15+,16?,18?,19+/m1/s1 MEWOMXWUJQODIA-NLYSSMCFSA-N Cc1cc(=O)cc2CCC34[C@H](C)[C@@H]5C([C@@]6([C@H]3c2c1[C@@H]6O5)O)OC4=O NPC481151 DCOPUUMXTXDBNB-UHFFFAOYSA-N n.a. n.a. 3033 295.02 -4.769 2.716 4.372 3.0 2.0 49.33 4.0 2.0 InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) DCOPUUMXTXDBNB-UHFFFAOYSA-N c1ccc(c(c1)CC(=O)O)Nc1c(cccc1Cl)Cl NPC481152 KPSRODZRAIWAKH-UHFFFAOYSA-N n.a. n.a. 2763 288.03 -3.591 2.937 3.399 3.0 1.0 46.53 4.0 2.0 InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17) KPSRODZRAIWAKH-UHFFFAOYSA-N CC(C)(C(=O)O)Oc1ccc(cc1)C1CC1(Cl)Cl NPC481153 YZFWTZACSRHJQD-UHFFFAOYSA-N n.a. n.a. 2750 333.14 -4.8 3.993 4.753 4.0 2.0 62.32 5.0 3.0 InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21) YZFWTZACSRHJQD-UHFFFAOYSA-N CC1(CCCCC1)COc1ccc(cc1)CC1C(=NC(=O)S1)O NPC481178 UIAGMCDKSXEBJQ-UHFFFAOYSA-N n.a. n.a. 4497 418.17 -4.39 3.249 2.849 9.0 0.0 117.33 10.0 2.0 InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 UIAGMCDKSXEBJQ-UHFFFAOYSA-N CC(C)OC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCOC)C NPC481191 ATEVVOZVELYRHJ-WAYWQWQTSA-N n.a. n.a. n.a. 370.29 -3.052 5.226 8.376 2.0 1.0 33.37 15.0 2.0 InChI=1S/C25H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-21-22-20-23(26)18-19-25(22)27-24/h5-6,18-21,26H,2-4,7-17H2,1H3/b6-5- ATEVVOZVELYRHJ-WAYWQWQTSA-N CCCC/C=C\CCCCCCCCCCCc1cc2cc(ccc2o1)O NPC481192 QDUFQAAYQKQVHX-UZQCKINESA-N n.a. n.a. n.a. 390.31 -3.262 4.628 7.009 3.0 3.0 60.69 17.0 1.0 InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)20-22-21-24(27)18-19-25(22)28/h5-6,18-19,21,23,26-28H,2-4,7-17,20H2,1H3/b6-5-/t23-/m0/s1 QDUFQAAYQKQVHX-UZQCKINESA-N CCCC/C=C\CCCCCCCCCCC[C@@H](Cc1cc(ccc1O)O)O NPC481194 CBOSKKOKKUAPTJ-CDZZXVROSA-N n.a. n.a. n.a. 408.32 -4.572 4.294 4.767 4.0 2.0 74.6 17.0 1.0 InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)20-25(29)21-23(27)18-19-24(25)28/h5-6,18-19,22,24,26,28-29H,2-4,7-17,20-21H2,1H3/b6-5-/t22-,24+,25-/m0/s1 CBOSKKOKKUAPTJ-CDZZXVROSA-N CCCC/C=C\CCCCCCCCCCC[C@@H](C[C@@]1(CC(=O)C=C[C@H]1O)O)O NPC481195 SVLOYALGRHXVME-HXMPFHBQSA-N n.a. n.a. n.a. 380.29 -4.321 3.91 4.028 4.0 2.0 74.6 15.0 1.0 InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)18-23(27)19-21(25)16-17-22(23)26/h5-6,16-17,20,22,24,26-27H,2-4,7-15,18-19H2,1H3/b6-5-/t20-,22+,23-/m0/s1 SVLOYALGRHXVME-HXMPFHBQSA-N CCCC/C=C\CCCCCCCCC[C@@H](C[C@@]1(CC(=O)C=C[C@H]1O)O)O NPC481271 JJTHROCBOPPGSD-LRFDDAOPSA-N n.a. n.a. 132576240 222.09 -2.312 1.419 1.69 4.0 2.0 66.76 1.0 2.0 InChI=1S/C22H23NO7/c1-13(11-16-12-15(22(26)29-16)4-7-18(23)24)9-10-28-17-6-3-14-5-8-19(25)30-20(14)21(17)27-2/h3,5-6,8-9,12,16H,4,7,10-11H2,1-2H3,(H2,23,24)/b13-9+/t16-/m1/s1 JJTHROCBOPPGSD-LRFDDAOPSA-N C/C(=C\COc1ccc2ccc(=O)oc2c1OC)/C[C@@H]1C=C(CCC(=N)O)C(=O)O1 NPC481663 XPRZIORDEVHURQ-UHFFFAOYSA-N n.a. n.a. 2455 421.04 -5.461 3.651 3.873 6.0 1.0 72.7 6.0 3.0 InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27) XPRZIORDEVHURQ-UHFFFAOYSA-N Cc1c(C(=O)Nc2ccc(cc2)n2c(cc(C(F)(F)F)n2)C(F)(F)F)snn1 NPC481732 ALTFKBHIGVQJSX-BJVPPEAWSA-N n.a. n.a. 10403120 310.14 -2.756 1.483 2.154 6.0 0.0 78.9 9.0 1.0 InChI=1S/C16H22O6/c1-4-5-6-13(20-11(2)17)7-8-15-14(21-12(3)18)9-10-16(19)22-15/h7-10,13-15H,4-6H2,1-3H3/b8-7-/t13-,14+,15+/m1/s1 ALTFKBHIGVQJSX-BJVPPEAWSA-N CCCC[C@H](/C=C\[C@H]1[C@H](C=CC(=O)O1)OC(=O)C)OC(=O)C NPC481742 NHELFTYSELEEFD-MQBLNGIWSA-N n.a. n.a. n.a. 274.12 -3.178 3.386 3.193 4.0 2.0 58.92 5.0 2.0 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-MQBLNGIWSA-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 NPC481743 NVVRSNBQOBTTIZ-DSXNIODISA-N n.a. n.a. n.a. 628.32 -3.721 3.461 4.456 10.0 3.0 144.28 13.0 6.0 InChI=1S/C35H48O10/c1-7-9-11-12-13-14-15-17-32-43-29-25-28-31(19-36,42-28)30(39)33(40)23(18-21(5)26(33)38)35(25,45-32)22(6)27(34(29,44-32)20(3)4)41-24(37)16-10-8-2/h13-15,17-18,22-23,25,27-30,36,39-40H,3,7-12,16,19H2,1-2,4-6H3/b14-13+,17-15+/t22-,23-,25+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1 NVVRSNBQOBTTIZ-DSXNIODISA-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)CCCC)O2)O)O)O5 NPC481744 PCONVUFXNJIGJM-YGYZOSCRSA-N n.a. n.a. n.a. 642.34 -3.711 3.704 4.805 10.0 3.0 144.28 14.0 6.0 InChI=1S/C36H50O10/c1-7-9-11-12-13-14-16-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)24(19-22(5)27(34)39)36(26,46-33)23(6)28(35(30,45-33)21(3)4)42-25(38)17-15-10-8-2/h13-14,16,18-19,23-24,26,28-31,37,40-41H,3,7-12,15,17,20H2,1-2,4-6H3/b14-13+,18-16+/t23-,24-,26+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1 PCONVUFXNJIGJM-YGYZOSCRSA-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)CCCCC)O2)O)O)O5 NPC481773 HTAUZCYAAWBILH-OTSBJUMTSA-N n.a. n.a. n.a. 690.3 -3.479 3.175 4.605 11.0 4.0 164.51 12.0 7.0 InChI=1S/C39H46O11/c1-6-7-8-9-10-11-12-19-36-48-33-29-32-35(21-40,47-32)34(44)37(45)27(20-23(4)30(37)43)39(29,50-36)24(5)31(38(33,49-36)22(2)3)46-28(42)18-15-25-13-16-26(41)17-14-25/h10-20,24,27,29,31-34,40-41,44-45H,2,6-9,21H2,1,3-5H3/b11-10+,18-15+,19-12+/t24-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1 HTAUZCYAAWBILH-OTSBJUMTSA-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/c1ccc(cc1)O)O2)O)O)O5 NPC481774 MBQWOMXEQXUOTL-LRMVXQQHSA-N n.a. n.a. n.a. 688.29 -3.444 2.791 4.008 11.0 4.0 164.51 11.0 7.0 InChI=1S/C39H44O11/c1-6-7-8-9-10-11-12-19-36-48-33-29-32-35(21-40,47-32)34(44)37(45)27(20-23(4)30(37)43)39(29,50-36)24(5)31(38(33,49-36)22(2)3)46-28(42)18-15-25-13-16-26(41)17-14-25/h8-20,24,27,29,31-34,40-41,44-45H,2,6-7,21H2,1,3-5H3/b9-8+,11-10+,18-15+,19-12+/t24-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1 MBQWOMXEQXUOTL-LRMVXQQHSA-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/c1ccc(cc1)O)O2)O)O)O5 NPC481828 FXUAIOOAOAVCGD-XAMCCFCMSA-N n.a. n.a. 11084361 173.11 0.308 -0.359 -0.801 4.0 3.0 63.93 0.0 2.0 InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m0/s1 FXUAIOOAOAVCGD-XAMCCFCMSA-N C1C[C@@H]([C@H]2[C@H]([C@H](CN2C1)O)O)O NPC481840 TZYWCYJVHRLUCT-VABKMULXSA-N n.a. n.a. 462382 475.3 -4.276 5.325 4.109 8.0 3.0 113.6 18.0 1.0 InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 TZYWCYJVHRLUCT-VABKMULXSA-N CC(C)C[C@@H](C=O)N=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N=C(O)OCc1ccccc1)O)O NPC481920 QKICWELGRMTQCR-UHFFFAOYSA-N n.a. n.a. 64927 319.18 -3.902 3.723 4.511 3.0 1.0 31.39 7.0 2.0 InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4) QKICWELGRMTQCR-UHFFFAOYSA-N CCN(CC)CCCC(C)Nc1ccnc2cc(ccc12)Cl.OP(=O)(O)O.OP(=O)(O)O NPC481929 CIWBQSYVNNPZIQ-XYWKZLDCSA-N n.a. n.a. 21800 504.25 -4.865 3.366 3.831 7.0 1.0 106.97 8.0 4.0 InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 CIWBQSYVNNPZIQ-XYWKZLDCSA-N CCC(=O)OCC(=O)[C@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]12C)O)F)OC(=O)CC NPC481992 DPWPWRLQFGFJFI-UHFFFAOYSA-N n.a. n.a. 4688 159.1 -1.651 2.345 2.086 1.0 0.0 3.24 3.0 1.0 InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 DPWPWRLQFGFJFI-UHFFFAOYSA-N C#CCN(C)Cc1ccccc1 NPC482128 OEDXUXSUBLVBSY-IMFDDDINSA-N n.a. n.a. 102364361 404.18 -2.648 1.296 1.308 7.0 1.0 99.13 6.0 2.0 InChI=1S/C22H28O7/c1-6-16(11-23)22(26)29-18-9-12(2)7-8-17(27-15(5)24)13(3)10-19-20(18)14(4)21(25)28-19/h6-7,10,17-20,23H,4,8-9,11H2,1-3,5H3/b12-7+,13-10-,16-6-/t17-,18+,19+,20+/m0/s1 OEDXUXSUBLVBSY-IMFDDDINSA-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)/C NPC482195 YLABXLIBUBLBLD-NPVFZVCGSA-N n.a. n.a. 90645381 659.27 -3.815 3.609 4.531 11.0 0.0 147.69 10.0 6.0 InChI=1S/C37H41NO10/c1-19-16-37-32(45-23(5)40)20(2)17-36(37,48-37)31(41)21(3)29(44-22(4)39)26-27(35(26,6)7)30(47-34(43)25-14-11-15-38-18-25)28(19)46-33(42)24-12-9-8-10-13-24/h8-16,18,20-21,26-30,32H,17H2,1-7H3/b19-16+/t20-,21+,26-,27+,28+,29-,30+,32-,36-,37-/m0/s1 YLABXLIBUBLBLD-NPVFZVCGSA-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]1OC(=O)c1ccccc1)OC(=O)c1cccnc1)C2(C)C)OC(=O)C)O3)OC(=O)C NPC482239 YLHSPTFKUVDKNH-DGXQGDNZSA-N n.a. n.a. n.a. 584.41 -4.095 4.793 7.314 6.0 3.0 104.06 16.0 4.0 InChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h11-12,21-22,25,27-28,30-31,33,37,39,41H,6-10,13-20,23H2,1-5H3/b12-11-/t25-,27+,28-,30+,31-,33+,35+,36-/m1/s1 YLHSPTFKUVDKNH-DGXQGDNZSA-N CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C(=C[C@]23[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 NPC482240 YLHSPTFKUVDKNH-MWAJQZMCSA-N n.a. n.a. n.a. 584.41 -5.2 5.054 7.856 6.0 3.0 104.06 16.0 4.0 InChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h11-12,21-22,25,27-28,30-31,33,37,39,41H,6-10,13-20,23H2,1-5H3/b12-11+/t25-,27+,28-,30+,31-,33+,35+,36-/m1/s1 YLHSPTFKUVDKNH-MWAJQZMCSA-N CCCCCC/C=C/CCCCCCCC(=O)O[C@H]1C(=C[C@]23[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 NPC482241 FERBCNQIQRZHHD-HSRZFIAZSA-N n.a. n.a. n.a. 586.42 -4.584 5.235 8.29 6.0 3.0 104.06 17.0 4.0 InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-26(23-37)21-27-30-28(34(30,4)5)20-25(3)35(32(27)40)22-24(2)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,33-,35+,36-/m1/s1 FERBCNQIQRZHHD-HSRZFIAZSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@@H]([C@@]14O)O)C2=O)C3(C)C)CO NPC482242 OKGDCTKWRQKBTD-BFMXSMNGSA-N n.a. n.a. n.a. 552.31 -5.127 4.109 5.57 7.0 2.0 110.13 11.0 4.0 InChI=1S/C33H44O7/c1-7-8-9-10-11-12-13-14-15-26(35)40-30-20(2)18-32-21(3)16-25-27(31(25,5)6)24(29(32)37)17-23(19-39-22(4)34)28(36)33(30,32)38/h10-15,17-18,21,24-25,27-28,30,36,38H,7-9,16,19H2,1-6H3/b11-10-,13-12-,15-14+/t21-,24+,25-,27+,28-,30+,32+,33+/m1/s1 OKGDCTKWRQKBTD-BFMXSMNGSA-N CCCC/C=C\C=C/C=C/C(=O)O[C@H]1C(=C[C@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(COC(=O)C)[C@H]([C@]13O)O)C2=O)C4(C)C)C NPC482243 OKGDCTKWRQKBTD-XIXIMPGMSA-N n.a. n.a. n.a. 552.31 -4.592 3.927 5.162 7.0 2.0 110.13 11.0 4.0 InChI=1S/C33H44O7/c1-7-8-9-10-11-12-13-14-15-26(35)40-30-20(2)18-32-21(3)16-25-27(31(25,5)6)24(29(32)37)17-23(19-39-22(4)34)28(36)33(30,32)38/h10-15,17-18,21,24-25,27-28,30,36,38H,7-9,16,19H2,1-6H3/b11-10-,13-12+,15-14+/t21-,24+,25-,27+,28-,30+,32+,33+/m1/s1 OKGDCTKWRQKBTD-XIXIMPGMSA-N CCCC/C=C\C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(COC(=O)C)[C@H]([C@]13O)O)C2=O)C4(C)C)C NPC482249 YUAADQTWBPTIHT-RMAIYOACSA-N n.a. n.a. 134140983 760.31 -3.949 2.666 4.826 13.0 0.0 174.87 14.0 4.0 InChI=1S/C42H48O13/c1-23-20-21-41(8,9)38(52-28(6)45)36(51-27(5)44)35(54-40(49)31-18-14-11-15-19-31)25(3)34(53-39(48)30-16-12-10-13-17-30)32-33(50-26(4)43)24(2)22-42(32,37(23)47)55-29(7)46/h10-21,23-24,32-36,38H,3,22H2,1-2,4-9H3/b21-20+/t23-,24-,32+,33-,34-,35-,36+,38+,42+/m0/s1 YUAADQTWBPTIHT-RMAIYOACSA-N C[C@H]1/C=C/C(C)(C)[C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@@H](C)C[C@@]2(C1=O)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C NPC482294 QRIJKODYPMIMSS-IZZHEETASA-N n.a. n.a. 127041906 330.18 -3.808 3.367 5.213 4.0 3.0 73.83 0.0 4.0 InChI=1S/C20H26O4/c1-10-13-15(21)11-6-7-12-19(2,3)8-5-9-20(12,4)14(11)16(22)17(13)24-18(10)23/h12,16-17,22H,5-9H2,1-4H3/t12-,16-,17+,20-/m1/s1 QRIJKODYPMIMSS-IZZHEETASA-N CC1=C2C(=O)C3=C([C@H]([C@H]2OC1=O)O)[C@]1(C)CCCC(C)(C)[C@H]1CC3 NPC482454 AZEXNJIEBDRVJS-SPMDBHELSA-N n.a. n.a. 44575629 498.3 -4.861 3.788 4.694 6.0 3.0 104.06 9.0 4.0 InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22-,23+,25+,28+,29-,30+/m0/s1 AZEXNJIEBDRVJS-SPMDBHELSA-N CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@H](C)[C@]3([C@@H](C=C(C[C@]4([C@H]3C=C(C)C4=O)O)CO)[C@@H]1C2(C)C)O NPC482626 CZBZUDVBLSSABA-UHFFFAOYSA-N n.a. n.a. 24667 180.12 -2.945 3.267 3.277 2.0 1.0 29.46 2.0 1.0 InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3 CZBZUDVBLSSABA-UHFFFAOYSA-N CC(C)(C)c1cc(ccc1O)OC.CC(C)(C)c1cc(ccc1OC)O NPC482636 PATFKHPVQLTOPB-POYBYMJQSA-N n.a. n.a. n.a. 200.1 -1.632 0.489 0.392 4.0 2.0 74.6 1.0 1.0 InChI=1S/C10H16O4/c1-5-7(9(13)14)10(2,3)4-6(11)8(5)12/h6,8,11-12H,4H2,1-3H3,(H,13,14)/t6-,8+/m0/s1 PATFKHPVQLTOPB-POYBYMJQSA-N CC1=C(C(=O)O)C(C)(C)C[C@@H]([C@@H]1O)O NPC482687 COUZVMMRGYONAQ-UHFFFAOYSA-N n.a. n.a. 86765296 339.11 -4.478 1.728 2.752 6.0 2.0 88.62 1.0 4.0 InChI=1S/C19H17NO5/c1-19(2)7-6-9-13(25-19)8-12(22)14-15(9)20-16-10(17(14)23)4-5-11(21)18(16)24-3/h4-8,21-22H,1-3H3,(H,20,23) COUZVMMRGYONAQ-UHFFFAOYSA-N CC1(C)C=Cc2c(cc(c3c2[nH]c2c(ccc(c2OC)O)c3=O)O)O1 NPC482688 DDLZLOKCJHBUHD-WAVHTBQISA-N n.a. n.a. n.a. 355.0 -5.671 3.393 4.582 5.0 3.0 81.24 2.0 4.0 InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+ DDLZLOKCJHBUHD-WAVHTBQISA-N c1ccc2c(c1)/C(=N\O)/C(=C/1\c3ccc(cc3N=C1O)Br)/N2 NPC482713 IOTXSIGGFRQYKW-UHFFFAOYSA-N n.a. n.a. n.a. 386.16 -3.779 4.047 4.365 5.0 3.0 78.51 5.0 4.0 InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3 IOTXSIGGFRQYKW-UHFFFAOYSA-N CCCc1c(c2ccc(cc2)O)nn(c2ccc(cc2)O)c1c1ccc(cc1)O NPC482714 GHZHWDWADLAOIQ-UHFFFAOYSA-N n.a. n.a. 102614 1259.32 -0.628 -0.2 -0.316 29.0 8.0 432.56 28.0 7.0 InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2 GHZHWDWADLAOIQ-UHFFFAOYSA-N c1cc(ccc1CC(C#N)c1ccc(cc1)O)O NPC482753 PGZUMBJQJWIWGJ-ONAKXNSWSA-N n.a. n.a. 78000 312.2 -1.792 1.545 1.029 6.0 3.0 90.65 9.0 1.0 InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1 PGZUMBJQJWIWGJ-ONAKXNSWSA-N CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N=C(C)O)N)C(=O)OCC.OP(=O)(O)O NPC482764 OGSSCWFZICJOMO-YKDBICPDSA-N n.a. n.a. 44576067 250.08 -2.03 0.964 0.752 5.0 2.0 75.99 2.0 3.0 InChI=1S/C13H14O5/c14-9-6-8-12(18-9)11(16)13(17-8)10(15)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10+,11-,12+,13-/m0/s1 OGSSCWFZICJOMO-YKDBICPDSA-N c1ccc(cc1)[C@H]([C@H]1[C@H]([C@H]2[C@H](CC(=O)O2)O1)O)O NPC482833 XUFXOAAUWZOOIT-ZJGALDLUSA-N n.a. n.a. n.a. 645.25 -0.282 -2.521 -3.259 19.0 14.0 321.17 9.0 4.0 InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8-,9+,10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21+,22-,23?,24-,25-/m0/s1 XUFXOAAUWZOOIT-ZJGALDLUSA-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)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O NPC482922 IEHWDPKFDXJDJL-UHFFFAOYSA-N n.a. n.a. 160467 362.21 -2.537 0.796 4.288 5.0 1.0 88.51 7.0 1.0 InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,25-26H,8,10-11H2,1-6H3 IEHWDPKFDXJDJL-UHFFFAOYSA-N CC(=CCC1C(=O)C(=C(C(CC=C(C)C)(C1=O)O)O)C(=O)CC(C)C)C NPC482940 YWTYJOPNNQFBPC-UHFFFAOYSA-N n.a. n.a. 86418 255.05 -1.56 0.499 0.66 7.0 1.0 83.66 4.0 2.0 InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) YWTYJOPNNQFBPC-UHFFFAOYSA-N c1cc(Cl)ncc1CN1CCN=C1NN(=O)=O NPC482954 ZRJBHWIHUMBLCN-HZRLMBICSA-N n.a. n.a. 9794806 242.14 -2.297 1.66 1.754 3.0 3.0 58.88 0.0 3.0 InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1 ZRJBHWIHUMBLCN-HZRLMBICSA-N C/C=C/1\[C@H]2C=C(C)C[C@]1(c1ccc(nc1C2)O)N NPC483212 QOAOBBJDPFYUKJ-WRNHVDCISA-N n.a. n.a. 127030868 346.18 -4.32 2.313 2.554 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+/m0/s1 QOAOBBJDPFYUKJ-WRNHVDCISA-N C=C1[C@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)OC[C@@]312 NPC483238 WHZLWVSNLYWKSA-KLNHGJCOSA-N n.a. n.a. n.a. 541.3 -4.274 3.194 2.925 8.0 2.0 97.69 8.0 7.0 InChI=1S/C22H32O5/c1-12-18(25)21-9-6-15-19(3,4)16(24)7-8-20(15,5)17(21)14(27-13(2)23)10-22(12,26)11-21/h14-17,24,26H,1,6-11H2,2-5H3/t14-,15+,16-,17-,20+,21+,22-/m0/s1 WHZLWVSNLYWKSA-KLNHGJCOSA-N C=C1C(=O)[C@]23CC[C@@H]4C(C)(C)[C@H](CC[C@@]4(C)[C@@H]3[C@H](C[C@@]1(C2)O)OC(=O)C)O NPC483291 JWZZKOKVBUJMES-UHFFFAOYSA-N n.a. n.a. 3779 211.12 -2.022 0.414 0.141 4.0 4.0 72.72 4.0 1.0 InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 JWZZKOKVBUJMES-UHFFFAOYSA-N CC(C)NCC(c1ccc(c(c1)O)O)O NPC483294 AGTPZUQKOYEAOH-MDKUUQCZSA-N n.a. n.a. 5310951 997.57 -2.352 -1.584 -2.803 24.0 15.0 381.39 35.0 4.0 InChI=1S/C47H75N13O11/c1-28(2)24-33(46(70)71)56-42(66)36-17-10-21-58(36)44(68)34(27-61)57-40(64)32(25-29-12-4-3-5-13-29)54-38(62)26-53-41(65)35-16-9-22-59(35)45(69)37-18-11-23-60(37)43(67)31(15-8-20-52-47(50)51)55-39(63)30(49)14-6-7-19-48/h3-5,12-13,28,30-37,61H,6-11,14-27,48-49H2,1-2H3,(H,53,65)(H,54,62)(H,55,63)(H,56,66)(H,57,64)(H,70,71)(H4,50,51,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1 AGTPZUQKOYEAOH-MDKUUQCZSA-N CC(C)C[C@@H](C(=O)O)N=C([C@@H]1CCCN1C(=O)[C@H](CO)N=C([C@H](Cc1ccccc1)N=C(CN=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C([C@H](CCCCN)N)O)O)O)O)O NPC483363 DBABZHXKTCFAPX-UHFFFAOYSA-N n.a. n.a. 4911 285.1 -3.582 1.736 3.193 5.0 1.0 74.68 7.0 1.0 InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) DBABZHXKTCFAPX-UHFFFAOYSA-N CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O NPC48342 Estradiol (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol CHEMBL135 5757 272.18 -3.429 3.775 4.108 2.0 2.0 40.46 0.0 4.0 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 VOXZDWNPVJITMN-ZBRFXRBCSA-N C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O NPC483435 ZXJXZNDDNMQXFV-UHFFFAOYSA-M n.a. n.a. 11057 372.24 -4.84 2.437 4.357 3.0 0.0 9.49 4.0 3.0 InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1 ZXJXZNDDNMQXFV-UHFFFAOYSA-M C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C.[Cl-] NPC483757 LZMKRXSJEAADRC-QVLGIOJXSA-N n.a. n.a. n.a. 464.26 -2.465 4.155 7.142 5.0 4.0 90.15 7.0 3.0 InChI=1S/C29H36O5/c1-18(2)7-6-8-19(3)9-12-22-13-20(15-25(31)28(22)33)10-11-21-14-24(30)23-17-27(32)29(4,5)34-26(23)16-21/h7,9-11,13-16,27,30-33H,6,8,12,17H2,1-5H3/b11-10+,19-9+/t27-/m0/s1 LZMKRXSJEAADRC-QVLGIOJXSA-N CC(=CCC/C(=C/Cc1cc(/C=C/c2cc(c3C[C@@H](C(C)(C)Oc3c2)O)O)cc(c1O)O)/C)C NPC483758 QJSWIQFERWNYJM-XHPROGOUSA-N n.a. n.a. n.a. 480.25 -2.062 3.872 6.033 6.0 4.0 99.38 5.0 4.0 InChI=1S/C29H36O6/c1-17(2)7-6-10-29(5)26(33)15-20-11-18(13-23(31)27(20)35-29)8-9-19-12-22(30)21-16-25(32)28(3,4)34-24(21)14-19/h7-9,11-14,25-26,30-33H,6,10,15-16H2,1-5H3/b9-8+/t25?,26-,29-/m0/s1 QJSWIQFERWNYJM-XHPROGOUSA-N CC(=CCC[C@@]1(C)[C@H](Cc2cc(/C=C/c3cc(c4CC(C(C)(C)Oc4c3)O)O)cc(c2O1)O)O)C NPC483759 OZSHINGQPPSWDW-JADAMXTKSA-N n.a. n.a. n.a. 498.26 -2.837 3.134 4.753 7.0 6.0 130.61 8.0 3.0 InChI=1S/C29H38O7/c1-17(7-11-25(32)28(2,3)35)6-10-20-12-18(14-23(31)27(20)34)8-9-19-13-22(30)21-16-26(33)29(4,5)36-24(21)15-19/h6,8-9,12-15,25-26,30-35H,7,10-11,16H2,1-5H3/b9-8+,17-6+/t25?,26-/m0/s1 OZSHINGQPPSWDW-JADAMXTKSA-N C/C(=C\Cc1cc(/C=C/c2cc(c3C[C@@H](C(C)(C)Oc3c2)O)O)cc(c1O)O)/CCC(C(C)(C)O)O NPC483760 VYHNYBOVGSSVMH-FPZVNABHSA-N n.a. n.a. n.a. 482.27 -3.267 3.434 5.782 6.0 6.0 121.38 10.0 2.0 InChI=1S/C29H38O6/c1-18(2)6-12-23-24(30)15-21(16-25(23)31)10-9-20-14-22(28(34)26(32)17-20)11-7-19(3)8-13-27(33)29(4,5)35/h6-7,9-10,14-17,27,30-35H,8,11-13H2,1-5H3/b10-9+,19-7+ VYHNYBOVGSSVMH-FPZVNABHSA-N CC(=CCc1c(cc(/C=C/c2cc(C/C=C(\C)/CCC(C(C)(C)O)O)c(c(c2)O)O)cc1O)O)C NPC483761 RNBVIZOPZQHBFX-OKGMQGNASA-N n.a. n.a. n.a. 448.26 -2.594 4.955 7.185 4.0 4.0 80.92 10.0 2.0 InChI=1S/C29H36O4/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-15-25-27(31)18-24(19-28(25)32)13-12-23-14-16-26(30)29(33)17-23/h7,9,11-14,16-19,30-33H,5-6,8,10,15H2,1-4H3/b13-12+,21-9+,22-11+ RNBVIZOPZQHBFX-OKGMQGNASA-N CC(=CCC/C(=C/CC/C(=C/Cc1c(cc(/C=C/c2ccc(c(c2)O)O)cc1O)O)/C)/C)C NPC483763 ZNONRWMENUEMDO-ZWAQFZTDSA-N n.a. n.a. n.a. 480.25 -2.966 3.592 5.464 6.0 5.0 110.38 4.0 4.0 InChI=1S/C29H36O6/c1-16(2)6-9-20-21(30)11-18(12-22(20)31)8-7-17-10-19-14-24-28(3,4)25(33)15-26(34)29(24,5)35-27(19)23(32)13-17/h6-8,10-13,24-26,30-34H,9,14-15H2,1-5H3/b8-7+/t24-,25-,26+,29+/m1/s1 ZNONRWMENUEMDO-ZWAQFZTDSA-N CC(=CCc1c(cc(/C=C/c2cc3C[C@@H]4C(C)(C)[C@@H](C[C@@H]([C@@]4(C)Oc3c(c2)O)O)O)cc1O)O)C NPC483764 DASWEROEPLKSEI-UIJRFTGLSA-N n.a. n.a. 11542188 717.5 -2.893 3.091 3.368 12.0 4.0 149.54 24.0 2.0 InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1 DASWEROEPLKSEI-UIJRFTGLSA-N CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=N[C@H](C)[C@H](c1ccccc1)O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)N=C([C@H](C(C)C)NC)O NPC483947 OGIYDFVHFQEFKQ-UHFFFAOYSA-N n.a. n.a. 517293 281.15 -3.144 2.819 3.199 4.0 2.0 47.86 4.0 3.0 InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4) OGIYDFVHFQEFKQ-UHFFFAOYSA-N Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(c1)O.CS(=O)(=O)O NPC483990 FAKRSMQSSFJEIM-RQJHMYQMSA-N n.a. n.a. 44093 217.08 -0.608 -0.328 0.272 4.0 1.0 57.61 4.0 1.0 InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 FAKRSMQSSFJEIM-RQJHMYQMSA-N C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O NPC484007 HYOKZJAQCIHROV-UHFFFAOYSA-N n.a. n.a. 10317739 232.1 -6.067 4.035 4.426 2.0 0.0 17.82 0.0 4.0 InChI=1S/C16H12N2.CHF3O3S/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7) HYOKZJAQCIHROV-UHFFFAOYSA-N Cn1c2ccccc2cc2-c1c1ccccc1n2.C(F)(F)(F)S(=O)(=O)O NPC484017 RBTWRUSWHCTAMJ-UHFFFAOYSA-M n.a. n.a. 10335598 275.12 -6.499 3.397 4.033 3.0 0.0 25.88 1.0 4.0 InChI=1S/C18H15N2O.ClH/c1-12(21)20-16-10-6-4-8-14(16)18-17(20)11-13-7-3-5-9-15(13)19(18)2;/h3-11H,1-2H3;1H/q+1;/p-1 RBTWRUSWHCTAMJ-UHFFFAOYSA-M CC(=O)n1c2ccccc2c2c1cc1ccccc1[n+]2C.[Cl-] NPC484058 QZVAZQOXHOMYJF-RYUDHWBXSA-N n.a. n.a. 9842387 371.1 -2.481 0.219 0.6 7.0 5.0 121.52 11.0 1.0 InChI=1S/C15H21N3O4S2/c1-24-7-6-12(15(21)22)18-13(19)9-2-4-10(5-3-9)17-14(20)11(16)8-23/h2-5,11-12,23H,6-8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1 QZVAZQOXHOMYJF-RYUDHWBXSA-N CSCC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)[C@H](CS)N NPC484078 IUXJOZOFQRGCGE-YKZDDKAVSA-N n.a. n.a. 56670408 3450.49 0.975 3.239 -12.928 92.0 59.0 1577.18 47.0 7.0 InChI=1S/C138H223N47O45S6/c1-10-67(7)107-132(227)173-78(43-65(3)4)120(215)167-73(23-12-15-35-139)115(210)165-74(24-13-16-36-140)118(213)177-88-60-232-233-61-89-127(222)164-72(26-18-38-149-136(143)144)110(205)154-52-99(194)161-80(45-95(142)190)111(206)155-53-98(193)160-79(44-70-31-33-71(189)34-32-70)121(216)176-87-59-231-235-63-91(179-123(218)83(48-105(202)203)172-125(220)86(58-188)174-122(217)82(47-104(200)201)171-117(212)77(28-20-40-151-138(147)148)166-116(211)76(168-126(88)221)27-19-39-150-137(145)146)134(229)184-41-21-29-93(184)129(224)158-51-97(192)159-69(9)109(204)175-90(128(223)183-108(68(8)11-2)133(228)178-89)62-234-236-64-92(135(230)185-42-22-30-94(185)130(225)169-75(119(214)182-107)25-14-17-37-141)180-131(226)106(66(5)6)181-102(197)50-152-96(191)49-153-112(207)81(46-103(198)199)170-124(219)85(57-187)163-101(196)54-156-113(208)84(56-186)162-100(195)55-157-114(87)209/h31-34,65-69,72-94,106-108,186-189H,10-30,35-64,139-141H2,1-9H3,(H2,142,190)(H,152,191)(H,153,207)(H,154,205)(H,155,206)(H,156,208)(H,157,209)(H,158,224)(H,159,192)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,222)(H,165,210)(H,166,211)(H,167,215)(H,168,221)(H,169,225)(H,170,219)(H,171,212)(H,172,220)(H,173,227)(H,174,217)(H,175,204)(H,176,216)(H,177,213)(H,178,228)(H,179,218)(H,180,226)(H,181,197)(H,182,214)(H,183,223)(H,198,199)(H,200,201)(H,202,203)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1 IUXJOZOFQRGCGE-YKZDDKAVSA-N CC[C@H](C)[C@H]1C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCCN)C(=N[C@H]2CSSC[C@H]3C(=N[C@@H](CCCNC(=N)N)C(=NCC(=N[C@@H](CC(=N)O)C(=NCC(=N[C@@H](Cc4ccc(cc4)O)C(=N[C@H]4CSSC[C@@H](C(=O)N5CCC[C@H]5C(=NCC(=N[C@@H](C)C(=N[C@@H](CSSC[C@@H](C(=O)N5CCC[C@H]5C(=N[C@@H](CCCCN)C(=N1)O)O)N=C([C@H](C(C)C)N=C(CN=C(CN=C([C@H](CC(=O)O)N=C([C@H](CO)N=C(CN=C([C@H](CO)N=C(CN=C4O)O)O)O)O)O)O)O)O)C(=N[C@@H]([C@@H](C)CC)C(=N3)O)O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CO)N=C([C@H](CC(=O)O)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C2O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O NPC484135 VMFGCGRAIBLAFY-IBGZPJMESA-N n.a. n.a. 10474776 378.12 -5.072 3.643 3.544 7.0 1.0 98.54 8.0 3.0 InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1 VMFGCGRAIBLAFY-IBGZPJMESA-N COC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)N=C(c1cccc2ccccc12)O NPC484296 AYXYPKUFHZROOJ-ZETCQYMHSA-N n.a. n.a. 25271887 159.13 -0.499 0.057 -1.179 3.0 3.0 63.32 5.0 0.0 InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 AYXYPKUFHZROOJ-ZETCQYMHSA-N CC(C)C[C@@H](CC(=O)O)CN NPC484561 GNLDOCMWSOADHG-VTLIWMAGSA-N n.a. n.a. n.a. 286.08 -4.164 3.116 3.795 5.0 2.0 72.06 3.0 3.0 InChI=1S/C66H106O25/c1-32-54(69)60(75-15)61(85-39(8)68)62(83-32)89-57-35(4)81-52(27-47(57)73-13)87-55-33(2)79-51(25-45(55)71-11)86-56-34(3)80-53(26-46(56)72-12)88-58-37(6)90-66(29-49(58)74-14)78-31-77-48-28-50(82-36(5)59(48)91-66)84-38(7)65(70)23-20-44-42-17-16-40-24-41(76-30-67)18-21-63(40,9)43(42)19-22-64(44,65)10/h16,30,32-38,41-62,69-70H,17-29,31H2,1-15H3/t32-,33-,34-,35-,36-,37-,38+,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-/m1/s1 GNLDOCMWSOADHG-VTLIWMAGSA-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[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@@]2(C[C@H]1OC)OCO[C@@H]1C[C@@H](O[C@H](C)[C@H]1O2)O[C@@H](C)[C@]1(CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC=O)O)OC(=O)C)OC)O NPC484566 SRHLMPMVONOECX-PSZRWYKPSA-N n.a. n.a. 132967490 1410.75 -5.649 4.538 6.58 27.0 2.0 286.89 21.0 12.0 InChI=1S/C72H114O27/c1-34-26-48(77-12)59(75)67(85-34)93-44-20-23-69(10)43(27-44)18-19-45-46(69)21-24-70(11)47(45)22-25-71(70,76)41(8)91-54-31-52-64(39(6)89-54)99-72(84-33-83-52)32-53(81-16)63(40(7)98-72)96-57-29-50(79-14)61(37(4)87-57)94-55-28-49(78-13)60(36(3)86-55)95-56-30-51(80-15)62(38(5)88-56)97-68-66(92-42(9)73)65(82-17)58(74)35(2)90-68/h18,26,34-41,44-47,49-58,60-68,74,76H,19-25,27-33H2,1-17H3/t34-,35-,36-,37-,38-,39-,40-,41+,44+,45-,46+,47+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,60-,61-,62-,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-/m1/s1 SRHLMPMVONOECX-PSZRWYKPSA-N C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2([C@H](C)O[C@H]2C[C@@H]3[C@@H]([C@@H](C)O2)O[C@]2(C[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]2C[C@@H]([C@@H]([C@@H](C)O2)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](C)O2)O)OC)OC(=O)C)OC)OC)OC)OC)OCO3)O)C1)OC NPC484567 VFVFKALBRWPDCB-YZDUWHRQSA-N n.a. n.a. 132967499 1228.7 -5.527 4.616 5.69 23.0 4.0 256.29 16.0 11.0 InChI=1S/C63H104O23/c1-30-51(65)58(72-14)52(66)59(79-30)84-55-33(4)77-49(26-44(55)70-12)82-53-31(2)75-48(24-42(53)68-10)81-54-32(3)76-50(25-43(54)69-11)83-56-35(6)85-63(28-46(56)71-13)74-29-73-45-27-47(78-34(5)57(45)86-63)80-36(7)62(67)22-19-41-39-16-15-37-23-38(64)17-20-60(37,8)40(39)18-21-61(41,62)9/h15,30-36,38-59,64-67H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35-,36+,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 VFVFKALBRWPDCB-YZDUWHRQSA-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[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@@]2(C[C@H]1OC)OCO[C@@H]1C[C@@H](O[C@H](C)[C@H]1O2)O[C@@H](C)[C@]1(CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O)O)OC)O NPC484712 IKIQWRCLUGSCEA-ITBIZAQQSA-N n.a. n.a. 134135392 512.28 -4.942 3.066 4.071 7.0 1.0 102.43 4.0 6.0 InChI=1S/C30H40O7/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/h7-8,17,19-22,24-25,34H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29+,30+/m0/s1 IKIQWRCLUGSCEA-ITBIZAQQSA-N CC1=C(C)C(=O)O[C@H](C1)[C@@H](C)[C@H]1C[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 NPC484714 LKNMQSNKHQTCFH-XPFZSAMVSA-N n.a. n.a. 134133475 528.27 -4.686 1.193 2.849 8.0 2.0 122.66 4.0 6.0 InChI=1S/C30H40O8/c1-15-12-21(37-25(33)16(15)2)17(3)28(34)14-24(36-18(4)31)30(35)20-13-23-29(38-23)10-7-8-22(32)27(29,6)19(20)9-11-26(28,30)5/h7-8,17,19-21,23-24,34-35H,9-14H2,1-6H3/t17-,19+,20-,21-,23-,24+,26-,27+,28-,29-,30-/m1/s1 LKNMQSNKHQTCFH-XPFZSAMVSA-N CC1=C(C)C(=O)O[C@H](C1)[C@@H](C)[C@@]1(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)O NPC484741 ITWIKFICVAIMTA-BKBFHZDGSA-N n.a. n.a. n.a. 502.26 -3.632 0.482 2.028 8.0 3.0 133.66 2.0 6.0 InChI=1S/C28H38O8/c1-14-15(2)22(31)35-21(20(14)30)25(5,32)28(34)12-11-26(33)17-13-19-27(36-19)9-6-7-18(29)24(27,4)16(17)8-10-23(26,28)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 ITWIKFICVAIMTA-BKBFHZDGSA-N CC1=C(C)C(=O)O[C@H]([C@H]1O)[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 NPC484742 ZPQINAJJLUVHTB-NDBONZKESA-N n.a. n.a. n.a. 486.26 -4.056 1.477 1.807 7.0 4.0 124.29 2.0 5.0 InChI=1S/C28H38O7/c1-15-13-21(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)22-18(9-10-24(27,28)3)25(4)17(14-19(22)29)7-6-8-20(25)30/h6,8,14,18-19,21-22,29,32-34H,7,9-13H2,1-5H3/t18-,19-,21+,22-,24-,25-,26-,27+,28-/m0/s1 ZPQINAJJLUVHTB-NDBONZKESA-N CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@H]3[C@H](CC[C@]12C)[C@]1(C)C(=C[C@@H]3O)CC=CC1=O)O)O)O NPC484743 IXOQMAZQQAKZCH-NDBONZKESA-N n.a. n.a. n.a. 560.39 -4.718 5.369 7.815 4.0 2.0 66.76 4.0 6.0 InChI=1S/C28H38O7/c1-15-13-21(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)22-18(9-10-24(27,28)3)25(4)17(14-19(22)29)7-6-8-20(25)30/h6-7,14,18-19,21-22,29,32-34H,8-13H2,1-5H3/t18-,19-,21+,22-,24-,25-,26-,27+,28-/m0/s1 IXOQMAZQQAKZCH-NDBONZKESA-N CC1=C(C)C(=O)O[C@H](C1)[C@@](C)([C@@]1(CC[C@]2([C@H]3[C@H](CC[C@]12C)[C@]1(C)C(=C[C@@H]3O)C=CCC1=O)O)O)O NPC484745 NQRCUXGSABTIEO-MTFPZNCHSA-N n.a. n.a. n.a. 340.13 -3.461 3.123 4.646 5.0 3.0 86.99 3.0 3.0 InChI=1S/C29H40O8/c1-15-13-21(36-23(31)16(15)2)26(5,32)28(34)12-11-27(33)18-14-22-29(37-22)20(35-6)8-7-19(30)25(29,4)17(18)9-10-24(27,28)3/h7-8,17-18,20-22,32-34H,9-14H2,1-6H3/t17-,18+,20-,21+,22+,24-,25-,26-,27+,28-,29+/m0/s1 NQRCUXGSABTIEO-MTFPZNCHSA-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)OC)O4)O)O)O NPC484818 IMOZEMNVLZVGJZ-QGZVFWFLSA-N n.a. n.a. 11561674 460.13 -3.793 1.087 0.94 9.0 1.0 119.08 9.0 3.0 InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 IMOZEMNVLZVGJZ-QGZVFWFLSA-N CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N1C(=O)c2cccc(c2C1=O)N=C(C)O NPC48490 MSEKZZNGEVAPPO-NSOVKSMOSA-N n.a. CHEMBL3577068 156760 624.28 -4.649 3.74 5.643 9.0 2.0 90.88 4.0 8.0 InChI=1S/C37H40N2O7/c1-39-15-13-25-26-20-32(43-4)36(44-5)35(25)46-37-33-23(19-31(42-3)34(37)40)12-14-38-27(33)16-22-8-11-29(41-2)30(18-22)45-24-9-6-21(7-10-24)17-28(26)39/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28-/m0/s1 MSEKZZNGEVAPPO-NSOVKSMOSA-N COc1cc2CCN[C@@H]3c2c(c1O)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C NPC484990 GGGSEBXTKMTNBW-CQSZACIVSA-N n.a. n.a. 7334649 232.22 -5.607 4.681 6.381 0.0 0.0 0.0 3.0 2.0 InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2/t14-/m1/s1 GGGSEBXTKMTNBW-CQSZACIVSA-N c1ccc(cc1)C[C@@H]1c2cc(c(cc2CCN1)O)O NPC485009 GGGSEBXTKMTNBW-UHFFFAOYSA-N n.a. n.a. 177511 255.13 -2.055 2.762 2.139 3.0 3.0 52.49 2.0 3.0 InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2 GGGSEBXTKMTNBW-UHFFFAOYSA-N c1ccc(cc1)CC1c2cc(c(cc2CCN1)O)O NPC485314 PGZRDDYTKFZSFR-ONTIZHBOSA-N n.a. n.a. 105104 356.16 -5.537 3.862 4.852 5.0 0.0 46.15 8.0 3.0 InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1 PGZRDDYTKFZSFR-ONTIZHBOSA-N CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 NPC485333 OBPYDFASTXQYSF-FERMDONQSA-N n.a. n.a. n.a. 464.29 -5.198 4.695 5.86 4.0 0.0 52.6 1.0 7.0 InChI=1S/C30H40O4/c1-16(2)22-23(32)27-12-9-20-25(4,5)10-8-11-28(20)15-29(27)18(17(3)19(31)14-27)13-21-26(6,7)33-24(22)30(21,29)34-28/h16,20-21H,8-15H2,1-7H3/t20-,21+,27-,28-,29-,30-/m0/s1 OBPYDFASTXQYSF-FERMDONQSA-N CC(C)C1=C2[C@@]34[C@H](CC5=C(C)C(=O)C[C@@]6(CC[C@H]7C(C)(C)CCC[C@@]7(C[C@]356)O4)C1=O)C(C)(C)O2 NPC485341 ZDXXQKFXZDPNLI-UHFFFAOYSA-N n.a. n.a. 11437501 282.03 -5.464 3.281 3.363 2.0 0.0 34.14 3.0 2.0 InChI=1S/C14H6F4O2/c15-9-1-7(2-10(16)5-9)13(19)14(20)8-3-11(17)6-12(18)4-8/h1-6H ZDXXQKFXZDPNLI-UHFFFAOYSA-N c1c(cc(cc1F)F)C(=O)C(=O)c1cc(cc(c1)F)F NPC485342 UWCPWBIMRYXUOU-UHFFFAOYSA-N n.a. n.a. 12884 223.06 -4.641 1.942 1.846 3.0 0.0 37.38 1.0 3.0 InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H UWCPWBIMRYXUOU-UHFFFAOYSA-N c1ccc(cc1)N1c2ccccc2C(=O)C1=O NPC485343 VEBLIIOSJXGVAW-UHFFFAOYSA-N n.a. n.a. 277990 271.04 -5.538 3.104 3.238 3.0 0.0 37.38 2.0 3.0 InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2 VEBLIIOSJXGVAW-UHFFFAOYSA-N c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(cc1)Cl NPC485344 ZSKKAJLPNIHYRI-UHFFFAOYSA-N n.a. n.a. 237515 853.92 -3.742 3.674 4.83 11.0 3.0 127.46 14.0 4.0 InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3 ZSKKAJLPNIHYRI-UHFFFAOYSA-N CCCCCCC(=O)C(=O)CCCCCC NPC485345 CWRWTVQQOXCDEU-UHFFFAOYSA-N n.a. n.a. 10879668 254.22 -5.655 4.231 5.624 2.0 0.0 34.14 13.0 0.0 InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 CWRWTVQQOXCDEU-UHFFFAOYSA-N CCCCCCCC(=O)C(=O)CCCCCCC NPC485347 BEBNXVWFUWXUIB-UHFFFAOYSA-N n.a. n.a. 10655805 204.12 -3.785 3.169 3.256 2.0 0.0 34.14 6.0 1.0 InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 BEBNXVWFUWXUIB-UHFFFAOYSA-N CCCCCC(=O)C(=O)c1ccccc1 NPC485349 HYGADCBNYXSYKE-NSHDSACASA-N n.a. n.a. 134816175 289.11 -7.102 4.02 5.559 3.0 0.0 35.26 0.0 5.0 InChI=1S/C19H15NO2/c1-10-4-3-5-13-12(10)6-7-14-16(13)17-19(22-9-20-17)15-11(2)8-21-18(14)15/h3-7,9,11H,8H2,1-2H3/t11-/m0/s1 HYGADCBNYXSYKE-NSHDSACASA-N Cc1cccc2c1ccc1c2c2c(c3[C@@H](C)COc13)ocn2 NPC485458 HJORMJIFDVBMOB-UHFFFAOYSA-N n.a. n.a. 5092 275.15 -3.375 2.876 2.4 4.0 1.0 47.56 4.0 3.0 InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) HJORMJIFDVBMOB-UHFFFAOYSA-N COc1ccc(cc1OC1CCCC1)C1CC(=NC1)O NPC485506 BHMLHEQFWVQAJS-IITOGVPQSA-N n.a. n.a. 114897 325.2 -3.467 2.24 2.204 3.0 1.0 40.54 0.0 6.0 InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1 BHMLHEQFWVQAJS-IITOGVPQSA-N CC(=O)[C@@]1(Cc2c([C@H](C1)O[C@H]1C[C@@H]([C@@H](CO1)O)O)c(c1c(C(=O)c3ccccc3C1=O)c2O)O)N.Cl NPC485509 KDQAABAKXDWYSZ-PNYVAJAMSA-N n.a. n.a. 5388983 810.42 -4.756 3.044 4.059 13.0 3.0 154.1 10.0 9.0 InChI=1S/C46H58N4O9.H2O4S/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;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1 KDQAABAKXDWYSZ-PNYVAJAMSA-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.OS(=O)(=O)O NPC485529 OTXNHUFFOJCVCL-UHFFFAOYSA-N n.a. n.a. 76283663 510.18 -4.408 4.578 6.604 4.0 2.0 58.92 4.0 6.0 InChI=1S/C35H26O4/c1-38-29-17-10-25(11-18-29)35(26-12-19-30(39-2)20-13-26)33-22-28(37)16-21-31(33)32-5-3-4-24(34(32)35)9-6-23-7-14-27(36)15-8-23/h3-5,7-8,10-22,36-37H,1-2H3 OTXNHUFFOJCVCL-UHFFFAOYSA-N COc1ccc(cc1)C1(c2ccc(cc2)OC)c2cc(ccc2-c2cccc(C#Cc3ccc(cc3)O)c12)O NPC48564 (+/-)Nicotine 3-(1-methylpyrrolidin-2-yl)pyridine CHEMBL440464 942 162.12 0.573 0.735 0.885 2.0 0.0 16.13 1.0 2.0 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N CN1CCCC1c1cccnc1 NPC485640 IHAWCLXPXUOJEO-JXMROGBWSA-N n.a. n.a. 9905484 328.13 -4.894 3.109 3.096 5.0 0.0 53.99 7.0 2.0 InChI=1S/C19H20O5/c1-21-15-8-5-13(6-9-15)7-10-16(20)14-11-17(22-2)19(24-4)18(12-14)23-3/h5-12H,1-4H3/b10-7+ IHAWCLXPXUOJEO-JXMROGBWSA-N COc1ccc(cc1)/C=C/C(=O)c1cc(c(c(c1)OC)OC)OC NPC485688 APKYYTBONCSMNP-NIBKUNGVSA-N n.a. n.a. 127038357 904.53 -4.033 5.34 11.148 12.0 1.0 148.58 22.0 9.0 InChI=1S/C53H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-39(54)59-34-50-44(60-50)41-43-49(35(2)3)32-38(33-58-45(55)37-28-23-21-24-29-37)52(41)42-40(48(5)62-47(57)53(42,63-48)46(50)56)36(4)27-22-18-17-20-26-31-51(61-43,64-49)65-52/h21,23-24,28-29,36,38,40-44,46,56H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,38-,40+,41+,42-,43+,44-,46+,48-,49+,50-,51?,52+,53-/m0/s1 APKYYTBONCSMNP-NIBKUNGVSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]12[C@H]([C@H]3[C@@H]4[C@@]5(C[C@@H](COC(=O)c6ccccc6)[C@@]63[C@@H]3[C@@H]([C@@H](C)CCCCCCCC(O4)(O5)O6)[C@@]4(C)OC(=O)[C@]3([C@@H]1O)O4)C(=C)C)O2 NPC485690 HOGRTBLSYYANLX-QXOUQTDWSA-N n.a. n.a. 127040501 334.18 -3.566 2.69 2.761 5.0 1.0 72.83 3.0 2.0 InChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-27(5)48)45-34-37(42)58-46(59-42,60-45)32(49)19-13-12-18-31(55-39(50)28-14-8-6-9-15-28)20-25(3)33-26(4)36(56-40(51)29-16-10-7-11-17-29)44(53,35(33)45)41(52)43(23-47)38(34)57-43/h6-11,14-17,25-26,30-38,41,47,49,52-53H,1,12-13,18-23H2,2-5H3/t25-,26+,30+,31+,32-,33+,34-,35-,36+,37-,38+,41-,42-,43+,44-,45-,46?/m1/s1 HOGRTBLSYYANLX-QXOUQTDWSA-N C=C(C)[C@]12C[C@@H](COC(=O)C)[C@@]34[C@@H]5[C@H]1OC([C@@H](CCCC[C@@H](C[C@@H](C)[C@H]1[C@H](C)[C@@H]([C@]([C@H]31)([C@@H]([C@]1(CO)[C@H]5O1)O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O)(O2)O4 NPC485691 QQUWLMFCQACMRF-HYBOFBTJSA-N n.a. n.a. 127039695 894.38 -3.305 3.917 6.497 14.0 4.0 200.04 12.0 10.0 InChI=1S/C51H58O14/c1-28(2)47-25-34(26-59-43(54)31-16-8-5-9-17-31)50-38-41(47)63-51(64-47,65-50)36(53)23-15-14-22-35(60-44(55)32-18-10-6-11-19-32)24-29(3)37-30(4)40(61-45(56)33-20-12-7-13-21-33)49(58,39(37)50)46(57)48(27-52)42(38)62-48/h5-13,16-21,29-30,34-42,46,52-53,57-58H,1,14-15,22-27H2,2-4H3/t29-,30+,34+,35+,36-,37+,38-,39-,40+,41-,42+,46-,47-,48+,49-,50-,51?/m1/s1 QQUWLMFCQACMRF-HYBOFBTJSA-N C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34[C@@H]5[C@H]1OC([C@@H](CCCC[C@@H](C[C@@H](C)[C@H]1[C@H](C)[C@@H]([C@]([C@H]31)([C@@H]([C@]1(CO)[C@H]5O1)O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O)(O2)O4 NPC485692 ZJZCDDFGMMBECV-NRKMCPQYSA-N n.a. n.a. 127040502 774.36 -3.486 4.116 6.161 12.0 4.0 173.74 9.0 9.0 InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(45)20-14-6-5-9-15-25(3)31-26(4)34(46)42(50,33(31)43)39(49)41(36(32)53-41)23-52-38(48)28-18-12-8-13-19-28/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44?/m1/s1 ZJZCDDFGMMBECV-NRKMCPQYSA-N C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34[C@@H]5[C@H]1OC([C@@H](CCCCCC[C@@H](C)[C@H]1[C@H](C)[C@@H]([C@]([C@H]31)([C@@H]([C@]1(COC(=O)c3ccccc3)[C@H]5O1)O)O)O)O)(O2)O4 NPC485693 VFVMKINXNSHTJZ-ZZAXZDSLSA-N n.a. n.a. 127040504 614.35 -3.626 3.548 4.969 9.0 4.0 138.21 13.0 6.0 InChI=1S/C35H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-32-42-29-25-28-31(20-36,41-28)30(39)33(40)24(19-22(4)26(33)37)35(25,44-32)23(5)27(38)34(29,43-32)21(2)3/h15-19,23-25,27-30,36,38-40H,2,6-14,20H2,1,3-5H3/b16-15+,18-17+/t23-,24-,25+,27-,28+,29-,30-,31+,32?,33-,34+,35+/m1/s1 VFVMKINXNSHTJZ-ZZAXZDSLSA-N CCCCCCCCCC/C=C/C=C/C12O[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 NPC485694 ZTUWAPAUAJVPAP-BLKMORJFSA-N n.a. n.a. 127040505 620.36 -3.893 2.241 4.442 10.0 7.0 184.98 14.0 3.0 InChI=1S/C34H52O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)44-29-26-28(38)32(41,20-35)30(39)34(43)24(18-22(4)27(34)37)33(26,42)23(5)19-31(29,40)21(2)3/h14-18,23-24,26,28-30,35,38-43H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24+,26+,28+,29-,30-,31-,32+,33+,34-/m1/s1 ZTUWAPAUAJVPAP-BLKMORJFSA-N CCCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]([C@@](CO)([C@H]([C@]3([C@@H](C=C(C)C3=O)[C@]2([C@H](C)C[C@]1(C(=C)C)O)O)O)O)O)O NPC485695 ATEJNOOTFRNGFH-FWGDLPMHSA-N n.a. n.a. 127040506 266.15 -2.614 0.684 2.273 4.0 3.0 77.76 2.0 2.0 InChI=1S/C37H46O11/c1-20(2)33-17-23(18-42-29(39)22-14-10-8-11-15-22)36-25-27(33)44-35(47-33,48-36)16-12-7-5-6-9-13-21(3)24-26(36)37(31(41)45-32(24,4)46-37)30(40)34(19-38)28(25)43-34/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24+,25+,26-,27+,28-,30+,32-,33+,34-,35?,36+,37-/m0/s1 ATEJNOOTFRNGFH-FWGDLPMHSA-N C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34[C@@H]5[C@H]1OC(CCCCCCC[C@H](C)[C@@H]1[C@@H]3[C@]3([C@@H]([C@]6(CO)[C@H]5O6)O)C(=O)O[C@@]1(C)O3)(O2)O4 NPC485697 SSXCVTWCXHGTLK-NRKMCPQYSA-N n.a. n.a. 127038825 774.36 -3.3 4.0 6.164 12.0 4.0 173.74 9.0 9.0 InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44?/m1/s1 SSXCVTWCXHGTLK-NRKMCPQYSA-N C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34[C@@H]5[C@H]1OC([C@@H](CCCCCC[C@@H](C)[C@H]1[C@H](C)[C@@H]([C@]([C@H]31)([C@@H]([C@]1(CO)[C@H]5O1)O)O)OC(=O)c1ccccc1)O)(O2)O4 NPC485698 IAPHKDDUYAWCMB-FSMYGLCCSA-N n.a. n.a. 442073 638.35 -3.808 4.404 5.912 9.0 3.0 127.21 5.0 8.0 InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1 IAPHKDDUYAWCMB-FSMYGLCCSA-N C=C(C)[C@]12C[C@@H](C)[C@@]34[C@@H]5[C@H]1OC(CCCCCCC[C@@H](C)[C@H]1[C@H](C)[C@@H]([C@]([C@H]31)([C@@H]([C@]1(CO)[C@H]5O1)O)O)OC(=O)c1ccccc1)(O2)O4 NPC485699 WMLLDXBLUHWCGZ-DPFJOXNPSA-N n.a. n.a. 127038826 204.19 -5.21 4.22 5.002 0.0 0.0 0.0 1.0 2.0 InChI=1S/C37H48O10/c1-20(2)33-17-24(18-43-31(40)23-14-10-8-11-15-23)37-26-29(33)45-35(46-33,47-37)16-12-7-5-6-9-13-21(3)25-22(4)28(39)36(42,27(25)37)32(41)34(19-38)30(26)44-34/h8,10-11,14-15,21-22,24-27,29-30,32,38,41-42H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,22+,24+,25+,26-,27-,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1 WMLLDXBLUHWCGZ-DPFJOXNPSA-N C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34[C@@H]5[C@H]1OC(CCCCCCC[C@@H](C)[C@H]1[C@H](C)C(=O)[C@]([C@H]31)([C@@H]([C@]1(CO)[C@H]5O1)O)O)(O2)O4 NPC485700 IRCRDEQDVIBZMS-RYQBVCLZSA-N n.a. n.a. 127038842 656.36 -3.732 3.567 5.298 10.0 3.0 144.28 15.0 6.0 InChI=1S/C37H52O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-34-45-31-27-30-33(21-38,44-30)32(41)35(42)26(20-23(4)28(35)40)37(27,47-34)24(5)29(43-25(6)39)36(31,46-34)22(2)3/h16-20,24,26-27,29-32,38,41-42H,2,7-15,21H2,1,3-6H3/b17-16+,19-18+/t24-,26-,27+,29-,30+,31-,32-,33+,34?,35-,36+,37+/m1/s1 IRCRDEQDVIBZMS-RYQBVCLZSA-N CCCCCCCCCC/C=C/C=C/C12O[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 NPC485701 XUTWSWVTCRFNFW-YDNPDWLLSA-N n.a. n.a. 101293636 598.35 -3.813 4.152 5.563 8.0 3.0 117.98 13.0 6.0 InChI=1S/C35H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-33-41-28-26-29-32(21-36,40-29)30(38)34(39)25(19-23(4)27(34)37)35(26,43-33)24(5)20-31(28,42-33)22(2)3/h15-19,24-26,28-30,36,38-39H,2,6-14,20-21H2,1,3-5H3/b16-15+,18-17+/t24-,25-,26-,28-,29+,30-,31-,32+,33?,34-,35+/m1/s1 XUTWSWVTCRFNFW-YDNPDWLLSA-N CCCCCCCCCC/C=C/C=C/C12O[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 NPC485883 XUZMWHLSFXCVMG-UHFFFAOYSA-N n.a. n.a. 44205240 371.12 -3.2 1.054 0.367 9.0 1.0 120.56 5.0 4.0 InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) XUZMWHLSFXCVMG-UHFFFAOYSA-N CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)c1c2-c(ncc2)[nH]cn1 NPC485894 AJOVGXUNQMGDIO-UJRKFLDKSA-N n.a. n.a. n.a. 648.4 -4.832 5.701 7.527 7.0 2.0 73.59 6.0 10.0 InChI=1S/C41H52N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h8-11,17,19,22-24,27,30,32,35,37,40,42-43H,6-7,12-16,18,20-21H2,1-5H3/t22-,23-,24+,27+,30+,32-,35-,37-,40-/m0/s1 AJOVGXUNQMGDIO-UJRKFLDKSA-N CC[C@H]1C[C@H]2C[C@H]3c4c(CCN(C2)[C@@H]13)c1cc(c(cc1[nH]4)[C@H]1C[C@@H]2[C@H](CC)CN(C)[C@@H](Cc3c4ccccc4[nH]c13)[C@H]2C(=O)OC)OC NPC485924 CXIQHEDJFNTCEK-YUBSAPRESA-N n.a. n.a. n.a. 764.34 -2.932 2.521 2.808 13.0 2.0 155.25 7.0 12.0 InChI=1S/C43H48N4O9/c1-6-40-16-20(36(50)53-4)33-42(22-8-9-25(52-3)30(48)28(22)45-33)11-13-47(39(40)42)29-19-14-23-24(15-26(19)55-31(29)34(40)49)44-32-21(37(51)54-5)17-41(7-2)35-27(56-35)18-46-12-10-43(23,32)38(41)46/h8-9,14-15,27,29,31,34-35,38-39,44-45,48-49H,6-7,10-13,16-18H2,1-5H3/t27-,29-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1 CXIQHEDJFNTCEK-YUBSAPRESA-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)c1ccc(c(c1N3)O)OC)C(=O)OC NPC485925 YTSNCONBEYHKDS-ATPAGDLWSA-N n.a. n.a. 11061745 792.34 -4.261 2.566 2.711 14.0 1.0 161.32 8.0 12.0 InChI=1S/C44H48N4O10/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/h13-15,27,29,32,35-36,39-40,45,50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1 YTSNCONBEYHKDS-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)C1=CC(=O)C(=C(C1=N3)OC)OC)C(=O)OC NPC485926 ZKCRYYFSZHZVID-CMMMEIDRSA-N n.a. n.a. n.a. 810.35 -3.897 2.14 2.15 15.0 3.0 189.25 8.0 11.0 InChI=1S/C44H50N4O11/c1-7-41-16-20(37(53)57-5)33-43(9-11-47(39(41)43)18-26(50)35(41)51)22-13-19-27(15-24(22)45-33)59-32-29(19)48-12-10-44-23-14-25(49)30(55-3)31(56-4)28(23)46-34(44)21(38(54)58-6)17-42(8-2,36(32)52)40(44)48/h13-15,26,29,32,35-36,39-40,45,50-52H,7-12,16-18H2,1-6H3/t26-,29+,32-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1 ZKCRYYFSZHZVID-CMMMEIDRSA-N CC[C@@]12CC(=C3[C@]4(CCN(C[C@@H]([C@H]1O)O)[C@@H]24)c1cc2c(cc1N3)O[C@H]1[C@@H]2N2CC[C@]34C5=CC(=O)C(=C(C5=NC3=C(C[C@](CC)([C@@H]1O)[C@H]24)C(=O)OC)OC)OC)C(=O)OC NPC485927 YEQCMNVFKIRZEQ-VHAPPMNBSA-N n.a. n.a. n.a. 306.15 -3.473 1.648 2.323 5.0 0.0 77.51 2.0 2.0 InChI=1S/C43H46N4O10/c1-6-40-15-19(36(51)54-4)33-43(22-13-24(48)29(49)30(53-3)27(22)45-33)9-11-47(39(40)43)28-18-12-21-23(14-25(18)56-31(28)34(40)50)44-32-20(37(52)55-5)16-41(7-2)35-26(57-35)17-46-10-8-42(21,32)38(41)46/h12-14,26,28,31,34-35,38-39,44-45,50H,6-11,15-17H2,1-5H3/t26-,28-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1 YEQCMNVFKIRZEQ-VHAPPMNBSA-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)C1=CC(=O)C(=O)C(=C1N3)OC)C(=O)OC NPC485928 XVLKCTCGGIJHCK-BFENJZFZSA-N n.a. n.a. 16663648 778.36 -2.857 2.758 2.728 13.0 2.0 151.95 8.0 11.0 InChI=1S/C44H50N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45-46,49-50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m1/s1 XVLKCTCGGIJHCK-BFENJZFZSA-N CC[C@]12C=CCN3CC[C@@]4(c5cc6c(cc5NC4=C(C1)C(=O)OC)O[C@H]1[C@@H]6N4CC[C@]56c7cc(c(c(c7NC5=C(C[C@](CC)([C@@H]1O)[C@H]46)C(=O)OC)OC)OC)O)[C@H]23 NPC485929 MJORVUPTMWCSJT-BFENJZFZSA-N n.a. n.a. 11735379 776.34 -4.183 2.56 2.849 13.0 1.0 148.79 8.0 11.0 InChI=1S/C44H48N4O9/c1-7-41-10-9-13-47-14-11-43(39(41)47)24-16-21-28(18-26(24)45-34(43)22(19-41)37(51)55-5)57-33-30(21)48-15-12-44-25-17-27(49)31(53-3)32(54-4)29(25)46-35(44)23(38(52)56-6)20-42(8-2,36(33)50)40(44)48/h9-10,16-18,30,33,36,39-40,45,50H,7-8,11-15,19-20H2,1-6H3/t30-,33+,36-,39+,40+,41+,42-,43+,44+/m1/s1 MJORVUPTMWCSJT-BFENJZFZSA-N CC[C@]12C=CCN3CC[C@@]4(c5cc6c(cc5NC4=C(C1)C(=O)OC)O[C@H]1[C@@H]6N4CC[C@]56C7=CC(=O)C(=C(C7=NC5=C(C[C@](CC)([C@@H]1O)[C@H]46)C(=O)OC)OC)OC)[C@H]23 NPC485930 VZIFGRBPXXNJFG-FIWQTGPKSA-N n.a. n.a. n.a. 290.22 -3.859 3.776 4.864 2.0 1.0 37.3 6.0 1.0 InChI=1S/C44H50N4O10/c1-6-41-18-21(37(51)55-4)35-44(24-16-26(49)31(53-2)32(54-3)29(24)46-35)9-13-48(40(41)44)30-20-15-23-25(17-27(20)58-33(30)36(41)50)45-34-22(38(52)56-5)19-42-10-14-57-28(42)7-11-47-12-8-43(23,34)39(42)47/h15-17,28,30,33,36,39-40,45-46,49-50H,6-14,18-19H2,1-5H3/t28-,30+,33-,36+,39-,40-,41+,42+,43-,44-/m0/s1 VZIFGRBPXXNJFG-FIWQTGPKSA-N 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InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h7-12,17,22-24,29-30,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,29-,30+,32+,35-,36-,39+/m1/s1 VFOGOXRSGPCZGG-GXXFIWOKSA-N CC[C@H]1C[C@@H]2C[C@H]3c4c(CCN(C2)[C@@H]13)c1ccc(cc1[nH]4)[C@@H]1C[C@@H]2[C@H](CC)CN(C)[C@H](Cc3c4ccccc4[nH]c13)[C@@H]2C(=O)OC NPC486033 QROCDJUXOWBONV-FIXTULGZSA-N n.a. n.a. 14488494 478.22 -2.776 0.876 0.693 9.0 2.0 136.43 10.0 2.0 InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11-,17-8+/t18-,19+,20+,21+,22?/m0/s1 QROCDJUXOWBONV-FIXTULGZSA-N CC(C)C(C(=O)O[C@H]1C/C=C(\C)/C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2/C=C\1/C)OC(=O)/C(=C/CO)/CO)O NPC486034 BPXQFTVSXNBJTB-MXIFBCMBSA-N n.a. n.a. n.a. 418.16 -3.102 2.039 1.409 8.0 2.0 115.43 5.0 3.0 InChI=1S/C22H26O8/c1-11-5-6-16(28-14(4)23)12(2)8-18-20(13(3)21(25)29-18)17(7-11)30-22(26)15-9-19(24)27-10-15/h5,8-9,16-20,24H,3,6-7,10H2,1-2,4H3/b11-5+,12-8-/t16-,17+,18+,19?,20+/m0/s1 BPXQFTVSXNBJTB-MXIFBCMBSA-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)C1=CC(O)OC1)/C)OC(=O)C NPC486035 GCDJINODTXYWBW-XQTJMJCXSA-N n.a. n.a. n.a. 400.15 -4.027 2.001 2.63 7.0 0.0 92.04 5.0 3.0 InChI=1S/C22H24O7/c1-12-5-6-17(27-15(4)23)13(2)10-19-20(14(3)21(24)28-19)18(9-12)29-22(25)16-7-8-26-11-16/h5,7-8,10-11,17-20H,3,6,9H2,1-2,4H3/b12-5+,13-10-/t17-,18+,19+,20+/m0/s1 GCDJINODTXYWBW-XQTJMJCXSA-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)c1ccoc1)/C)OC(=O)C NPC486036 CXUMNVNLINMBHO-NYHUHMFYSA-N n.a. n.a. n.a. 458.19 -3.794 2.27 3.067 8.0 1.0 112.27 7.0 3.0 InChI=1S/C25H30O8/c1-13(2)22(26)25(29)31-18-7-6-14(3)10-19(33-24(28)17-8-9-30-12-17)21-16(5)23(27)32-20(21)11-15(18)4/h6,8-9,11-13,18-22,26H,5,7,10H2,1-4H3/b14-6+,15-11-/t18-,19+,20+,21+,22?/m0/s1 CXUMNVNLINMBHO-NYHUHMFYSA-N CC(C)C(C(=O)O[C@H]1C/C=C(\C)/C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2/C=C\1/C)OC(=O)c1ccoc1)O NPC486037 JIXMYYDOIGCLEK-OOBNBKPPSA-N n.a. n.a. n.a. 462.23 -3.893 2.0 1.801 8.0 1.0 116.2 10.0 2.0 InChI=1S/C25H34O8/c1-14(2)10-22(28)31-20-11-15(3)6-7-19(32-25(30)18(13-27)8-9-26)16(4)12-21-23(20)17(5)24(29)33-21/h6,8,12,14,19-21,23,26-27H,5,7,9-11,13H2,1-4H3/b15-6+,16-12-,18-8+/t19-,20+,21+,23+/m0/s1 JIXMYYDOIGCLEK-OOBNBKPPSA-N CC(C)CC(=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(=C/CO)/CO)/C NPC486038 CFAYRFYLIDAVTR-BNXPJCMPSA-N n.a. n.a. n.a. 494.22 -2.183 0.58 0.657 10.0 3.0 152.12 9.0 3.0 InChI=1S/C25H34O10/c1-12(2)21(28)24(31)32-7-6-15(11-26)23(30)34-18-10-25(5)19(35-25)9-16(27)13(3)8-17-20(18)14(4)22(29)33-17/h6,8,12,16-21,26-28H,4,7,9-11H2,1-3,5H3/b13-8-,15-6+/t16-,17+,18+,19+,20-,21?,25+/m0/s1 CFAYRFYLIDAVTR-BNXPJCMPSA-N CC(C)C(C(=O)OC/C=C(\CO)/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)O)O2)O NPC486041 RSMYKTKKFRLXQD-PHUQUWPXSA-N n.a. n.a. n.a. 376.15 -1.579 0.458 0.078 7.0 1.0 106.97 6.0 3.0 InChI=1S/C20H24O7/c1-9-6-15(26-20(25)12(8-22)4-5-21)17-11(3)19(24)27-18(17)16-10(2)14(23)7-13(9)16/h4,10,13,15-18,21-22H,1,3,5-8H2,2H3/b12-4+/t10?,13-,15+,16-,17+,18+/m0/s1 RSMYKTKKFRLXQD-PHUQUWPXSA-N C=C1C[C@H]([C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)C(=O)C[C@@H]12)OC(=O)/C(=C/CO)/CO NPC486126 ZDVIABVNEDLARA-VWCMKLTGSA-N n.a. n.a. 127026640 520.3 -4.161 3.953 4.102 8.0 4.0 121.75 4.0 6.0 InChI=1S/C29H44O8/c1-15-24(31)26(34-3)25(32)27(36-15)37-18-5-6-19-16(12-18)4-7-22-20(19)8-10-28(2)21(9-11-29(22,28)33)17-13-23(30)35-14-17/h13,15-16,18-22,24-27,31-33H,4-12,14H2,1-3H3/t15-,16+,18-,19-,20+,21+,22+,24-,25-,26+,27-,28+,29-/m0/s1 ZDVIABVNEDLARA-VWCMKLTGSA-N C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@H]2[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 NPC486129 SEHYQZVEOAADJZ-CGAHPSONSA-N n.a. n.a. 127029128 536.3 -3.85 2.199 2.846 9.0 5.0 141.98 4.0 6.0 InChI=1S/C29H44O9/c1-15-23(31)25(35-3)24(32)26(37-15)38-18-6-10-28(33)17(13-18)4-5-21-20(28)7-9-27(2)19(8-11-29(21,27)34)16-12-22(30)36-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24-,25+,26-,27+,28+,29-/m0/s1 SEHYQZVEOAADJZ-CGAHPSONSA-N C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]1CC[C@]2([C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1)O)O)OC)O NPC486135 XTMNBZGYPGOXQO-WDSPRKHQSA-N n.a. n.a. n.a. 400.3 -6.372 4.518 8.182 3.0 0.0 35.53 13.0 3.0 InChI=1S/C36H56O14/c1-17-30(50-32-28(42)27(41)26(40)24(14-37)49-32)31(45-3)29(43)33(47-17)48-20-6-10-35(16-38)19(13-20)4-5-23-22(35)7-9-34(2)21(8-11-36(23,34)44)18-12-25(39)46-15-18/h12,17,19-24,26-33,37-38,40-44H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36-/m1/s1 XTMNBZGYPGOXQO-WDSPRKHQSA-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=CC(=O)OC2)C1)O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC486138 PFTYEQWDSBMMNY-YSVUQGOESA-N n.a. n.a. n.a. 752.36 -3.864 1.872 1.805 15.0 6.0 224.04 10.0 7.0 InChI=1S/C38H56O15/c1-18-31(53-34-30(45)29(44)28(43)26(15-39)52-34)32(47-4)33(50-19(2)41)35(49-18)51-22-7-11-37(17-40)21(14-22)5-6-25-24(37)8-10-36(3)23(9-12-38(25,36)46)20-13-27(42)48-16-20/h13,17-18,21-26,28-35,39,43-46H,5-12,14-16H2,1-4H3/t18-,21-,22+,23-,24+,25-,26-,28-,29+,30-,31-,32+,33-,34+,35-,36-,37-,38+/m0/s1 PFTYEQWDSBMMNY-YSVUQGOESA-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)OC(=O)C)OC)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O NPC486139 SPNFRQDQOJKTSQ-WDSPRKHQSA-N n.a. n.a. n.a. 710.35 -3.506 1.648 0.615 14.0 7.0 217.97 8.0 7.0 InChI=1S/C36H54O14/c1-17-30(50-32-28(42)27(41)26(40)24(14-37)49-32)31(45-3)29(43)33(47-17)48-20-6-10-35(16-38)19(13-20)4-5-23-22(35)7-9-34(2)21(8-11-36(23,34)44)18-12-25(39)46-15-18/h12,16-17,19-24,26-33,37,40-44H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,24-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36-/m1/s1 SPNFRQDQOJKTSQ-WDSPRKHQSA-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)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC486143 LBCSKUSUYQVKDB-LDVFCLCPSA-N n.a. n.a. n.a. 696.37 -3.901 2.546 2.572 13.0 7.0 200.9 7.0 7.0 InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)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 LBCSKUSUYQVKDB-LDVFCLCPSA-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[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O NPC486222 FFPXPXOAFQCNBS-MRVPVSSYSA-N n.a. n.a. n.a. 356.07 -4.418 3.581 3.446 5.0 1.0 63.57 4.0 3.0 InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1 FFPXPXOAFQCNBS-MRVPVSSYSA-N C[C@H](Cc1nc2c(cnn2c2ccccc2Cl)c(n1)O)C(F)(F)F NPC486420 AARQIJVWMWVDNS-CTEZOQTISA-N n.a. n.a. 73295283 797.64 -1.573 4.981 9.143 10.0 7.0 168.94 39.0 1.0 InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/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 AARQIJVWMWVDNS-CTEZOQTISA-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/CC/C=C\CCCCCCCCC)O)O)O NPC486422 QELUYTUMUWHWMC-UHFFFAOYSA-N n.a. n.a. 4021 174.08 -1.798 1.089 1.41 3.0 1.0 37.79 1.0 2.0 InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 QELUYTUMUWHWMC-UHFFFAOYSA-N CC1=NN(c2ccccc2)C(=O)C1 NPC486443 JGKCGXVOATXMRM-CKNFYHOISA-N n.a. n.a. n.a. 676.37 -2.666 -0.077 -0.199 14.0 10.0 239.22 6.0 6.0 InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3/t13-,16-,17+,19+/m0/s1 JGKCGXVOATXMRM-CKNFYHOISA-N C=C[C@H]1CN2CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1[C@@H](CO)C(=O)OC NPC486662 KJKPLXHQKKPHTL-ZWQWEHNQSA-N n.a. n.a. 76331637 279.18 -1.84 0.239 0.624 4.0 3.0 69.56 10.0 0.0 InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-9-10-11-12-15(19)17-13-16(2,20)14-18/h3-8,11-12,18,20H,9-10,13-14H2,1-2H3,(H,17,19)/b4-3+,6-5+,8-7-,12-11+ KJKPLXHQKKPHTL-ZWQWEHNQSA-N C/C=C/C=C/C=C\CC/C=C/C(=NCC(C)(CO)O)O NPC486693 WDNAQQJUMPVRGM-UHFFFAOYSA-N n.a. n.a. 126331 1240.61 -2.861 0.378 0.348 28.0 17.0 445.44 13.0 11.0 InChI=1S/C15H12Cl2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14/h1-2,4-6,8-9,14H,3,7H2 WDNAQQJUMPVRGM-UHFFFAOYSA-N c1cc(ccc1C1CCc2cc(ccc2O1)Cl)Cl NPC486797 QLBGUIZWKMSPRK-JGJIUCFZSA-N n.a. n.a. n.a. 338.12 -3.82 3.726 3.746 5.0 2.0 68.15 0.0 5.0 InChI=1S/C41H46O14/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/h9,14,19,22,24-27,33,35,47,50H,7-8,10-13,15-16H2,1-6H3/b17-9+,31-18-/t19-,22-,24-,25+,26-,27+,33+,35+,38+,39+,40+,41+/m1/s1 QLBGUIZWKMSPRK-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)/C=O NPC486798 PRBLRYVDUVZDPC-JGJIUCFZSA-N n.a. n.a. n.a. 764.3 -4.483 1.812 2.438 14.0 2.0 206.1 15.0 8.0 InChI=1S/C41H48O14/c1-17(15-53-29(44)8-7-28(43)51-5)9-30(45)54-16-40(50)25-12-24(25)38(3)26(40)13-23-21(14-42)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 PRBLRYVDUVZDPC-JGJIUCFZSA-N 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)/COC(=O)CCC(=O)OC NPC486799 ZVVMKDGCIKYALU-BNQBLFPDSA-N n.a. n.a. n.a. 634.28 -4.897 2.726 3.587 10.0 2.0 153.5 7.0 8.0 InChI=1S/C36H42O10/c1-14(2)7-25(38)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)27(17)28(36)26(29(39)30(34)40)15(3)31(41)44-6/h7,16,19,21-24,28,30,37,40,43H,8-13H2,1-6H3/b26-15-/t16-,19-,21-,22+,23-,24+,28+,30+,33+,34+,35+,36+/m1/s1 ZVVMKDGCIKYALU-BNQBLFPDSA-N CC(=CC(=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)C NPC486800 ZNGMOCXFCHIHGP-GFUGIHTOSA-N n.a. n.a. n.a. 975.47 -1.781 -0.253 -0.338 22.0 10.0 333.04 19.0 4.0 InChI=1S/C41H48O16/c1-17(15-54-28(44)8-7-27(43)52-5)9-29(45)55-16-39(50)23-10-21(23)37(3)25(39)12-20-19(14-42)36(49)56-41(20)26(37)13-40(57-51)24-11-22(24)38(4)33(40)31(41)30(32(46)34(38)47)18(2)35(48)53-6/h9,21-26,34,42,47,50-51H,7-8,10-16H2,1-6H3/b17-9+,30-18-/t21-,22-,23+,24+,25-,26+,34+,37+,38+,39+,40+,41+/m1/s1 ZNGMOCXFCHIHGP-GFUGIHTOSA-N 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]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)/COC(=O)CCC(=O)OC NPC486801 PYHLSIHVUZWHAS-GFUGIHTOSA-N n.a. n.a. n.a. 550.42 -4.774 5.08 6.961 1.0 0.0 17.07 10.0 2.0 InChI=1S/C41H48O16/c1-17(14-42)9-29(45)55-16-39(50)23-10-21(23)37(3)25(39)12-20-19(15-54-28(44)8-7-27(43)52-5)36(49)56-41(20)26(37)13-40(57-51)24-11-22(24)38(4)33(40)31(41)30(32(46)34(38)47)18(2)35(48)53-6/h9,21-26,34,42,47,50-51H,7-8,10-16H2,1-6H3/b17-9+,30-18-/t21-,22-,23+,24+,25-,26+,34+,37+,38+,39+,40+,41+/m1/s1 PYHLSIHVUZWHAS-GFUGIHTOSA-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]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)/CO NPC486803 XOCHXEVAPBOSPH-PXULGGTKSA-N n.a. n.a. n.a. 732.28 -4.873 2.775 3.472 13.0 1.0 185.87 2.0 9.0 InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3/b16-8+,30-17+/t18-,21-,23-,24+,25-,26+,32+,34+,37+,38+,39+,40+/m1/s1 XOCHXEVAPBOSPH-PXULGGTKSA-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]3CC2=C3[C@@H]1/C(=C(/C)\C(=O)OC)/C(=O)[C@@H]([C@@]3(C)[C@@H]1C[C@H]21)O)O NPC486804 GAZKYRUEJZGVHO-VYYXUNDMSA-N n.a. n.a. n.a. 748.27 -4.453 2.041 3.222 14.0 3.0 209.26 13.0 9.0 InChI=1S/C40H44O14/c1-16(13-41)8-29(44)52-15-38(48)24-11-23(24)36(3)25(38)12-22-20(14-51-28(43)7-6-27(42)50-5)34(46)53-39(22)26(36)10-19-18-9-21(18)37(4)31(19)32(39)30-17(2)33(45)54-40(30,49)35(37)47/h8,10,18,21,23-26,35,41,47-49H,6-7,9,11-15H2,1-5H3/b16-8+/t18-,21-,23-,24+,25-,26+,35-,36+,37+,38+,39+,40+/m1/s1 GAZKYRUEJZGVHO-VYYXUNDMSA-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]2C=C1[C@H]2C[C@H]2[C@@]2(C)C1=C3C1=C(C)C(=O)O[C@@]1([C@@H]2O)O)O)/CO NPC486805 NPBOQEARWFLMMR-CTCIEULHSA-N n.a. n.a. n.a. 782.28 -4.186 1.271 2.321 16.0 4.0 238.72 14.0 9.0 InChI=1S/C40H46O16/c1-16(13-41)8-28(44)53-15-37(48)22-9-20(22)35(3)24(37)11-19-18(14-52-27(43)7-6-26(42)51-5)33(46)54-39(19)25(35)12-38(56-50)23-10-21(23)36(4)31(38)30(39)29-17(2)32(45)55-40(29,49)34(36)47/h8,20-25,34,41,47-50H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40+/m1/s1 NPBOQEARWFLMMR-CTCIEULHSA-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]2C[C@@]1([C@H]2C[C@H]2[C@@]2(C)C1=C3C1=C(C)C(=O)O[C@@]1([C@@H]2O)O)OO)O)/CO NPC486808 PRMPSOSUHRUOCL-XKALWEFXSA-N n.a. n.a. n.a. 746.29 -5.011 1.839 2.85 13.0 1.0 185.87 13.0 9.0 InChI=1S/C41H46O13/c1-17(10-11-52-27(43)9-8-26(42)50-6)33(46)53-16-39(49)23-14-22(23)36(3)24-13-20-19-12-21(19)37(4)28(20)29-30(31(44)32(37)45)38(5,35(48)51-7)40(15-25(36)39)18(2)34(47)54-41(24,29)40/h10,19,21-25,32,45,49H,2,8-9,11-16H2,1,3-7H3/b17-10+/t19-,21-,22-,23+,24+,25?,32+,36-,37+,38+,39+,40-,41+/m1/s1 PRMPSOSUHRUOCL-XKALWEFXSA-N C/C(=C\COC(=O)CCC(=O)OC)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5C6=C(C(=O)[C@@H]([C@@]5(C)[C@@H]5C[C@H]45)O)[C@@](C)(C(=O)OC)[C@@]4(CC12)C(=C)C(=O)O[C@@]364)O NPC486810 CLCLNESKORQHCX-QWYZTTHPSA-N n.a. n.a. 122233411 780.3 -4.402 2.169 2.721 15.0 3.0 226.33 14.0 8.0 InChI=1S/C41H48O15/c1-16(7-8-42)34(47)55-15-40(51)24-11-23(24)38(3)26(40)12-22-20(14-54-28(44)13-25(43)37(50)53-6)36(49)56-41(22)27(38)10-19-18-9-21(18)39(4)30(19)31(41)29(32(45)33(39)46)17(2)35(48)52-5/h7,18,21,23-27,31,33,42-43,46,51H,8-15H2,1-6H3/b16-7+,29-17-/t18-,21-,23-,24+,25+,26-,27+,31+,33+,38+,39+,40+,41+/m1/s1 CLCLNESKORQHCX-QWYZTTHPSA-N C/C(=C\CO)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(COC(=O)C[C@@H](C(=O)OC)O)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 NPC486811 KDKIOCIPCJDWMT-BPPFJZGASA-N n.a. n.a. n.a. 634.28 -4.792 1.95 2.69 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-BPPFJZGASA-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 NPC486821 KHARNRTVXDAWSR-UHFFFAOYSA-N n.a. n.a. 133561407 350.17 -3.815 1.776 2.175 6.0 1.0 85.36 3.0 3.0 InChI=1S/C18H12O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-8H,1-2H3 KHARNRTVXDAWSR-UHFFFAOYSA-N Cc1cccc2c1ccc1c2c(=O)oc(=O)c2c(C)coc12 NPC486822 LQZYROWRGCEIKS-JTQLQIEISA-N n.a. n.a. n.a. 294.09 -5.794 3.2 3.511 4.0 0.0 56.51 0.0 4.0 InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 LQZYROWRGCEIKS-JTQLQIEISA-N Cc1cccc2c1ccc1c2c(=O)oc(=O)c2[C@@H](C)COc12 NPC486823 ROYYPPPACDMYJY-JTQLQIEISA-N n.a. n.a. 102189779 579.25 -4.142 3.069 3.669 10.0 0.0 127.32 11.0 5.0 InChI=1S/C19H20O4/c1-10-9-22-16-12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(21)23-17(20)14(10)16/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 ROYYPPPACDMYJY-JTQLQIEISA-N C[C@H]1COc2c3ccc4c(CCCC4(C)C)c3c(=O)oc(=O)c12 NPC488037 UHRGPVJRLXHZFG-OOXWPESWSA-N n.a. n.a. 46888588 363.17 -3.07 1.292 1.371 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-OOXWPESWSA-N CN1CC[C@]23C[C@@H]([C@@H]([C@@]4([C@@]13C[C@@H](c1ccc(c(c21)O)OC)O4)O)OC)O NPC488040 MCMMCRYPQBNCPH-DVKRWUGUSA-N n.a. n.a. 44299404 645.23 -2.484 1.051 1.861 12.0 8.0 199.95 8.0 3.0 InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1 MCMMCRYPQBNCPH-DVKRWUGUSA-N CC1(C)[C@H](C(=NCC(=N[C@H](Cc2ccccc2)C(=N[C@@H](C(=O)O)C(C)(C)SS1)O)O)O)N=C([C@H](Cc1ccc(cc1)O)N)O NPC488041 HPZJMUBDEAMBFI-WTNAPCKOSA-N n.a. n.a. 5462471 513.26 -1.778 -0.216 -0.312 11.0 7.0 174.09 17.0 2.0 InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1 HPZJMUBDEAMBFI-WTNAPCKOSA-N C[C@H](C(=NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=NCCO)O)O)N=C([C@H](Cc1ccc(cc1)O)N)O NPC488116 WHIGIQOLZJSTRO-ABORLPSJSA-N n.a. n.a. n.a. 346.18 -2.33 0.991 1.098 5.0 1.0 80.67 5.0 2.0 InChI=1S/C20H26O5/c1-12-5-4-6-13(2)10-17-18(14(3)20(24)25-17)16(9-12)19(23)15(11-22)7-8-21/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3/b12-5+,13-10+,15-7+/t16-,17-,18-/m1/s1 WHIGIQOLZJSTRO-ABORLPSJSA-N C/C/1=C\CC/C(=C/[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](C1)C(=O)/C(=C/CO)/CO)/C NPC488117 CVKHUORGQRAYFR-FSZPOTLFSA-N n.a. n.a. n.a. 330.18 -2.845 1.197 1.919 4.0 0.0 60.44 4.0 2.0 InChI=1S/C20H26O4/c1-12-6-5-7-13(2)11-17-18(15(4)20(23)24-17)16(10-12)19(22)14(3)8-9-21/h6,8,11,16-18,21H,4-5,7,9-10H2,1-3H3/b12-6+,13-11+,14-8+/t16-,17-,18-/m1/s1 CVKHUORGQRAYFR-FSZPOTLFSA-N C/C/1=C\CC/C(=C/[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](C1)C(=O)/C(=C/CO)/C)/C NPC488120 TYCOTEHYVXXPSO-OKOXCALPSA-N n.a. n.a. n.a. 388.19 -2.448 1.047 1.431 6.0 0.0 86.74 6.0 2.0 InChI=1S/C22H28O6/c1-12-6-7-18(27-16(5)24)14(3)11-19-20(15(4)22(26)28-19)17(10-12)21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8-,14-11-/t17-,18+,19-,20-/m1/s1 TYCOTEHYVXXPSO-OKOXCALPSA-N C/C/1=C\C[C@@H](/C(=C\[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](C1)C(=O)/C(=C\CO)/C)/C)OC(=O)C NPC488169 KPHWPUGNDIVLNH-UHFFFAOYSA-M n.a. n.a. 5018304 295.02 -4.769 2.716 4.372 3.0 2.0 49.33 4.0 2.0 InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1 KPHWPUGNDIVLNH-UHFFFAOYSA-M c1ccc(c(c1)CC(=O)[O-])Nc1c(cccc1Cl)Cl.[Na+] NPC488200 RJYCFZULMUUEAO-FIOGVEHESA-N n.a. n.a. n.a. 2143.02 -2.473 1.192 2.047 48.0 25.0 741.56 39.0 14.0 InChI=1S/C101H162O48/c1-16-96(11,129)26-18-20-42(4)83(127)142-76-43(5)134-89(74(124)69(76)119)149-97(12,17-2)27-19-21-41(3)82(126)140-57-33-101(93(128)148-92-81(67(117)62(112)51(36-104)138-92)147-88-75(125)78(144-86-72(122)65(115)60(110)49(34-102)135-86)77(44(6)133-88)143-85-71(121)63(113)52(37-105)137-85)31-30-99(14)45(46(101)32-94(57,7)8)22-23-55-98(13)28-25-56(95(9,10)54(98)24-29-100(55,99)15)141-91-80(146-87-73(123)66(116)61(111)50(35-103)136-87)68(118)64(114)53(139-91)40-132-90-79(59(109)48(107)39-131-90)145-84-70(120)58(108)47(106)38-130-84/h16-17,20,22,41,43-44,46-81,84-92,102-125,129H,1-2,18-19,21,23-40H2,3-15H3/b42-20+/t41?,43-,44+,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-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96-,97-,98+,99-,100-,101-/m1/s1 RJYCFZULMUUEAO-FIOGVEHESA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]1C[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]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2CC1(C)C)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 NPC488201 NHLYIZPYNRTTKP-RDGQBDGYSA-N n.a. n.a. n.a. 2159.02 -2.355 0.944 1.561 49.0 26.0 761.79 39.0 14.0 InChI=1S/C101H162O49/c1-16-96(11,130)26-18-20-41(4)83(128)143-76-42(5)135-89(74(125)69(76)120)150-97(12,17-2)27-19-21-40(3)82(127)141-57-32-101(93(129)149-92-81(67(118)62(113)50(35-104)139-92)148-88-75(126)78(145-86-72(123)65(116)60(111)48(33-102)136-86)77(43(6)134-88)144-85-71(122)63(114)51(36-105)138-85)45(30-94(57,7)8)44-22-23-54-98(13)28-25-56(95(9,10)53(98)24-29-99(54,14)100(44,15)31-55(101)108)142-91-80(147-87-73(124)66(117)61(112)49(34-103)137-87)68(119)64(115)52(140-91)39-133-90-79(59(110)47(107)38-132-90)146-84-70(121)58(109)46(106)37-131-84/h16-17,20,22,40,42-43,45-81,84-92,102-126,130H,1-2,18-19,21,23-39H2,3-15H3/b41-20+/t40?,42-,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-,76-,77+,78+,79-,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96-,97-,98+,99-,100-,101-/m1/s1 NHLYIZPYNRTTKP-RDGQBDGYSA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]1C[C@]2([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](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[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@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 NPC488202 COIGEIDFLZDTRZ-DFJBPJKKSA-N n.a. n.a. n.a. 2157.04 -2.32 1.281 2.436 48.0 25.0 741.56 39.0 14.0 InChI=1S/C102H164O48/c1-17-97(12,130)27-19-21-42(4)84(128)143-77-44(6)135-90(75(125)70(77)120)150-98(13,18-2)28-20-22-41(3)83(127)141-57-34-102(94(129)149-93-82(68(118)62(112)51(37-105)139-93)148-89-76(126)79(145-87-73(123)65(115)60(110)49(35-103)136-87)78(45(7)134-89)144-86-72(122)63(113)52(38-106)138-86)32-31-100(15)46(47(102)33-95(57,8)9)23-24-55-99(14)29-26-56(96(10,11)54(99)25-30-101(55,100)16)142-92-81(147-88-74(124)66(116)61(111)50(36-104)137-88)69(119)64(114)53(140-92)40-132-91-80(67(117)58(108)43(5)133-91)146-85-71(121)59(109)48(107)39-131-85/h17-18,21,23,41,43-45,47-82,85-93,103-126,130H,1-2,19-20,22,24-40H2,3-16H3/b42-21+/t41?,43-,44-,45+,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-,85+,86+,87+,88+,89+,90+,91-,92+,93+,97-,98-,99+,100-,101-,102-/m1/s1 COIGEIDFLZDTRZ-DFJBPJKKSA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]1C[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](C)O4)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@@H]2CC1(C)C)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 NPC488203 YOHZLVCPJGMXDC-JGENGPSXSA-N n.a. n.a. n.a. 1994.99 -2.749 1.637 3.09 43.0 22.0 662.41 36.0 13.0 InChI=1S/C96H154O43/c1-17-91(12,121)27-19-21-41(4)79(119)133-73-43(6)126-85(71(116)66(73)111)139-92(13,18-2)28-20-22-40(3)78(118)131-55-34-96(88(120)138-87-77(65(110)59(104)49(36-98)129-87)137-84-72(117)75(135-83-70(115)62(107)58(103)48(35-97)127-83)74(44(7)125-84)134-82-68(113)60(105)50(37-99)128-82)32-31-94(15)45(46(96)33-89(55,8)9)23-24-53-93(14)29-26-54(90(10,11)52(93)25-30-95(53,94)16)132-81-69(114)63(108)61(106)51(130-81)39-123-86-76(64(109)56(101)42(5)124-86)136-80-67(112)57(102)47(100)38-122-80/h17-18,21,23,40,42-44,46-77,80-87,97-117,121H,1-2,19-20,22,24-39H2,3-16H3/b41-21+/t40?,42-,43-,44+,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-,80+,81+,82+,83+,84+,85+,86-,87+,91-,92-,93+,94-,95-,96-/m1/s1 YOHZLVCPJGMXDC-JGENGPSXSA-N C=C[C@](C)(CC/C=C(\C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]1C[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](C)O4)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O3)O)O)O)[C@@H]2CC1(C)C)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 NPC488204 HQJDTNQUMAVTSG-BECFAGSESA-N n.a. n.a. n.a. 1996.97 -2.771 1.208 2.201 44.0 23.0 682.64 36.0 13.0 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InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6-,12-8-/t14-,15+,16-,17-,18+/m0/s1 SDFKKMBWIQKUOQ-RDXWJVGPSA-N C/C=C(/C)\C(=O)O[C@H]1CC(=C)[C@H](C[C@H](/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)O)O NPC488304 FNHXZECRKOHGDB-VAVWTMJFSA-N n.a. n.a. n.a. 378.17 -1.858 1.227 0.822 7.0 2.0 102.29 4.0 3.0 InChI=1S/C20H26O7/c1-5-10(2)18(23)26-15-8-20(9-21)16(22)7-13(27-20)11(3)6-14-17(15)12(4)19(24)25-14/h5-6,13-17,21-22H,4,7-9H2,1-3H3/b10-5-,11-6-/t13-,14+,15-,16-,17-,20-/m0/s1 FNHXZECRKOHGDB-VAVWTMJFSA-N C/C=C(/C)\C(=O)O[C@H]1C[C@]2(CO)[C@H](C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O2)O NPC488305 ZABMJUFOWYWDJT-HFGPDCRMSA-N n.a. n.a. n.a. 346.18 -3.451 2.315 1.967 5.0 1.0 72.83 3.0 3.0 InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-11(3)13-7-8-20(5,23)16(13)17-15(14)12(4)19(22)25-17/h6,13-17,23H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14-,15+,16-,17-,20+/m0/s1 ZABMJUFOWYWDJT-HFGPDCRMSA-N C/C=C(/C)\C(=O)O[C@H]1CC(=C)[C@@H]2CC[C@](C)([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)O NPC488306 CSBAXPXMCAOVNJ-SXWLGAASSA-N n.a. n.a. n.a. 360.16 -2.501 1.309 1.196 6.0 0.0 86.74 9.0 1.0 InChI=1S/C20H24O6/c1-7-12(3)19(23)25-17(9-13(4)15(6)22)18-14(5)20(24)26-16(18)8-11(2)10-21/h7-8,10,16-18H,4-5,9H2,1-3,6H3/b11-8+,12-7-/t16-,17-,18+/m0/s1 CSBAXPXMCAOVNJ-SXWLGAASSA-N C/C=C(/C)\C(=O)O[C@@H](CC(=C)C(=O)C)[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)/C=O NPC488307 AKVBJGXAEANPJM-DVGWHCFMSA-N n.a. n.a. n.a. 360.16 -2.611 1.148 1.404 6.0 0.0 86.74 8.0 1.0 InChI=1S/C20H24O6/c1-7-12(3)19(23)25-17(9-13(4)15(6)22)18-14(5)20(24)26-16(18)8-11(2)10-21/h7-10,16-18H,5H2,1-4,6H3/b11-8+,12-7-,13-9-/t16-,17-,18+/m0/s1 AKVBJGXAEANPJM-DVGWHCFMSA-N C/C=C(/C)\C(=O)O[C@@H](/C=C(/C)\C(=O)C)[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)/C=O NPC488327 SHJDRPHGNZCWPX-RUZDIDTESA-N n.a. n.a. n.a. 493.23 -5.416 4.123 5.551 6.0 1.0 77.77 10.0 4.0 InChI=1S/C29H32FNO5/c1-6-28(2,3)22-14-19-13-20-15-25(34-23(20)16-24(19)35-27(22)33)29(4,5)36-26(32)17-31-12-11-18-7-9-21(30)10-8-18/h6-10,13-14,16,25,31H,1,11-12,15,17H2,2-5H3/t25-/m1/s1 SHJDRPHGNZCWPX-RUZDIDTESA-N C=CC(C)(C)c1cc2cc3C[C@H](C(C)(C)OC(=O)CNCCc4ccc(cc4)F)Oc3cc2oc1=O NPC488329 JGPWWUBENIWVBZ-HSZRJFAPSA-N n.a. n.a. n.a. 463.2 -4.758 3.795 5.516 7.0 0.0 87.86 9.0 4.0 InChI=1S/C27H29NO6/c1-6-26(2,3)20-14-18-13-19-15-23(32-21(19)16-22(18)33-24(20)29)27(4,5)34-25(30)31-12-9-17-7-10-28-11-8-17/h6-8,10-11,13-14,16,23H,1,9,12,15H2,2-5H3/t23-/m1/s1 JGPWWUBENIWVBZ-HSZRJFAPSA-N C=CC(C)(C)c1cc2cc3C[C@H](C(C)(C)OC(=O)OCCc4ccncc4)Oc3cc2oc1=O NPC488365 MDQZFCLIEVPXEO-UHFFFAOYSA-N n.a. n.a. n.a. 250.11 -3.759 2.908 3.126 3.0 1.0 37.79 1.0 4.0 InChI=1S/C16H14N2O/c19-10-12-6-5-11-9-16-14(7-8-18(11)12)13-3-1-2-4-15(13)17-16/h1-6,10,17H,7-9H2 MDQZFCLIEVPXEO-UHFFFAOYSA-N c1ccc2c(c1)c1CCn3c(ccc3C=O)Cc1[nH]2 NPC488382 CUXBKFBSLWHZGW-UHFFFAOYSA-N n.a. n.a. 9951229 514.28 -4.373 3.457 3.739 6.0 3.0 99.26 3.0 5.0 InChI=1S/C20H15NO4.ClH/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21;/h3-9H,10H2,1-2H3;1H CUXBKFBSLWHZGW-UHFFFAOYSA-N Cn1cc2-c(ccc(c2=O)OC)c2ccc3cc4c(cc3c12)OCO4.Cl NPC488442 DKNIJLWIVUCTHW-UYRXBGFRSA-N n.a. n.a. 44601732 408.23 -4.269 4.658 6.614 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(30-4)17-21(24(25(22)27)26(28)29)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- DKNIJLWIVUCTHW-UYRXBGFRSA-N CC(=CCC/C(=C\Cc1c(cc(CCc2ccccc2)c(c1O)C(=O)O)OC)/C)C NPC488479 ZMMJGEGLRURXTF-UHFFFAOYSA-N n.a. n.a. 14710 326.15 -4.375 3.794 4.514 4.0 2.0 70.67 1.0 4.0 InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H ZMMJGEGLRURXTF-UHFFFAOYSA-N CCn1c2-c(ccc(=N)c2)c2ccc(cc2c1c1ccccc1)N.Br NPC488535 AXXQZJMSNYPLFV-HMZBWMEKSA-N n.a. n.a. n.a. 175.08 -0.401 -1.53 -1.856 5.0 5.0 92.95 0.0 2.0 InChI=1S/C41H44O9/c1-23-27(26-16-17-46-21-26)18-28-33(23)41(4)29(19-32(42)45-5)40(3)31(50-38(44)25-14-10-7-11-15-25)20-30(49-37(43)24-12-8-6-9-13-24)39(2)22-47-34(35(39)40)36(41)48-28/h6-17,21,27-31,34-36H,18-20,22H2,1-5H3/t27-,28-,29-,30-,31+,34-,35+,36-,39-,40+,41-/m1/s1 AXXQZJMSNYPLFV-HMZBWMEKSA-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)OC)[C@]21C)OC(=O)c1ccccc1)OC(=O)c1ccccc1 NPC488545 SNSZEFPBNADANW-ZVLRDVKFSA-N n.a. n.a. n.a. 658.21 -5.896 2.933 4.538 12.0 6.0 176.76 6.0 8.0 InChI=1S/C36H34O12/c37-13-31-35(17-1-5-23(39)25(41)9-17)47-29-11-19(3-7-27(29)45-31)33-21-15-44-34(22(21)16-43-33)20-4-8-28-30(12-20)48-36(32(14-38)46-28)18-2-6-24(40)26(42)10-18/h1-12,21-22,31-42H,13-16H2/t21-,22-,31-,32-,33+,34+,35-,36-/m1/s1 SNSZEFPBNADANW-ZVLRDVKFSA-N c1cc(c(cc1[C@@H]1[C@@H](CO)Oc2ccc(cc2O1)[C@H]1[C@@H]2CO[C@@H](c3ccc4c(c3)O[C@H](c3ccc(c(c3)O)O)[C@@H](CO)O4)[C@@H]2CO1)O)O NPC488549 SNJDAVIWJHKZIZ-UHFFFAOYSA-N n.a. n.a. n.a. 466.2 -4.741 3.977 5.564 7.0 2.0 94.45 6.0 4.0 InChI=1S/C27H30O7/c1-15(2)7-6-9-27(3)10-8-17-20(34-27)14-21-24(25(17)29)18(28)13-19(33-21)16-11-22(31-4)26(30)23(12-16)32-5/h7-8,10-12,14,19,29-30H,6,9,13H2,1-5H3 SNJDAVIWJHKZIZ-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(cc3c(C(=O)CC(c4cc(c(c(c4)OC)O)OC)O3)c2O)O1)C NPC488612 SZYCIMMKKSOSIY-UHFFFAOYSA-N n.a. n.a. n.a. 376.09 -3.586 2.997 4.508 6.0 4.0 111.13 3.0 4.0 InChI=1S/C22H16O6/c23-14-6-7-16(24)13(8-14)9-15-17(25)10-18(26)21-19(27)11-20(28-22(15)21)12-4-2-1-3-5-12/h1-8,10-11,23-26H,9H2 SZYCIMMKKSOSIY-UHFFFAOYSA-N c1ccc(cc1)c1cc(=O)c2c(cc(c(Cc3cc(ccc3O)O)c2o1)O)O NPC488752 DVNCUYADCHDELL-IXMRLRNZSA-N n.a. n.a. n.a. 558.25 -3.773 1.278 1.698 10.0 1.0 146.41 8.0 5.0 InChI=1S/C30H38O10/c1-17(32)38-24-13-28(16-31)22-7-10-27(4)21(20-5-6-26(35)37-15-20)9-12-30(27,36)23(22)8-11-29(28,40-19(3)34)14-25(24)39-18(2)33/h5-6,15-16,21-25,36H,7-14H2,1-4H3/t21-,22+,23-,24+,25-,27-,28+,29+,30+/m1/s1 DVNCUYADCHDELL-IXMRLRNZSA-N CC(=O)O[C@H]1C[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C[C@H]1OC(=O)C)OC(=O)C)O)c1ccc(=O)oc1 NPC488753 XPBNKMICKOYQJO-GYLVSBEASA-N n.a. n.a. n.a. 298.1 -2.936 2.118 1.843 6.0 0.0 70.54 4.0 3.0 InChI=1S/C28H36O9/c1-16(30)36-22-12-26(15-29)20-6-9-25(3)19(18-4-5-24(32)35-14-18)8-11-28(25,34)21(20)7-10-27(26,33)13-23(22)37-17(2)31/h4-5,14-15,19-23,33-34H,6-13H2,1-3H3/t19-,20+,21-,22+,23-,25-,26+,27+,28+/m1/s1 XPBNKMICKOYQJO-GYLVSBEASA-N CC(=O)O[C@H]1C[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4([C@@H]3CC[C@@]2(C[C@H]1OC(=O)C)O)O)c1ccc(=O)oc1 NPC488870 WLNWTSOEOWZEGI-SVSQYMGHSA-N n.a. n.a. 20847459 444.36 -5.747 5.662 6.353 3.0 2.0 49.69 7.0 4.0 InChI=1S/C29H48O3/c1-7-29(32-31,19(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 WLNWTSOEOWZEGI-SVSQYMGHSA-N C=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)(C(C)C)OO NPC488871 FIAFUQMPZJWCLV-UHFFFAOYSA-N n.a. n.a. 4261196 1296.05 1.906 0.094 -1.559 29.0 12.0 483.75 22.0 8.0 InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80) FIAFUQMPZJWCLV-UHFFFAOYSA-N Cc1ccc(cc1N=C(c1cccc(c1)N=C(Nc1cccc(c1)C(=Nc1cc(ccc1C)C(=Nc1ccc(c2cc(cc(c12)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)O)O)C(=Nc1ccc(c2cc(cc(c12)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O NPC49009 6',7'-Dihydroxybergamottin 4-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one CHEMBL1079119 12082365 372.16 -3.553 2.835 3.101 6.0 2.0 93.04 7.0 3.0 InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1 IXZUPBUEKFXTSD-INMULRNOSA-N C/C(=C\COc1c2ccc(=O)oc2cc2c1cco2)/CC[C@H](C(C)(C)O)O NPC49075 Berbamine n.a. CHEMBL504323 275182 608.29 -5.818 4.018 6.029 8.0 1.0 72.86 3.0 8.0 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 DFOCUWZXJBAUSQ-URLMMPGGSA-N CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)OC NPC49168 Cycloeucalenol n.a. CHEMBL225634 101690 426.39 -6.645 5.86 7.651 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-PGFZVWMDSA-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 NPC49196 Yohimbine methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL15245 8969 354.19 -3.032 2.641 2.688 5.0 2.0 65.56 2.0 5.0 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 BLGXFZZNTVWLAY-SCYLSFHTSA-N COC(=O)[C@@H]1[C@H]2C[C@H]3C4=C(CCN3C[C@@H]2CC[C@@H]1O)c1ccccc1[NH2+]4 NPC49297 Gniditrin n.a. CHEMBL1159653 46905268 646.28 -4.283 3.168 3.833 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-FLWUMMFCSA-N CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)C23[C@@H]4C=C(C)C(=O)[C@]4([C@@H]([C@]4(CO)[C@H]([C@H]2C2C1(C(=C)C)OC(c1ccccc1)(O2)O3)O4)O)O NPC49315 Cryptophycin 175 (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-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 CHEMBL506269 10604522 672.24 -5.74 4.342 5.774 9.0 1.0 120.36 8.0 3.0 InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9+,15-14+/t22-,23-,28-,29+,30+/m1/s1 WTWQLCDDGYJOLG-GAWFYVAGSA-N COc1c(Cl)cc(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 NPC49492 Cyasterone (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-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 CHEMBL494249 119444 520.3 -3.552 0.479 1.873 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+/m0/s1 NEFYSBQJYCICOG-YSEUJXISSA-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 NPC49730 Sculponeatin C n.a. CHEMBL1081517 46883441 360.16 -4.37 1.456 1.536 6.0 1.0 82.06 0.0 6.0 InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)25-8-20(13)12-3-4-18(2)7-24-16(26-12)14(18)20/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12-,13-,14-,16+,18+,19+,20+/m1/s1 JWBVQJZXSQDXKU-ZYPWQORTSA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@@]13[C@H]2CC[C@@]3(C)CO[C@H]([C@@H]13)O2)O NPC49958 Inokosterone (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL564971 5458789 480.31 -3.239 0.263 1.468 7.0 6.0 138.45 6.0 4.0 InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 JQNVCUBPURTQPQ-XDWLXSIGSA-N OCC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C NPC50063 Benzo[Def]Chrysene benzo[a]pyrene CHEMBL31184 2336 252.09 -8.053 4.455 6.11 0.0 0.0 0.0 0.0 5.0 InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H FMMWHPNWAFZXNH-UHFFFAOYSA-N c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3 NPC5018 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hept-4-En-3-One (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one CHEMBL1086746 5281775 356.16 -3.45 2.941 2.689 5.0 2.0 75.99 9.0 2.0 InChI=1S/C21H24O5/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/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+ FWDXZNKYDTXGOT-GQCTYLIASA-N COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O NPC50305 3-O-Beta-D-Fucopyranosylperiplogenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,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 CHEMBL400876 44445807 536.3 -3.314 1.469 2.479 9.0 6.0 152.98 3.0 6.0 InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22+,23+,24-,25+,26-,27-,28+,29+/m1/s1 RAWRNCRYFFPACC-PSFZZMHHSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O NPC50362 Parthenolide n.a. CHEMBL540445 6473881 248.14 -3.95 2.818 2.964 3.0 0.0 38.83 0.0 3.0 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1 KTEXNACQROZXEV-SLXBATTESA-N C/C/1=C\CC[C@]2(C)[C@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)O2 NPC5046 HUNLTIZKNQDZEI-JXXYSSPJSA-N n.a. CHEMBL390109 44423591 426.39 -6.857 5.811 7.52 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-JXXYSSPJSA-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@H]2C)O)C)C NPC50583 Benzofuran-5-Carbaldehyde 1-benzofuran-5-carbaldehyde CHEMBL3358215 2773875 146.04 -3.053 2.246 2.145 2.0 0.0 30.21 1.0 2.0 InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H LLLBDLDNTMMZHL-UHFFFAOYSA-N O=Cc1ccc2c(c1)cco2 NPC50720 5-Methoxy-2,2-Dimethyl-6-[(1E)-3-Methylbuta-1,3-Dienyl]Pyrano[2,3-H]Chromen-8-One 5-methoxy-2,2-dimethyl-6-[(1E)-3-methylbuta-1,3-dienyl]pyrano[2,3-h]chromen-8-one CHEMBL2334004 5321265 324.14 -5.053 4.159 4.671 4.0 0.0 48.67 3.0 3.0 InChI=1S/C20H20O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6-11H,1H2,2-5H3/b7-6+ AKGXRWOSGJLLNQ-VOTSOKGWSA-N COc1c2C=CC(Oc2c2c(c1/C=C/C(=C)C)oc(=O)cc2)(C)C NPC50774 Withalongolide B n.a. CHEMBL1934452 56649344 470.27 -4.249 3.897 3.953 6.0 1.0 93.2 3.0 6.0 InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 OZBFGYQTKGOIKC-NSYRIIBJSA-N OC[C@@]12C(=O)C=C[C@@H]([C@@]32O[C@@H]3C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C)C)O NPC5079 Deacetylgedunin n.a. CHEMBL465423 3034112 440.22 -4.917 2.656 3.435 6.0 1.0 89.27 1.0 6.0 InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1 HCEYJYMNIQHPPK-DXTZDJJUSA-N CC1(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@@]2(C)C=CC1=O)O NPC50898 Apigenin 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL28 5280443 270.05 -3.606 2.704 3.307 5.0 3.0 90.9 1.0 3.0 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O NPC51037 3-Methoxyjuglone 8-hydroxy-2-methoxynaphthalene-1,4-dione CHEMBL2204407 609303 204.04 -2.854 1.555 1.804 4.0 1.0 63.6 1.0 2.0 InChI=1S/C11H8O4/c1-15-9-5-8(13)6-3-2-4-7(12)10(6)11(9)14/h2-5,12H,1H3 HOFSOQDUZIZMBA-UHFFFAOYSA-N COC1=CC(=O)c2cccc(c2C1=O)O NPC51146 Psoralen furo[3,2-g]chromen-7-one CHEMBL164660 6199 186.03 -3.433 2.406 2.252 3.0 0.0 43.35 0.0 3.0 InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H ZCCUUQDIBDJBTK-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2)cco1 NPC51173 JIUGZSYPFREDLG-HXUWFJFHSA-N n.a. n.a. 46191017 284.05 -6.975 4.247 5.025 2.0 0.0 17.82 0.0 4.0 InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3/t20-/m1/s1 JIUGZSYPFREDLG-HXUWFJFHSA-N CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C NPC51174 Cryptocaryone (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzofuran-2,5-dione CHEMBL1782085 10379026 372.23 -5.228 4.423 5.447 4.0 1.0 55.76 5.0 3.0 InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1 PTLQMLWEJRHXDU-VHIARPGFSA-N c1ccc(cc1)/C=C/C(=C/1\[C@H]2CC(=O)O[C@H]2C=CC1=O)/O NPC51198 Aplysiatoxin n.a. CHEMBL1256416 21672114 582.23 -4.913 3.783 5.364 8.0 4.0 125.68 8.0 6.0 InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)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 RHJPBGWFGOAEID-BEDNPZBZSA-N C[C@@H](CC[C@@H](c1cc(ccc1Br)O)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 NPC51404 Heraclenol 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one CHEMBL1173444 73253 89.05 0.803 0.185 0.034 3.0 2.0 52.32 2.0 0.0 InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1 FOINLJRVEBYARJ-LLVKDONJSA-N O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)O)c1c(c2)cco1 NPC51443 Fisetin 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one CHEMBL31574 5281614 430.24 -4.7 2.85 3.342 6.0 1.0 89.9 8.0 3.0 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H XHEFDIBZLJXQHF-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O NPC51543 Didesmethylrocaglamide (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide CHEMBL583207 397614 338.12 -3.602 3.823 3.857 5.0 2.0 68.15 0.0 5.0 InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 RMNPQEWLGQURNX-PXIJUOARSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=N)O)O)c(OC)cc(c3)OC NPC51695 4-[(2R)-2-[(1R,3R,5S)-3,5-Dimethyl-2-Oxocyclohexyl]-2-Hydroxyethyl]Piperidine-2,6-Dione 4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione CHEMBL1358722 6604199 324.1 -3.134 2.636 2.619 5.0 3.0 94.83 6.0 2.0 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11+,12+/m0/s1 YPHMISFOHDHNIV-LUTQBAROSA-N C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O NPC51698 O-Demethyldemethoxycurcumin (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL1083516 25055438 456.36 -4.696 5.267 6.453 3.0 2.0 57.53 1.0 5.0 InChI=1S/C19H16O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-11,20,23-24H,12H2/b8-3+,9-4+ YZCBFQDXCIWDOS-BQYBEJQRSA-N c1cc(ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(c(c1)O)O)O NPC51700 Ursolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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 CHEMBL169 64945 464.24 -4.012 2.56 3.221 8.0 1.0 108.36 5.0 4.0 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)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 WCGUUGGRBIKTOS-GPOJBZKASA-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 NPC51702 RAGZEDHHTPQLAI-UHFFFAOYSA-L n.a. n.a. 12961638 835.66 -3.117 2.423 5.935 5.0 2.0 75.99 0.0 5.0 InChI=1S/C20H8I4O5.2Na/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;;/q;2*+1/p-2 RAGZEDHHTPQLAI-UHFFFAOYSA-L c1ccc2c(c1)C(=O)OC12c2cc(c(c(c2Oc2c1cc(c(c2I)[O-])I)I)[O-])I.[Na+].[Na+] NPC51809 Isoobtusilactone A (3E,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one CHEMBL449423 6442493 324.12 -2.578 -0.063 0.93 7.0 5.0 127.45 1.0 3.0 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+/t18-/m1/s1 FCLYKYQBTSMTJB-WBWKYDSYSA-N CCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@H]1O NPC51956 Artemether n.a. CHEMBL566534 68911 355.18 -2.443 3.035 2.653 5.0 0.0 40.16 4.0 4.0 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-HVNFFKDJSA-N CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC52005 Diosmetin 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one CHEMBL90568 5281612 494.4 -3.31 3.988 4.657 5.0 5.0 101.15 18.0 0.0 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 MBNGWHIJMBWFHU-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC5209 SXYIRMFQILZOAM-DAWBJHCGSA-N n.a. CHEMBL3349376 45006102 400.14 -0.837 0.29 -0.583 10.0 6.0 166.14 9.0 2.0 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-DAWBJHCGSA-N C[C@@H]1CC[C@H]2[C@@H](C)C(OC)O[C@H]3[C@]42[C@H]1CC[C@@](C)(O3)OO4 NPC52247 Hymecromone 7-hydroxy-4-methylchromen-2-one CHEMBL12208 5280567 530.23 -2.777 0.812 1.042 11.0 5.0 161.78 8.0 5.0 InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 HSHNITRMYYLLCV-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)cc2C NPC5238 (S)-3-Hydroxyl-2,9,10-Trimethoxytetrahyrdooxyprotoberberine (13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol CHEMBL2334885 11186895 341.16 -2.059 2.925 2.363 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/t16-/m0/s1 BMCZTYDZHNTKPR-INIZCTEOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc(c(c3)O)OC NPC52464 Trans-Asarone 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene CHEMBL333306 636822 208.11 -2.969 2.621 2.268 3.0 0.0 27.69 4.0 1.0 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+ RKFAZBXYICVSKP-AATRIKPKSA-N C/C=C/c1cc(OC)c(cc1OC)OC NPC52472 2-(4-Hydroxyphenyl)Acetic Acid 2-(4-hydroxyphenyl)acetic acid CHEMBL1772 127 152.05 -0.201 1.084 0.874 3.0 2.0 57.53 2.0 1.0 InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N c1cc(ccc1CC(=O)O)O NPC52475 Vitedoamine B 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydrobenzo[f]isoindol-1-one CHEMBL1079288 44478947 351.11 -5.473 2.57 2.909 6.0 3.0 88.02 3.0 4.0 InChI=1S/C20H17NO5/c1-25-16-6-10(3-4-14(16)22)18-13-8-15(23)17(26-2)7-11(13)5-12-9-21-20(24)19(12)18/h3-8,22-23H,9H2,1-2H3,(H,21,24) XMWQLKFMFCEWGA-UHFFFAOYSA-N COc1cc2cc3CN=C(c3c(c2cc1O)c1ccc(c(c1)OC)O)O NPC52550 Quercetin 3-O-3-O-Methyl-Alpha-L-Rhamnopyranoside 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL1642198 51003567 462.12 -4.442 1.603 1.643 11.0 6.0 179.28 4.0 4.0 InChI=1S/C22H22O11/c1-8-16(27)20(30-2)18(29)22(31-8)33-21-17(28)15-13(26)6-10(23)7-14(15)32-19(21)9-3-4-11(24)12(25)5-9/h3-8,16,18,20,22-27,29H,1-2H3/t8-,16-,18+,20+,22-/m0/s1 PHLWGURBVPVMAB-FDTPGTFWSA-N CO[C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC52634 PGGDNFLHYMDIRS-QYWQWFLASA-N n.a. CHEMBL499564 10602877 556.3 -3.724 2.415 3.717 8.0 3.0 134.27 7.0 5.0 InChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1 PGGDNFLHYMDIRS-QYWQWFLASA-N CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]([C@@]5(C)C(=O)O)OC(=O)C)[C@H]4C[C@@H]([C@@]23C)O)OC1=O)C NPC52764 Letrozole 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile CHEMBL1444 3902 285.1 -4.902 2.066 2.429 5.0 0.0 78.29 3.0 3.0 InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H HPJKCIUCZWXJDR-UHFFFAOYSA-N N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N NPC53069 Berberine n.a. CHEMBL295124 2353 336.12 -6.311 3.482 4.309 5.0 0.0 40.8 2.0 5.0 InChI=1S/C20H18NO4/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/h3-4,7-10H,5-6,11H2,1-2H3/q+1 YBHILYKTIRIUTE-UHFFFAOYSA-N COc1ccc2cc3-c4cc5c(cc4CC[n+]3cc2c1OC)OCO5 NPC5310 3'-O-Demethylactigenin (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one CHEMBL366800 384870 358.14 -3.549 2.879 2.73 6.0 2.0 85.22 6.0 3.0 InChI=1S/C20H22O6/c1-24-18-6-4-12(10-19(18)25-2)7-14-11-26-20(23)15(14)8-13-3-5-16(21)17(22)9-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 FTDOXLKYCKOSHA-LSDHHAIUSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)O)O NPC53109 Rapanone 2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione CHEMBL462801 100659 322.21 -3.578 3.816 5.965 4.0 4.0 80.92 11.0 1.0 InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3/p-1 AMKNOBHCKRZHIO-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)[O-])O NPC5311 Desglucouzarin 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL449767 15558779 536.3 -3.529 2.495 2.48 9.0 6.0 152.98 4.0 6.0 InChI=1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17-,18+,19-,20+,21+,23+,24-,25+,26+,27-,28+,29-/m0/s1 CMHWMOGWFZWDMR-UEVATAMWSA-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@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC53146 (-)-3-Demethyldemecolcine (7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one CHEMBL498123 14413737 357.16 -3.345 1.904 2.598 6.0 1.0 77.35 3.0 3.0 InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-16(23)19(25-3)20(26-4)18(11)12-6-8-17(24-2)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m0/s1 XUCTUYPXJOLWKI-AWEZNQCLSA-N CN[C@H]1CCc2cc(c(c(c2-c2ccc(c(=O)cc12)OC)OC)OC)O NPC5324 Benzylsulfanylmethylbenzene benzylsulfanylmethylbenzene CHEMBL1369381 10867 214.08 -4.151 3.78 3.894 0.0 0.0 0.0 4.0 2.0 InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 LUFPJJNWMYZRQE-UHFFFAOYSA-N c1ccc(cc1)CSCc1ccccc1 NPC53276 Chonemorphine (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-amine CHEMBL498645 165208 346.33 -3.847 4.585 5.384 2.0 2.0 29.26 2.0 4.0 InChI=1S/C23H42N2/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/h15-21H,6-14,24H2,1-5H3/p+2/t15-,16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 MJGLREGOLPEPID-GHKGYAFRSA-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)[NH3+])[NH+](C)C NPC53449 (2R)-2-Amino-3-Methylselanylpropanoic Acid (2R)-2-amino-3-methylselanylpropanoic acid CHEMBL62382 147004;45266674 182.98 -1.514 -0.531 -2.437 3.0 3.0 63.32 3.0 0.0 InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 XDSSPSLGNGIIHP-VKHMYHEASA-N C[Se]C[C@@H](C(=O)O)N NPC53463 Glyceryl Monostearate 2,3-dihydroxypropyl octadecanoate CHEMBL255696 24699 358.31 -4.526 4.016 6.765 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 VBICKXHEKHSIBG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O NPC5374 N-Phenylethylcrinasiadine 5-(2-phenylethyl)-[1,3]dioxolo[4,5-j]phenanthridin-6-one CHEMBL2208199 71452576 343.12 -6.989 4.031 4.896 4.0 0.0 40.46 3.0 5.0 InChI=1S/C22H17NO3/c24-22-18-13-21-20(25-14-26-21)12-17(18)16-8-4-5-9-19(16)23(22)11-10-15-6-2-1-3-7-15/h1-9,12-13H,10-11,14H2 IYJJHCQITZCPLK-UHFFFAOYSA-N O=c1n(CCc2ccccc2)c2ccccc2c2c1cc1OCOc1c2 NPC53868 BJDCWCLMFKKGEE-ISOSDAIHSA-N n.a. CHEMBL307261 3000518 284.16 -4.286 2.968 2.999 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-/m1/s1 BJDCWCLMFKKGEE-ISOSDAIHSA-N O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC53986 Glyasperin C 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol CHEMBL1630857 480859 356.16 -3.163 3.655 4.912 5.0 3.0 79.15 4.0 3.0 InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1 RCZMWVKBVFOCEE-ZDUSSCGKSA-N CC(=CCc1c(cc2c(C[C@@H](CO2)c2ccc(cc2O)O)c1OC)O)C NPC54123 Androstenedone (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione CHEMBL1078534 13472 284.18 -3.868 3.085 3.088 2.0 0.0 34.14 0.0 4.0 InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 LUJVUUWNAPIQQI-QAGGRKNESA-N C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21 NPC5413 Gamolenic Acid (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid CHEMBL464982 5280933 278.22 -3.127 3.095 3.082 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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- VZCCETWTMQHEPK-QNEBEIHSSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O NPC54179 Helioxanthin 10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one CHEMBL436474 177023 348.06 -6.349 3.3 4.404 6.0 0.0 63.22 1.0 6.0 InChI=1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2 JUBRYHUFFFYTGR-UHFFFAOYSA-N c1cc2c(cc1c1c3COC(=O)c3cc3ccc4c(c13)OCO4)OCO2 NPC5419 (E/Z)-Rosmarinic Acid (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid CHEMBL2111558 65035 360.08 -2.432 1.65 1.775 8.0 5.0 144.52 7.0 2.0 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/t16-/m1/s1 DOUMFZQKYFQNTF-MRXNPFEDSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O NPC54320 Inosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one CHEMBL1556 6021 268.08 -1.216 -1.13 -1.614 9.0 4.0 133.49 2.0 3.0 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O NPC54321 (+)-Yangambin (3S,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan CHEMBL454592 443028 446.19 -3.876 3.153 2.858 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-RZTYQLBFSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@H]2CO[C@H](c3cc(c(c(c3)OC)OC)OC)[C@H]2CO1 NPC54379 14-(S)-2-Hydroxyl-3,9,10-Trimethoxytetrahyrdooxyprotoberberine (13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol CHEMBL2334891 440229 341.16 -2.067 2.933 2.342 5.0 1.0 51.16 3.0 4.0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)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/t16-/m0/s1 KDFKJOFJHSVROC-INIZCTEOSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC NPC54394 Tamarixetin 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one CHEMBL226034 5281699 316.06 -3.74 2.308 2.553 7.0 4.0 120.36 2.0 3.0 InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 FPLMIPQZHHQWHN-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O NPC54647 Grandiflorone 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione CHEMBL3810189 3014646 314.15 -3.032 0.278 2.523 4.0 0.0 68.28 4.0 2.0 InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3 KUWGTESSHWPSOB-UHFFFAOYSA-N O=C(C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)CCc1ccccc1 NPC54830 Kumanon G 8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one CHEMBL444942 5281667 692.23 -3.397 3.384 6.782 11.0 8.0 209.12 7.0 6.0 InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1 APPXYONGBIXGRO-AIQWNVMPSA-N CC(=CCc1c(=O)c2c(cc(c([C@H]3C=C(C)C[C@@H](c4ccc(cc4O)O)[C@@H]3C(=O)c3ccc(cc3O)O)c2oc1c1ccc(cc1O)O)O)O)C NPC55068 Sphingosine (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol CHEMBL67166 5280335 299.28 -4.193 3.668 4.424 3.0 4.0 66.48 15.0 0.0 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 WWUZIQQURGPMPG-KRWOKUGFSA-N CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O NPC55412 Retinol (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol CHEMBL986 445354 286.23 -4.7 3.647 3.746 1.0 1.0 20.23 5.0 1.0 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ FPIPGXGPPPQFEQ-OVSJKPMPSA-N C/C(=C\C=C\C(=C\CO)\C)/C=C/C1=C(C)CCCC1(C)C NPC55422 GEZHEQNLKAOMCA-XKZIYDEJSA-N n.a. CHEMBL1477081 5353639 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-XKZIYDEJSA-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 NPC55462 Hookerianamide J N-[(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide CHEMBL496487 25016666 442.36 -4.84 4.637 4.949 4.0 2.0 52.57 5.0 4.0 InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1 UBWMSSICUOCSHT-BJHCZKLTSA-N CC(=CC(=N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@H]4[C@@H]3CC[C@H]2[C@H]1O)[C@H](C)N(C)C)O)C NPC55503 Phyllostachysin D n.a. CHEMBL562426 16081682 348.19 -3.369 1.443 2.225 5.0 2.0 91.67 0.0 4.0 InChI=1S/C20H28O5/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/h10-13,15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,17-,19-,20-/m1/s1 MUBYXQHOQJVLBR-ZWLTYPOYSA-N C=C1[C@@H]2[C@H](C(=O)[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4C[C@H]([C@@]3(C1=O)[C@@H]2O)O)O NPC55621 GKMMNQCWGZRQTN-XVRWHRFDSA-N n.a. n.a. 122186568 544.27 -4.401 0.458 2.084 9.0 3.0 142.89 5.0 6.0 InChI=1S/C30H40O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h6-7,19-20,22-23,34-36H,8-15H2,1-5H3/t19-,20+,22+,23+,25-,26-,27+,28+,29+,30+/m0/s1 GKMMNQCWGZRQTN-XVRWHRFDSA-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@]12COC(=O)C)O4)O)O)O NPC55832 Angustone A 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL3808919 15664151 422.17 -2.833 2.844 6.337 6.0 4.0 111.13 5.0 3.0 InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 KKFAKKIIFUFASS-UHFFFAOYSA-N CC(=CCc1c(ccc(c2coc3cc(c(CC=C(C)C)c(c3c2=O)O)O)c1O)O)C NPC56271 Gefitinib N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine CHEMBL939 123631 446.15 -4.477 3.465 3.822 7.0 1.0 71.97 7.0 4.0 InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) XGALLCVXEZPNRQ-UHFFFAOYSA-N COc1cc2c(cc1OCCCN1CCOCC1)c(ncn2)Nc1ccc(c(c1)Cl)F NPC56358 Norcaesalpinin A [(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL464365 11015267 418.2 -4.772 2.572 2.944 7.0 1.0 103.04 4.0 4.0 InChI=1S/C23H30O7/c1-12(24)29-18-11-21(3,4)23(27)8-6-14-16(22(23,5)20(18)30-13(2)25)10-17-15(19(14)26)7-9-28-17/h7,9,14,16,18,20,27H,6,8,10-11H2,1-5H3/t14-,16+,18+,20+,22+,23-/m1/s1 SOBRISMVUYEESV-XCTTXMKUSA-N CC(=O)O[C@H]1CC(C)(C)[C@@]2(CC[C@@H]3[C@H](Cc4c(cco4)C3=O)[C@@]2(C)[C@H]1OC(=O)C)O NPC56413 Sculponeatin N n.a. CHEMBL2022475 49870969 332.2 -4.469 2.91 3.018 4.0 1.0 63.6 1.0 4.0 InChI=1S/C20H28O4/c1-12-13-5-6-14-19(8-4-7-18(2,3)15(19)10-21)11-24-17(23)20(14,9-13)16(12)22/h13-15,21H,1,4-11H2,2-3H3/t13-,14+,15-,19-,20+/m1/s1 CRJKTSIXXJOHPU-PULXTJHUSA-N C=C1[C@@H]2CC[C@H]3[C@@]4(CCCC(C)(C)[C@H]4CO)COC(=O)[C@]3(C2)C1=O NPC56593 Pseudoguaianolide (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one CHEMBL1165514 10399864 250.16 -2.368 2.81 2.614 3.0 1.0 46.53 0.0 3.0 InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,15+/m1/s1 BOPADYWRUULRBD-MBICNOSFSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)[C@@H](O)CC[C@H]1[C@@H](C2)C NPC56656 Longikaurin C n.a. CHEMBL519320 44586034 390.2 -3.881 1.778 1.689 6.0 2.0 93.06 3.0 6.0 InChI=1S/C22H30O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-16,18,25-26H,1,4-11H2,2-3H3/t14-,15+,16-,18+,19+,20-,21+,22+/m1/s1 HSMCZGYOVWATPU-AQXMTESMSA-N C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@@](C)(COC(=O)C)[C@H]5[C@@H]([C@]([C@]3(C2)C1=O)(O)OC4)O NPC56786 Podoverine A 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one CHEMBL3334619 13911680 384.12 -3.911 2.894 4.177 7.0 4.0 120.36 4.0 3.0 InChI=1S/C21H20O7/c1-10(2)4-5-12-13(6-7-14(23)18(12)25)20-21(27-3)19(26)17-15(24)8-11(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3 MGFXFQXRHGAKQN-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1CC=C(C)C)O)O NPC56856 2-[(Methylthiomethyl)Dithio]Pyridine-N-Oxide 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium CHEMBL559906 45267926 218.98 -2.641 1.943 1.129 2.0 0.0 26.94 4.0 1.0 InChI=1S/C7H9NOS3/c1-10-6-11-12-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3 MUHWXZGNCHKLDY-UHFFFAOYSA-N CSCSSc1ccccn1=O NPC57279 T-Zeatin (E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol CHEMBL525239 449093 219.11 -2.431 0.409 0.272 6.0 3.0 89.95 3.0 2.0 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ UZKQTCBAMSWPJD-FARCUNLSSA-N C/C(=C\CNc1c2-c(ncn2)[nH]cn1)/CO NPC57565 Dalfampridine pyridin-4-amine CHEMBL284348 1727 94.05 -0.826 -1.089 -2.397 2.0 2.0 39.64 0.0 1.0 InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7) NUKYPUAOHBNCPY-UHFFFAOYSA-N N=c1cc[nH]cc1 NPC57601 7-Hydroxyflavone 7-hydroxy-2-phenylchromen-4-one CHEMBL276915 5281894 238.06 -3.66 2.997 3.612 3.0 1.0 50.44 1.0 3.0 InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H MQGPSCMMNJKMHQ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(cc2=O)c1ccccc1 NPC58373 Gnf-Pf-2580 7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione CHEMBL600127 174864 284.07 -4.281 2.398 2.541 5.0 1.0 72.83 2.0 3.0 InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3 BMYGDZTYQFCHKI-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1OC)O NPC58382 Vitecetin 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one CHEMBL3339151 21676154 360.08 -3.859 2.584 2.972 8.0 3.0 118.59 4.0 3.0 InChI=1S/C18H16O8/c1-23-9-6-10(19)14-12(7-9)26-17(18(25-3)16(14)22)8-4-11(20)15(21)13(5-8)24-2/h4-7,19-21H,1-3H3 LVDBEFRVSYPLRQ-UHFFFAOYSA-N COc1cc(c2c(c1)oc(c1cc(c(c(c1)OC)O)O)c(c2=O)OC)O NPC58427 4-[(Z)-2-(3,5-Dihydroxyphenyl)Ethenyl]Benzene-1,2-Diol 4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol CHEMBL1603409 6603962 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/b2-1- CDRPUGZCRXZLFL-UPHRSURJSA-N Oc1cc(/C=C\c2ccc(c(c2)O)O)cc(c1)O NPC58752 12-Methoxycarnosic Acid (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid CHEMBL1096627 9974918 346.21 -3.985 4.124 4.599 4.0 2.0 66.76 3.0 3.0 InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1 QQNSARJGBPMQDI-YCRPNKLZSA-N COc1c(O)c2c(cc1C(C)C)CC[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O NPC58963 OCYNSEMFIBWAME-UHFFFAOYSA-N n.a. n.a. 102477417 484.19 -5.823 3.92 5.769 6.0 4.0 99.38 6.0 5.0 InChI=1S/C30H28O6/c1-35-26-15-22(33)14-19(7-6-17-4-3-5-20(31)12-17)28(26)30-24-10-8-18-13-21(32)9-11-23(18)29(24)25(34)16-27(30)36-2/h3-5,9,11-16,31-34H,6-8,10H2,1-2H3 OCYNSEMFIBWAME-UHFFFAOYSA-N COc1cc(cc(CCc2cccc(c2)O)c1c1c2CCc3cc(ccc3-c2c(cc1OC)O)O)O NPC59035 Menthofuran 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran CHEMBL1522900 329983 150.1 -3.702 3.722 3.646 1.0 0.0 13.14 0.0 2.0 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 YGWKXXYGDYYFJU-UHFFFAOYSA-N CC1CCc2c(C)coc2C1 NPC59045 NYMGNSNKLVNMIA-UHFFFAOYSA-N n.a. n.a. 3748 179.11 -0.822 0.631 0.27 4.0 2.0 54.02 4.0 1.0 InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) NYMGNSNKLVNMIA-UHFFFAOYSA-N CC(C)NNC(=O)c1ccncc1 NPC59170 Phyllostachysin F n.a. CHEMBL1163642 16081680 334.21 -3.346 2.43 2.056 4.0 3.0 77.76 0.0 4.0 InChI=1S/C20H30O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)13(19)9-14(22)20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,17+,19+,20+/m0/s1 JHBXJYSJVIFEFY-FPARTEGVSA-N C=C1[C@@H]2C[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 NPC59210 WGNIVAMNAWBYRO-UHFFFAOYSA-N n.a. n.a. 480802 406.18 -2.828 3.34 6.704 5.0 3.0 90.9 5.0 3.0 InChI=1S/C25H26O5/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/h5-6,8,10-13,26-27,29H,7,9H2,1-4H3 WGNIVAMNAWBYRO-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1cc(=O)c2c(cc(c(CC=C(C)C)c2O)O)o1)C NPC59288 Elaeodendroside W (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-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-carbaldehyde CHEMBL509894 42636955 728.33 -2.52 -0.191 -0.56 16.0 10.0 269.43 7.0 7.0 InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1 XPFIWTDYADXSKF-PCUDRXQQSA-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]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@@H]([C@@H]1O)O)O NPC59488 KLQOLSXBHGJGJD-JCXMIBBCSA-N n.a. n.a. n.a. 634.28 -4.756 2.321 3.303 10.0 1.0 150.34 9.0 8.0 InChI=1S/C36H42O10/c1-14(12-37)7-25(38)45-13-35(43)22-10-21(22)33(4)23(35)11-19-15(2)32(42)46-36(19)24(33)9-18-17-8-20(17)34(5)27(18)28(36)26(29(39)30(34)40)16(3)31(41)44-6/h7,17,20-24,28,30,37,40,43H,8-13H2,1-6H3/b14-7+,26-16-/t17-,20-,21-,22+,23-,24+,28+,30+,33+,34+,35+,36+/m1/s1 KLQOLSXBHGJGJD-JCXMIBBCSA-N 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)/CO NPC59551 1,5-Dihydroxyxanthen-9-One 1,5-dihydroxyxanthen-9-one CHEMBL185686 5480299 228.04 -3.409 2.538 2.878 4.0 2.0 70.67 0.0 3.0 InChI=1S/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,14-15H APIPFXZYOMIJQG-UHFFFAOYSA-N Oc1cccc2c1oc1cccc(c1c2=O)O NPC59650 Glycinebetaine 2-(trimethylazaniumyl)acetate CHEMBL1182 247 426.28 -4.656 4.969 6.117 4.0 1.0 63.6 10.0 2.0 InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N C[N+](C)(C)CC(=O)[O-] NPC5968 NKGGYWQZHFAHRK-UHFFFAOYSA-N n.a. n.a. 97313 208.05 -5.1 2.813 3.005 2.0 0.0 34.14 0.0 3.0 InChI=1S/C14H8O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8H NKGGYWQZHFAHRK-UHFFFAOYSA-N c1ccc2c(c1)ccc1C=CC(=O)C(=O)c21 NPC5989 Phorbol Myristate Acetate n.a. CHEMBL279115 27924 386.21 -3.558 4.132 6.735 5.0 2.0 83.83 5.0 3.0 InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 PHEDXBVPIONUQT-RGYGYFBISA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO NPC60220 RTVAFWMIPOUAKD-UHFFFAOYSA-N n.a. n.a. 181637 302.12 -3.843 3.164 2.993 5.0 2.0 68.15 3.0 3.0 InChI=1S/C17H18O5/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/h6-8,18-19H,4-5H2,1-3H3 RTVAFWMIPOUAKD-UHFFFAOYSA-N COc1cc2-c3c(CCc2cc1O)cc(c(c3OC)OC)O NPC60295 AVICOTFUCGWABJ-UIOOFZCWSA-N n.a. CHEMBL443331 44559018 706.43 -5.134 4.83 5.831 11.0 1.0 151.73 20.0 3.0 InChI=1S/C34H32N2O5/c1-36-12-10-21-16-29-30-18-24(21)26(36)14-20-5-8-27(37)28(15-20)39-23-6-3-19(4-7-23)13-25-32-22(9-11-35-25)17-31(38-2)33(40-29)34(32)41-30/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 AVICOTFUCGWABJ-UIOOFZCWSA-N COc1cc2CCN[C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C NPC60538 4-[(6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl)Methyl]Phenol 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol CHEMBL510363 317405 145.05 -2.399 1.301 1.535 2.0 1.0 32.86 0.0 2.0 InChI=1S/C18H21NO3/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/h3-6,10-11,16,19-20H,7-9H2,1-2H3 NKBBUUNAVOMVER-UHFFFAOYSA-N COc1cc2CCNC(Cc3ccc(cc3)O)c2cc1OC NPC60553 1H-Quinolin-2-One 1H-quinolin-2-one CHEMBL186422 6038 204.19 -5.287 4.542 4.95 0.0 0.0 0.0 0.0 2.0 InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) LISFMEBWQUVKPJ-UHFFFAOYSA-N Oc1ccc2c(n1)cccc2 NPC60672 Canavanine (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate CHEMBL443732 46224610;439202 86.04 0.373 0.783 0.759 2.0 1.0 37.3 1.0 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)/t3-/m0/s1 FSBIGDSBMBYOPN-VKHMYHEASA-N C(CONC(=N)N)[C@@H](C(=O)O)N NPC60947 Xerophilusine I n.a. CHEMBL251919 23626808 362.17 -2.62 0.558 0.475 6.0 3.0 111.9 1.0 4.0 InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-11,13-14,16-17,22,25-26H,1,4-7H2,2-3H3/t10-,11-,13-,14+,16+,17-,19+,20-/m0/s1 CRZJSWRUECBJFZ-KLWBOKAJSA-N C=C1[C@@H]2C[C@@H]([C@H]3[C@@]4(CCCC(C)(C)[C@H]4C(=O)[C@@H]([C@@]3(C1=O)[C@@H]2O)O)C=O)O NPC60962 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One (1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one CHEMBL482607 10904292 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-FQXJPFFWSA-N COc1cc(/C=C/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC61 Rosmarinic Acid (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid CHEMBL324842 5281792 360.08 -2.432 1.65 1.775 8.0 5.0 144.52 7.0 2.0 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N c1cc(c(cc1/C=C/C(=O)O[C@H](Cc1ccc(c(c1)O)O)C(=O)O)O)O NPC6108 Strebloside (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-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 CHEMBL449686 21123718 578.31 -3.537 1.836 1.978 10.0 4.0 148.05 6.0 6.0 InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19+,20-,21+,22-,24+,25+,26-,27+,28-,29+,30+,31+/m1/s1 BGGIZHKHJBQRTI-HJKWRMQUSA-N CO[C@H]1[C@H](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)O[C@@H]([C@@H]([C@@H]1OC)O)C NPC61142 ALIDLIQYGLJLJE-CMMMEIDRSA-N n.a. n.a. 10887328 812.36 -2.756 2.193 2.001 15.0 4.0 192.41 8.0 11.0 InChI=1S/C44H52N4O11/c1-7-41-16-20(37(53)57-5)33-43(9-11-47(39(41)43)18-26(50)35(41)51)22-13-19-27(15-24(22)45-33)59-32-29(19)48-12-10-44-23-14-25(49)30(55-3)31(56-4)28(23)46-34(44)21(38(54)58-6)17-42(8-2,36(32)52)40(44)48/h13-15,26,29,32,35-36,39-40,45-46,49-52H,7-12,16-18H2,1-6H3/t26-,29+,32-,35+,36+,39-,40-,41+,42+,43-,44-/m0/s1 ALIDLIQYGLJLJE-CMMMEIDRSA-N CC[C@@]12CC(=C3[C@]4(CCN(C[C@@H]([C@H]1O)O)[C@@H]24)c1cc2c(cc1N3)O[C@H]1[C@@H]2N2CC[C@]34c5cc(c(c(c5NC3=C(C[C@](CC)([C@@H]1O)[C@H]24)C(=O)OC)OC)OC)O)C(=O)OC NPC61152 1,3,6-Tri-O-Galloyl-Beta-D-Glucose [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL389895 452707 636.1 -2.368 0.434 1.131 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/t17-,21-,22-,23+,27+/m1/s1 RNKMOGIPOMVCHO-SJMVAQJGSA-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)OC(=O)c1cc(O)c(c(c1)O)O NPC61198 Guanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one CHEMBL375655 6802 283.09 -1.292 -1.913 -2.228 10.0 6.0 160.24 2.0 3.0 InChI=1S/C10H13N5O5/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)/t3-,5-,6-,9-/m1/s1 NYHBQMYGNKIUIF-UUOKFMHZSA-N C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)O NPC61284 Shikonofuran D [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate CHEMBL1946216 5321289 344.16 -3.675 4.01 5.203 5.0 2.0 79.9 7.0 2.0 InChI=1S/C20H24O5/c1-12(2)5-8-18(25-20(23)13(3)4)14-9-19(24-11-14)16-10-15(21)6-7-17(16)22/h5-7,9-11,13,18,21-22H,8H2,1-4H3 CXGBJXJKCPQSQI-UHFFFAOYSA-N CC(=CCC(c1cc(c2cc(ccc2O)O)oc1)OC(=O)C(C)C)C NPC61350 Cassiarin A n.a. CHEMBL596396 n.a. 213.08 -2.976 2.036 2.468 3.0 1.0 46.0 0.0 3.0 InChI=1S/C13H11NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3-6,15H,1-2H3 PEFIRMBVFBVVGZ-UHFFFAOYSA-N CC1=Cc2c3c(O1)cc(O)cc3cc(n2)C NPC61435 OSVOWNIXMSYPLB-FQEVSTJZSA-N n.a. CHEMBL228078 6610322 348.11 -3.972 2.181 2.796 6.0 2.0 84.06 1.0 5.0 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 OSVOWNIXMSYPLB-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1Cc3c(n1c2=O)cc1c(n3)cccc1 NPC61473 Alpha-Tocoquinone 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione CHEMBL1223852 2734086 446.38 -4.927 6.392 8.618 3.0 3.0 60.69 14.0 1.0 InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 LTVDFSLWFKLJDQ-IEOSBIPESA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C NPC61477 Catechin 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL206452 1203 290.08 -2.99 1.618 1.142 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 PFTAWBLQPZVEMU-UHFFFAOYSA-N c1cc(c(cc1C1C(Cc2c(cc(cc2O1)O)O)O)O)O NPC61546 3,5,7-Trimethoxyflavone 3,5,7-trimethoxy-2-phenylchromen-4-one CHEMBL75772 117900 312.1 -4.755 3.248 3.597 5.0 0.0 57.9 4.0 3.0 InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3 CBTHKWVPSIGKMI-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1 NPC61590 Nanafrocin 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid CHEMBL2106789 442757 302.08 -3.31 0.719 1.892 6.0 4.0 111.13 2.0 3.0 InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1 ZCJHPTKRISJQTN-JGVFFNPUSA-N C[C@H]1C2=C(C[C@H](CC(=O)O)O1)C(=O)c1cccc(c1C2=O)O NPC61620 Demethylbellidifolin 1,3,5,8-tetrahydroxyxanthen-9-one CHEMBL184574 5281626 260.03 -3.553 2.06 2.028 6.0 4.0 111.13 0.0 3.0 InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H MPXAWSABMVLIBU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O NPC61779 P-Anisic Acid 4-methoxybenzoic acid CHEMBL21932 7478 152.05 -2.324 2.309 2.047 3.0 1.0 46.53 2.0 1.0 InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) ZEYHEAKUIGZSGI-UHFFFAOYSA-N COc1ccc(cc1)C(=O)O NPC61885 Broussonin C 4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol CHEMBL468906 442289 312.17 -3.33 3.994 4.961 3.0 3.0 60.69 6.0 2.0 InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3 CMOZGCJOTGLPKO-UHFFFAOYSA-N CC(=CCc1cc(CCCc2ccc(cc2O)O)ccc1O)C NPC61891 QKMXESBAFIKRAD-MGAVNPOISA-N n.a. CHEMBL2376816 73351913 602.22 -4.01 2.601 3.839 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-MGAVNPOISA-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@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 NPC61944 Terephthalic Acid terephthalic acid CHEMBL1374420 7489;4356128;22416364 166.03 -2.725 3.887 1.89 4.0 2.0 74.6 2.0 1.0 InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) KKEYFWRCBNTPAC-UHFFFAOYSA-N OC(=O)c1ccc(cc1)C(=O)O NPC62101 Aegeline (E)-N-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide CHEMBL1909875 10108651 297.14 -3.598 2.577 2.345 4.0 2.0 58.56 7.0 2.0 InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+/t17-/m0/s1 QRFDENJATPJOKG-CRVDFBCUSA-N COc1ccc(cc1)[C@H](CN=C(/C=C/c1ccccc1)O)O NPC62444 Gaudichaudione H n.a. CHEMBL2013058 57345562 494.23 -4.278 3.761 6.355 7.0 2.0 102.29 5.0 6.0 InChI=1S/C29H34O7/c1-15(2)8-9-17-19(30)12-20(31)22-23(32)18-13-27(34-7)14-21-26(5,6)36-28(25(27)33,11-10-16(3)4)29(18,21)35-24(17)22/h8,10,12-13,21,30-31H,9,11,14H2,1-7H3/t21-,27-,28-,29+/m0/s1 NROYLORRLOZTAW-POBVQFHHSA-N CO[C@@]12C=C3C(=O)c4c(O)cc(c(c4O[C@]43[C@@H](C1)C(O[C@]4(C2=O)CC=C(C)C)(C)C)CC=C(C)C)O NPC62608 YTYRPIHQJLEEEG-DTRRUJLXSA-N n.a. n.a. 10437463 546.24 -4.584 2.222 3.573 7.0 2.0 110.13 4.0 5.0 InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1 YTYRPIHQJLEEEG-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)Cl)O)O)OC(=O)C NPC62640 Pongapin 2-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-one CHEMBL577397 3083586 336.06 -5.491 3.17 3.996 6.0 0.0 71.04 2.0 5.0 InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3 IGFBIJDAWSAJIF-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc1c2cco1)c1ccc2c(c1)OCO2 NPC62765 Benzoic Acid hydron;benzoate CHEMBL541 20144841;243 122.04 -1.817 1.362 1.957 2.0 1.0 37.3 1.0 1.0 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)c1ccccc1 NPC62792 Rediocide A n.a. CHEMBL454246 44575544 794.39 -4.2 3.823 4.988 13.0 5.0 193.97 6.0 10.0 InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10+,15-11+/t23-,24-,25+,26+,28-,29-,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44?/m0/s1 ZAVYYYQORHVVFN-BDGVIKSFSA-N OC[C@]12O[C@H]1[C@@H]1[C@]34[C@H]5[C@@]([C@@H]2O)(O)[C@@H](OC(=O)/C=C/C=C/[C@@H]([C@@H]2[C@H]([C@@H](C[C@@]([C@]6([C@@H]1OC(O3)(O[C@H]6[C@H]4C)c1ccccc1)O)(C)O)CC2)C)OC(=O)CC(C)C)[C@H](C5)C NPC62800 Debromoaplysiatoxin n.a. CHEMBL2148106 5352033 592.32 -4.823 3.756 4.358 10.0 3.0 140.98 7.0 4.0 InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26-,29+,31-,32-/m0/s1 REAZZDPREXHWNV-HJUJCDCNSA-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@@H](C)[C@@](CC(=O)O[C@H](CC(=O)O2)[C@@H](C)O)(O)O3)O1 NPC62840 Morusin 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one CHEMBL464006 5281671 420.16 -2.713 4.02 5.973 6.0 3.0 100.13 3.0 4.0 InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3 XFFOMNJIDRDDLQ-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C NPC62927 Cytidine 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one CHEMBL95606 6175 243.09 -0.396 -1.993 -2.479 8.0 5.0 131.56 2.0 2.0 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N c1cn([C@H]2[C@@H]([C@@H]([C@@H](CO)O2)O)O)c(nc1=N)O NPC63047 Isosungucine n.a. CHEMBL524656 5471853 634.33 -4.735 4.219 4.58 6.0 0.0 47.1 1.0 12.0 InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3/b23-3-,24-4-/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 YUHHQTGJEOQYDV-RARADXCZSA-N C/C=C\1/CN2CC[C@@]34c5ccccc5N5[C@H]4[C@@H](C=C([C@H]4C[C@@]67c8ccccc8N8C(=O)CC=C([C@H]9C[C@@H]6N4C/C/9=C/C)[C@@H]78)C5=O)[C@H]1C[C@H]23 NPC63187 8-Prenylquercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL193059 9799499 370.11 -3.338 2.274 4.179 7.0 5.0 131.36 3.0 3.0 InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15(24)16-17(25)18(26)19(27-20(11)16)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3 ZHTTWVRMGWQEOH-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O)C NPC63338 Pyridoxamine 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol CHEMBL593019 1052;11205997 168.09 0.562 -0.796 -0.56 4.0 4.0 79.37 2.0 1.0 InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 NHZMQXZHNVQTQA-UHFFFAOYSA-N Cc1c(c(CN)c(cn1)CO)O NPC63368 Ginsenoside Rb2 (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,5S)-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 CHEMBL449303 6917976 1078.59 -2.809 2.636 2.066 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-GZPRDHCNSA-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 NPC63370 Nicardipine Hydrochloride 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydron;chloride CHEMBL1200326 49853450;41114 479.21 -4.571 3.821 3.381 9.0 0.0 111.34 11.0 3.0 InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H AIKVCUNQWYTVTO-UHFFFAOYSA-N CC1=C(C(c2cccc(c2)N(=O)=O)C(=C(C)N1)C(=O)OCCN(C)Cc1ccccc1)C(=O)OC.Cl NPC63545 Norharmane 9H-pyrido[3,4-b]indole CHEMBL275224 64961 168.07 -2.591 2.484 2.481 2.0 1.0 28.68 0.0 3.0 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H AIFRHYZBTHREPW-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1c2ccnc1 NPC63646 Obaberine n.a. CHEMBL464525 100231 622.3 -6.033 4.048 6.339 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/t29-,30+/m1/s1 FBCXFKWMGIWMJQ-IHLOFXLRSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)C NPC6377 Momordin I (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-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-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL1608255 44202126 764.43 -3.676 3.145 4.124 13.0 7.0 212.67 6.0 7.0 InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22-,23-,24+,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1 HWYBGIDROCYPOE-UDXSKONJSA-N OC(=O)[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)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O NPC63841 Effusanin B n.a. CHEMBL1641880 53323113 390.2 -4.148 1.869 2.261 6.0 2.0 93.06 2.0 6.0 InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22+/m1/s1 TZECSBJPAFKEQJ-KHLAQJFASA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)C NPC63893 GMRQFYUYWCNGIN-PEJFXWBPSA-N n.a. n.a. 5283741 416.33 -5.02 4.167 4.334 3.0 3.0 60.69 6.0 3.0 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/m1/s1 GMRQFYUYWCNGIN-PEJFXWBPSA-N C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](C[C@H](C3=C)O)O)/CCC[C@]12C NPC6434 (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-Dimethyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL209073 13308 286.19 -2.879 3.288 3.454 2.0 1.0 37.3 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/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 RSIHSRDYCUFFLA-DYKIIFRCSA-N C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H]([C@@]3(C)CC[C@H]21)O NPC64576 (4R,4As,7As,12Bs)-4A,9-Dihydroxy-3-Prop-2-Enyl-2,4,5,6,7A,13-Hexahydro-1H-4,12-Methanobenzofuro[3,2-E]Isoquinoline-7-One (4R,4aS,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL1482236 6321250 327.15 -2.433 0.968 1.816 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/t14-,17-,18+,19-/m1/s1 UZHSEJADLWPNLE-DQEVTTJGSA-N C=CCN1CC[C@]23c4c5ccc(c4O[C@@H]2C(=O)CC[C@]3([C@H]1C5)O)O NPC64715 3Beta-O-[Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucuronopyranosyl]Echinocystic Acid 28-O-Beta-D-Glucopyranosyl Ester (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-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-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL486881 24897816 972.49 -2.898 1.408 1.284 20.0 12.0 332.28 10.0 8.0 InChI=1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-35(59)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)65-41-37(33(57)32(56)36(66-41)38(60)61)67-39-34(58)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 XUABDGHVQGEIHV-VQLRXJPZSA-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)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 NPC64872 (4As,6As,6Br,8R,10S,12Ar)-8,10-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-Carboxylic Acid (4aS,6aS,6bR,8R,10S,12aR)-8,10-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-carboxylic acid CHEMBL1494479 9982268 472.36 -4.213 4.219 5.316 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)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 KLHSKTMVSOWVLD-PCPVNUTRSA-N CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5[C@@H](C[C@@]34C)O)O)C2C1)C(=O)O NPC64908 Lespecyrtin B2 (E)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL559972 25208602 322.12 -3.512 4.067 4.359 4.0 2.0 66.76 3.0 3.0 InChI=1S/C20H18O4/c1-20(2)12-11-16-18(23)10-8-15(19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+ YXOJEXDPGBEHQJ-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C=C2)O NPC65155 Momordicoside F2 n.a. CHEMBL245260 44445567 618.41 -4.45 3.907 4.714 8.0 5.0 128.84 7.0 6.0 InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30+,33-,34+,35+,36-/m1/s1 KJEYALWPYVKAPR-YBZIVOIYSA-N C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45[C@@H](CC[C@@H](C4(C)C)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](CO)O4)O)O)O)[C@@]3(CC[C@]12C)CO5 NPC65490 FEKQBPRIVQKBRM-KNBMTAEXSA-N n.a. CHEMBL442287 24863955 327.18 -2.122 1.646 2.457 4.0 1.0 41.93 3.0 4.0 InChI=1S/C20H25NO3/c1-13(2)11-21-9-8-20-7-6-15(22)10-17(20)24-19-16(23-3)5-4-14(12-21)18(19)20/h4-7,15,17,22H,1,8-12H2,2-3H3/t15-,17-,20-/m0/s1 FEKQBPRIVQKBRM-KNBMTAEXSA-N COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CCN(C2)CC(=C)C NPC65517 Hydroquinone benzene-1,4-diol CHEMBL537 785 110.04 -0.011 0.89 0.781 2.0 2.0 40.46 0.0 1.0 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Oc1ccc(cc1)O NPC65615 20Beta-Hydroxytingenone (6aS,6bS,8aS,11R,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione CHEMBL487800 44559597 436.26 -4.185 3.255 4.554 4.0 3.0 77.76 0.0 5.0 InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28-/m1/s1 LLINHWDEBZOLGN-CVDLMKFLSA-N CC1=C(C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)C[C@]3(C)CC[C@]12C)O)O NPC65855 (1R)-2-[(2R,6S)-6-[(2S)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanol (1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol CHEMBL122676 442646 339.22 -2.746 2.647 2.754 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-COPRSSIGSA-N O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O NPC65873 Ethylbenzene ethylbenzene CHEMBL371561 7500 106.08 -2.94 3.094 3.059 0.0 0.0 0.0 1.0 1.0 InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 YNQLUTRBYVCPMQ-UHFFFAOYSA-N CCc1ccccc1 NPC66110 Pseudolaric Acid B n.a. CHEMBL218534 6475943 432.18 -3.615 0.909 1.416 8.0 1.0 116.2 7.0 3.0 InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1 VDGOFNMYZYBUDT-YDRCMHEVSA-N COC(=O)C1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C NPC66177 Pentazocine n.a. CHEMBL560 441278 285.21 -4.051 3.815 4.734 2.0 1.0 23.47 2.0 3.0 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1 VOKSWYLNZZRQPF-GDIGMMSISA-N CC(=CCN1CC[C@]2(C)[C@@H](C)[C@H]1Cc1ccc(cc21)O)C NPC66193 Yuanhuaoate B n.a. CHEMBL2376823 73348816 620.23 -3.735 1.774 3.421 11.0 5.0 172.21 6.0 7.0 InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t19-,22-,23+,25+,26-,27-,29-,30-,31-,32+,33+,34?/m1/s1 VVQJQELTMRCJIO-UTJZZAJOSA-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@@](CO)([C@H]([C@H]3[C@H]1OC(c1ccccc1)(O2)O4)O)O)O)O)OC(=O)c1ccccc1 NPC66441 2,3-Dihydroamentoflavone 8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL220741 44420106 540.11 -5.81 2.888 5.646 10.0 6.0 177.89 3.0 6.0 InChI=1S/C30H20O10/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/h1-10,12,25,31-36H,11H2/t25-/m0/s1 JVBCTBWKMWXQQO-VWLOTQADSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC66655 Benzyl Alcohol phenylmethanol CHEMBL720 244 108.06 -0.668 1.114 1.128 1.0 1.0 20.23 1.0 1.0 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 WVDDGKGOMKODPV-UHFFFAOYSA-N c1ccc(cc1)CO NPC66678 3-Desmethylcolchicin N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide CHEMBL1081 299664 385.15 -3.593 1.453 0.975 7.0 2.0 94.09 5.0 3.0 InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 JRRUSQGIRBEMRN-HNNXBMFYSA-N COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)O)OC)N=C(O)C NPC66705 3-Benzoyl-7-Methoxychromen-2-One 3-benzoyl-7-methoxychromen-2-one CHEMBL1533108 342533 280.07 -4.447 2.871 2.992 4.0 0.0 56.51 3.0 3.0 InChI=1S/C17H12O4/c1-20-13-8-7-12-9-14(17(19)21-15(12)10-13)16(18)11-5-3-2-4-6-11/h2-10H,1H3 HYORIVUCOQKMOC-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c(c2)C(=O)c1ccccc1 NPC66775 Phenylisothiocyanate isothiocyanatobenzene CHEMBL309036 7673 135.01 -2.026 2.59 3.446 1.0 0.0 12.36 1.0 1.0 InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H QKFJKGMPGYROCL-UHFFFAOYSA-N c1ccc(cc1)N=C=S NPC66777 JDYVBLKLNUFKBD-UHFFFAOYSA-N n.a. CHEMBL312248 n.a. 317.12 -5.781 3.516 3.8 5.0 1.0 59.91 1.0 5.0 InChI=1S/C19H15N3O2/c1-24-11-6-7-14-16(10-11)21-18-17-13(8-9-22(18)19(14)23)12-4-2-3-5-15(12)20-17/h2-7,10,20H,8-9H2,1H3 JDYVBLKLNUFKBD-UHFFFAOYSA-N COc1ccc2c(c1)nc1-c3c(CCn1c2=O)c1ccccc1[nH]3 NPC66862 Sarcovagine C [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-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 CHEMBL504924 25033601 472.37 -4.537 4.769 4.64 5.0 2.0 67.43 7.0 4.0 InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1 JGVUURLOQKRQKQ-ZLTQYVKSSA-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]([C@@H]2OC(=O)C)N=C(/C(=C/C)/C)O)C NPC66894 Betulinic Acid 3Beta-Caffeate (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)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 CHEMBL1077309 6439576 618.39 -4.343 5.667 7.292 6.0 3.0 104.06 6.0 6.0 InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 MNUNUJQYFJZRHQ-VZLLCJDWSA-N O=C(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@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C/c1ccc(c(c1)O)O NPC66909 Oxycodone (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL656 5284603 315.15 -2.105 0.573 1.291 5.0 1.0 59.0 1.0 5.0 InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC NPC6709 Calycopterone n.a. CHEMBL34316 10100323 614.22 -4.477 3.385 5.164 10.0 1.0 111.14 7.0 7.0 InChI=1S/C35H34O10/c1-38-24-18-23(20-14-10-7-11-15-20)43-30-25(24)29-26(28(37)31(30)39-2)34(42-5)33(41-4)32(40-3)27(36)21-16-17-22(44-35(21,34)45-29)19-12-8-6-9-13-19/h6-16,22-24,37H,17-18H2,1-5H3/t22-,23-,24+,34+,35-/m1/s1 CRTQTCGLSVSTRI-ZXTJMZMPSA-N CO[C@H]1C[C@H](c2ccccc2)Oc2c1c1c(c(c2OC)O)[C@@]2(C(=C(C(=O)C3=CC[C@H](c4ccccc4)O[C@]23O1)OC)OC)OC NPC67197 GRONZIRZXPXRQT-UHFFFAOYSA-N n.a. CHEMBL188737 n.a. 460.15 -4.87 3.13 5.054 7.0 1.0 106.97 7.0 4.0 InChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28,31H,13-14H2,1-3H3/p-1 GRONZIRZXPXRQT-UHFFFAOYSA-N CC(C)(CC1=C(C(=O)c2ccccc2C1=O)O)COC(=O)c1cc(c2ccccc2c1[O-])OC NPC67246 Cephalomannine n.a. CHEMBL305522 6436208 831.35 -4.572 2.65 3.877 15.0 3.0 218.13 16.0 6.0 InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)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(29)3)42(45,6)7/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 DBXFAPJCZABTDR-WBYYIXQISA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)\C NPC67250 Naphthalene-1,4,5-Triol naphthalene-1,4,5-triol CHEMBL1331245 3083585 176.05 -2.805 2.302 2.289 3.0 3.0 60.69 0.0 2.0 InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H NHEVNUARLCWEED-UHFFFAOYSA-N Oc1ccc(c2c1cccc2O)O NPC67290 SYXKKJDQNXPUSI-IFEMBOOLSA-N n.a. CHEMBL442897 44575954 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-IFEMBOOLSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(COC(=O)C)[C@H]([C@]13O)O)C2=O)C4(C)C)C NPC67322 Agathisflavone 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL65320 5281599 538.09 -4.31 2.345 6.017 10.0 6.0 181.8 3.0 6.0 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H BACLASYRJRZXMY-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O NPC67654 Ebenfuran Ii 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-1-benzofuran-3-carbaldehyde CHEMBL491705 10266789 300.06 -4.001 2.963 3.616 6.0 3.0 100.13 3.0 3.0 InChI=1S/C16H12O6/c1-21-9-5-13(20)15-11(7-17)16(22-14(15)6-9)10-3-2-8(18)4-12(10)19/h2-7,18-20H,1H3 MYAHOBWCBIQQLV-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c2C=O)c1ccc(cc1O)O NPC67777 Fokienagarofuran D n.a. CHEMBL487597 11578600 760.29 -4.254 4.661 6.87 11.0 0.0 140.73 15.0 7.0 InChI=1S/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+,44-,45-/m1/s1 CZZSDKFRUYZLHU-DQSPPWPVSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C NPC67857 Hederasaponin B [(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-[(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-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 CHEMBL506880 21626480 1204.62 -3.319 2.192 2.702 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-BVLVEXITSA-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](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 NPC67917 Amphotericin B (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,30,31,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylate CHEMBL267345 91819969;5280965 923.49 -2.948 -0.514 -0.237 18.0 13.0 319.61 3.0 3.0 InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 APKFDSVGJQXUKY-INPOYWNPSA-N O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O NPC67978 Allocryptopine n.a. CHEMBL520043 98570 369.16 -4.098 2.832 2.911 6.0 0.0 57.23 2.0 4.0 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 HYBRYAPKQCZIAE-UHFFFAOYSA-N CN1CCc2cc3c(cc2C(=O)Cc2ccc(c(c2C1)OC)OC)OCO3 NPC68093 Smeathxanthone A 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one CHEMBL480158 11509473 396.16 -2.706 3.113 5.519 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/b13-7+ TWEXJIOSYZXWGT-NTUHNPAUSA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1O)/CCC=C(C)C NPC68148 20Alpha-Hydroxytingenone (6aS,6bS,8aS,11S,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione CHEMBL1651342 10717799 436.26 -4.021 2.998 4.373 4.0 3.0 77.76 0.0 5.0 InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1 LLINHWDEBZOLGN-UNQYGWCUSA-N CC1=C(C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@](C)(C(=O)C[C@]3(C)CC[C@]12C)O)O NPC68248 Centaurepensin [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate CHEMBL272221 14021487 434.09 -2.755 1.198 1.593 7.0 3.0 113.29 5.0 3.0 InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19+/m0/s1 NUVAJKJDTZTFLK-ONCJGSTBSA-N ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@@](CCl)(O)C NPC68269 Bisdemethoxycurcumin (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL105350 5315472 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/h1-12,20-21H,13H2/b11-5+,12-6+ PREBVFJICNPEKM-YDWXAUTNSA-N c1cc(ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(cc1)O)O NPC68324 Catechin Gallate [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL483083 5276454 442.09 -4.082 1.583 2.57 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-PZJWPPBQSA-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 NPC68327 Tetrodotoxin n.a. CHEMBL507974 11174599 319.1 -1.306 -0.67 -2.13 11.0 9.0 190.25 1.0 5.0 InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 CFMYXEVWODSLAX-QOZOJKKESA-N C([C@@]1([C@H]2[C@@H]3[C@H](NC(=N)N[C@]43[C@@H]([C@@H]1O[C@@]([C@H]4O)(O)O2)O)O)O)O NPC68441 Gossypol 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde CHEMBL51483 3503 518.19 -3.554 2.647 6.88 8.0 6.0 155.52 5.0 4.0 InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 QBKSWRVVCFFDOT-UHFFFAOYSA-N O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C NPC6848 Betadex n.a. CHEMBL415690 444041 1134.37 -1.547 -6.735 -4.048 35.0 21.0 554.05 7.0 21.0 InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1 WHGYBXFWUBPSRW-FOUAGVGXSA-N C([C@@H]1[C@@H]2[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[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)O2)O)O)O NPC6854 Olvanil (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide CHEMBL76903 5311093 417.32 -2.902 4.467 6.591 4.0 2.0 58.56 19.0 1.0 InChI=1S/C26H43NO3/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/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10- OPZKBPQVWDSATI-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCC(=NCc1ccc(c(c1)OC)O)O NPC68752 WNFXUXZJJKTDOZ-UHFFFAOYSA-N n.a. n.a. 32464 330.11 -3.031 2.569 4.424 6.0 4.0 107.22 4.0 2.0 InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3 WNFXUXZJJKTDOZ-UHFFFAOYSA-N CC(=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)C)C NPC6883 (-)-Hydroxycitrate (1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid CHEMBL118715 185620 208.02 -0.68 -1.224 -1.642 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+/m1/s1 ZMJBYMUCKBYSCP-CVYQJGLWSA-N OC(=O)C[C@]([C@@H](C(=O)O)O)(C(=O)O)O NPC6888 2,6-Dimethoxybenzoic Acid 2,6-dimethoxybenzoic acid CHEMBL488609 15109 182.06 -1.469 1.507 0.999 4.0 1.0 55.76 3.0 1.0 InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N COc1cccc(c1C(=O)O)OC NPC69101 Moronic Acid (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid CHEMBL472646 489941 454.34 -5.303 5.367 5.675 3.0 1.0 54.37 1.0 5.0 InChI=1S/C30H46O3/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/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1 UMYJVVZWBKIXQQ-QALSDZMNSA-N OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C NPC6923 4-[2,4-Dihydroxy-6-(2-Oxoheptyl)Benzoyl]Oxy-2-Hydroxy-6-Pentylbenzoic Acid 4-[2,4-dihydroxy-6-(2-oxoheptyl)benzoyl]oxy-2-hydroxy-6-pentylbenzoic acid CHEMBL3770253 591238 472.21 -3.267 3.685 6.02 8.0 4.0 141.36 14.0 2.0 InChI=1S/C26H32O8/c1-3-5-7-9-16-13-20(15-22(30)23(16)25(31)32)34-26(33)24-17(12-19(28)14-21(24)29)11-18(27)10-8-6-4-2/h12-15,28-30H,3-11H2,1-2H3,(H,31,32) VZPLPGICHZXOCQ-UHFFFAOYSA-N CCCCCc1cc(cc(c1C(=O)O)O)OC(=O)c1c(CC(=O)CCCCC)cc(cc1O)O NPC69240 IGWXJWQVKNVZHS-QYNSGBCPSA-N n.a. n.a. n.a. 450.25 -1.289 -0.441 -1.355 10.0 8.0 180.3 5.0 3.0 InChI=1S/C40H48O12/c1-7-8-9-10-11-12-13-18-37-50-34-30-33-36(21-41,49-33)35(45)38(46)28(19-23(4)31(38)44)40(30,52-37)24(5)32(39(34,51-37)22(2)3)48-29(43)17-15-25-14-16-26(42)27(20-25)47-6/h11-20,24,28,30,32-35,41-42,45-46H,2,7-10,21H2,1,3-6H3/b12-11+,17-15+,18-13+/t24-,28-,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/m1/s1 IGWXJWQVKNVZHS-QYNSGBCPSA-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/c1ccc(c(c1)OC)O)O2)O)O)O5 NPC69374 Kainic Acid (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate CHEMBL275040 44338126;10255 213.1 -2.11 2.308 -1.098 5.0 3.0 86.63 3.0 1.0 InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 VLSMHEGGTFMBBZ-OOZYFLPDSA-N C=C(C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O NPC69394 5-Hydroxy-6,7,3',4'-Tetramethoxyflavone 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one CHEMBL226508 152430 358.11 -4.289 2.665 3.121 7.0 1.0 87.36 5.0 3.0 InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3 QEWSAPKRFOFQIU-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(cc(c(c2O)OC)OC)o1 NPC69576 3Beta-O-(Beta-D-Sarmentosyl)-14-Hydroxy-5Beta-14Beta-Card-20(22)-Enolide 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CHEMBL229533 16756311 518.32 -4.839 3.948 4.579 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-NOGJFSSHSA-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 NPC70136 3',4',7-Trihydroxyflavon 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one CHEMBL301624 5322065 262.12 -2.045 1.175 1.275 4.0 1.0 63.6 0.0 3.0 InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H PVFGJHYLIHMCQD-UHFFFAOYSA-N Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O NPC70145 (3S,3Ar,4S,5As,9Bs)-4-Hydroxy-3,5A,9-Trimethyl-3A,4,5,9B-Tetrahydro-3H-Benzo[G][1]Benzofuran-2,8-Dione (3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione CHEMBL158124 65030 537.26 -4.563 4.039 4.736 7.0 3.0 107.35 2.0 7.0 InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1 LUHMMHZLDLBAKX-DBIGVJDZSA-N CC1=C2[C@@H]3[C@H]([C@H](C)C(=O)O3)[C@H](C[C@@]2(C)C=CC1=O)O NPC70172 [(3As,8Bs)-4,8B-Dimethyl-2,3A-Dihydro-1H-Furo[2,3-B]Indol-7-Yl] N-Methylcarbamate [(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate CHEMBL205231 442113 191.09 -1.934 1.569 1.905 3.0 0.0 21.7 0.0 3.0 InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1 LXTKNVLLWOLCOV-JSGCOSHPSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C)O NPC7029 2,5-Dihydroxyl-3-Undecyl-1,4-Benzoquinone 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione CHEMBL462998 4187769 383.14 -4.164 2.753 2.253 7.0 0.0 66.46 3.0 5.0 InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3 GXDURRGUXLDZKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O NPC70290 1R,9S-Hydrastine (3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one CHEMBL475536 442247 546.15 -5.966 1.684 2.642 10.0 2.0 137.82 5.0 7.0 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-/m1/s1 JZUTXVTYJDCMDU-RTBURBONSA-N COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2 NPC70320 Vitexdoin D 3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde CHEMBL1078523 44479220 711.53 -2.861 4.842 7.362 10.0 6.0 165.78 32.0 1.0 InChI=1S/C19H16O6/c1-24-17-6-10(3-4-14(17)21)19-12-8-16(23)18(25-2)7-11(12)5-15(22)13(19)9-20/h3-9,21-23H,1-2H3 VEMAKQNXRTXQPD-UHFFFAOYSA-N COc1cc2cc(O)c(c(c2cc1O)c1ccc(c(c1)OC)O)C=O NPC70387 Docosapentaenoic Acid (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid CHEMBL496634 5497182 578.25 -4.297 2.965 4.228 9.0 2.0 128.59 9.0 5.0 InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15- YUFFSWGQGVEMMI-JLNKQSITSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O NPC70595 Bigelovin [(3aS,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 CHEMBL486997 3080597 270.05 -3.886 2.012 3.283 5.0 4.0 97.99 1.0 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-MMLVVLEOSA-N C[C@@H]1C[C@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1C=CC2=O)OC(=O)C NPC70622 Aloe-Emodin 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione CHEMBL40275 10207 164.08 -3.329 3.262 3.177 2.0 0.0 26.3 3.0 1.0 InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 YDQWDHRMZQUTBA-UHFFFAOYSA-N c1cc2c(c(c1)O)C(=O)c1c(cc(cc1O)CO)C2=O NPC70744 Ferulic Acid (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid CHEMBL32749 445858 264.14 -3.655 3.833 3.658 4.0 1.0 55.76 7.0 1.0 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N COc1cc(ccc1O)/C=C/C(=O)O NPC70940 Dexibuprofen (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid CHEMBL175 39912 223.06 -4.82 2.344 2.788 3.0 0.0 47.03 0.0 3.0 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 HEFNNWSXXWATRW-JTQLQIEISA-N CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C NPC71002 5-(Heptadeca-8,11-Dienyl)Benzene-1,3-Diol 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol CHEMBL253004 14235913 132.09 -3.865 3.311 3.741 0.0 0.0 0.0 0.0 2.0 InChI=1S/C23H36O2/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/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9- LQLSZSURMCEKFF-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCc1cc(cc(c1)O)O NPC71061 Bilobetin 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL378188 5315459 1514.71 -2.604 0.529 0.467 35.0 20.0 550.89 19.0 12.0 InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 IWEIJEPIYMAGTH-UHFFFAOYSA-N COc1ccc(cc1c1c(cc(c2c(=O)cc(c3ccc(cc3)O)oc12)O)O)c1cc(=O)c2c(cc(cc2o1)O)O NPC71074 Corosolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-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 CHEMBL391533 6918774 480.32 -3.185 2.648 2.376 8.0 4.0 115.51 17.0 2.0 InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)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 HFGSQOYIOKBQOW-ZSDYHTTISA-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@H]1C)C(=O)O NPC71114 OMQBBQBLEKPHLY-CJXASKDKSA-N n.a. n.a. n.a. 490.18 -3.951 0.26 1.295 10.0 4.0 159.19 1.0 7.0 InChI=1S/C25H30O10/c1-20-11(10-5-6-32-9-10)7-14-25(20,34-14)22(3,30)16-15(17(20)27)33-13-8-12(26)23(4)24(31,21(13,16)2)18(28)19(29)35-23/h5-6,9,11,13-18,27-28,30-31H,7-8H2,1-4H3/t11-,13-,14+,15-,16+,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 OMQBBQBLEKPHLY-CJXASKDKSA-N C[C@@]12[C@@H](C[C@@H]3[C@@]2([C@@](C)([C@@H]2[C@@H]([C@@H]1O)O[C@H]1CC(=O)[C@@]4(C)[C@]([C@H](C(=O)O4)O)([C@@]21C)O)O)O3)c1ccoc1 NPC71236 1-Methylpyrrole-2-Carbaldehyde 1-methylpyrrole-2-carbaldehyde CHEMBL2229659 14504 109.05 -1.044 1.082 0.967 2.0 0.0 22.0 1.0 1.0 InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 OUKQTRFCDKSEPL-UHFFFAOYSA-N O=Cc1cccn1C NPC71334 5,6-Dihydroxy-2-(4-Hydroxyphenyl)-7,8-Dimethoxychromen-4-One 5,6-dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one CHEMBL478426 628895 330.07 -3.73 2.254 2.909 7.0 3.0 109.36 3.0 3.0 InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3 DAUMHRNXYGHXIC-UHFFFAOYSA-N COc1c(O)c(O)c2c(c1OC)oc(cc2=O)c1ccc(cc1)O NPC71339 Thymidine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione CHEMBL52609 5789 242.09 -0.395 -0.681 -1.011 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 IQFYYKKMVGJFEH-XLPZGREQSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(nc1=O)O NPC7154 Silybin A (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL431701 31553 482.12 -4.837 2.416 2.21 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-HKTJVKLFSA-N COc1cc(ccc1O)[C@@H]1[C@@H](CO)Oc2ccc(cc2O1)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O NPC71579 4-[(E)-2-(3,5-Dimethoxyphenyl)Ethenyl]-2-Methoxyphenol 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol CHEMBL119576 5809575 286.12 -4.473 3.803 3.739 4.0 1.0 47.92 5.0 2.0 InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-16(18)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+ QEHTYBCDRGQJGN-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)OC)O)cc(c1)OC NPC71853 Estragole 1-methoxy-4-prop-2-enylbenzene CHEMBL470671 8815 148.09 -3.37 2.815 2.99 1.0 0.0 9.23 3.0 1.0 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 ZFMSMUAANRJZFM-UHFFFAOYSA-N COc1ccc(cc1)CC=C NPC7206 FWVHWDSCPKXMDB-CABCVRRESA-N n.a. n.a. 9851692 301.14 -0.844 -0.296 -0.057 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+/m1/s1 FWVHWDSCPKXMDB-CABCVRRESA-N c1ccc2c(c1)c(=O)n(CC(=O)C[C@@H]1[C@H](CCCN1)O)cn2 NPC7214 Conessine n.a. CHEMBL191703 441082 356.32 -4.396 4.119 4.791 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/p+2/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 GPLGAQQQNWMVMM-MYAJQUOBSA-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@]23C[NH+]1C)[NH+](C)C NPC72158 Isobavachalcone (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL253467 5281255 324.14 -3.73 3.299 4.835 4.0 3.0 77.76 5.0 2.0 InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ DUWPGRAKHMEPCM-IZZDOVSWSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C NPC72260 Digitoxin 3-[(3S,5R,8R,9S,10S,13R,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-14-hydroxy-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 CHEMBL254219 441207 764.43 -4.612 3.799 4.1 13.0 6.0 189.9 7.0 8.0 InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 WDJUZGPOPHTGOT-XUDUSOBPSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[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 NPC72455 Pachyrrizine 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one CHEMBL479689 101277 336.06 -6.86 3.309 3.879 6.0 0.0 71.04 2.0 5.0 InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3 PENSQRMNZZWMGV-UHFFFAOYSA-N COc1cc2OCOc2cc1c1cc2cc3ccoc3cc2oc1=O NPC72772 Strophanthidin (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-carbaldehyde CHEMBL111743 6185 404.22 -3.073 1.168 1.345 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-HZXDTFASSA-N O=C[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 NPC72788 (6S)-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 (6S)-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 CHEMBL1316579 185838 367.11 -4.386 2.484 2.301 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-MSOLQXFVSA-N CN1CCc2c([C@@H]1[C@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 NPC73020 Hydrastine (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one CHEMBL1256919 197835 383.14 -4.28 2.807 2.253 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+/m1/s1 JZUTXVTYJDCMDU-MOPGFXCFSA-N CN1CCc2cc3c(cc2[C@@H]1[C@@H]1c2ccc(c(c2C(=O)O1)OC)OC)OCO3 NPC73203 Myrtucommulone A 5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione CHEMBL508629 44587062 668.36 -4.321 2.483 6.059 10.0 3.0 180.18 8.0 3.0 InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1 BIHONVMOJSPPFL-RTBURBONSA-N CC(C)[C@H](c1c(c([C@@H](C(C)C)C2=C(C(C)(C)C(=O)C(C)(C)C2=O)O)c(c(C(=O)C(C)C)c1O)O)O)C1=C(C(C)(C)C(=O)C(C)(C)C1=O)O NPC73411 (2E,5S,6S,8Z,11S)-5,6,15-Trihydroxy-17-Methoxy-11-Methyl-12-Oxabicyclo[12.4.0]Octadeca-1(14),2,8,15,17-Pentaene-7,13-Dione (2E,5S,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione CHEMBL1077979 9863776 362.14 -4.547 2.83 3.385 7.0 1.0 106.97 1.0 2.0 InChI=1S/C19H22O7/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/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1 NEQZWEXWOFPKOT-BYRRXHGESA-N COc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@@H](OC(=O)c2c(c1)O)C NPC73422 Aglafolin methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL394528 393601 492.18 -4.884 3.319 3.52 8.0 2.0 103.68 7.0 5.0 InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1 VFTGDXPPYSWBSO-GWNOIRNCSA-N COc1ccc(cc1)[C@]12[C@H](c3ccccc3)[C@H]([C@H]([C@]1(c1c(cc(cc1O2)OC)OC)O)O)C(=O)OC NPC73489 AWZFLHHIQVOKDV-JHHOYTOVSA-N n.a. n.a. n.a. 504.35 -3.618 3.028 3.466 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)7-8-19-26(3)10-9-20(33)27(4,16-31)22(26)18(32)15-29(19,28)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 AWZFLHHIQVOKDV-JHHOYTOVSA-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]2[C@@H]1O)C(=O)O NPC73492 Cepharanthine n.a. CHEMBL449782 10206 606.27 -6.589 3.779 6.5 8.0 0.0 61.86 2.0 9.0 InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 YVPXVXANRNDGTA-WDYNHAJCSA-N CN1CCc2cc(c3cc2[C@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)cc1c(c2O3)OCO1)OC)OC NPC73511 Prunetrin 5-hydroxy-7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one CHEMBL1568702 16398538 446.12 -4.053 1.622 1.243 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-RECXWPGBSA-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 NPC73532 4,2',4',6'-Tetrahydroxychalcone (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one CHEMBL338066 5280960 272.07 -3.048 2.811 2.957 5.0 4.0 97.99 3.0 2.0 InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ YQHMWTPYORBCMF-ZZXKWVIFSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O NPC73583 LJYUJPUTKALHOJ-ATUOXGKOSA-N n.a. n.a. 23626638 476.2 -4.156 0.748 1.518 9.0 4.0 142.12 1.0 7.0 InChI=1S/C25H32O9/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/h5-6,10,12-18,26-27,29-30H,7-9H2,1-4H3/t12-,13+,14+,15-,16+,17+,18-,20-,21+,22+,23-,24-,25+/m0/s1 LJYUJPUTKALHOJ-ATUOXGKOSA-N C[C@]12C[C@@H]3[C@H]([C@@]4(C)[C@H](C[C@H]([C@@]5(C)[C@@]4([C@H](C(=O)O5)O)O)O)O3)[C@](C)([C@]32[C@@H](C[C@H]1c1ccoc1)O3)O NPC73738 Daphnetin 7,8-dihydroxychromen-2-one CHEMBL244948 5280569 178.03 -2.095 0.501 0.778 4.0 2.0 70.67 0.0 2.0 InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H ATEFPOUAMCWAQS-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c(cc2)O NPC73767 N,N-Dimethyltryptamine 2-(1H-indol-3-yl)-N,N-dimethylethanamine CHEMBL12420 6089 188.13 -1.616 1.997 2.314 2.0 1.0 19.03 3.0 2.0 InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3 DMULVCHRPCFFGV-UHFFFAOYSA-N CN(CCc1c[nH]c2c1cccc2)C NPC73855 Myricitrin 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL522983 5281673 464.1 -4.243 0.144 1.137 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-/m0/s1 DCYOADKBABEMIQ-OWMUPTOHSA-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 NPC7388 9Alpha-Hydroxyfraxinellone-9-O-Beta-D-Glucoside (3R,3aR,6R)-3-(furan-3-yl)-3a,7-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL437025 24799850 410.16 -2.543 0.681 0.836 9.0 4.0 138.82 4.0 4.0 InChI=1S/C20H26O9/c1-9-11(27-19-16(24)15(23)14(22)12(7-21)28-19)3-5-20(2)13(9)18(25)29-17(20)10-4-6-26-8-10/h4,6,8,11-12,14-17,19,21-24H,3,5,7H2,1-2H3/t11-,12-,14-,15+,16-,17+,19-,20-/m1/s1 ADZBWASOZUDACU-NRKKNTPLSA-N CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC73994 Pterocellin B 1-benzyl-8-methoxypyrido[4,3-b]indolizine-5,7-dione CHEMBL403752 10426008 318.1 -3.847 1.789 2.054 5.0 0.0 61.19 3.0 4.0 InChI=1S/C19H14N2O3/c1-24-17-11-21-15(10-16(17)22)19(23)13-7-8-20-14(18(13)21)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3 SKYCQYHSCUMMRT-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2cc1=O)Cc1ccccc1 NPC73995 Encelin (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione CHEMBL512400 72540 244.11 -3.253 1.159 0.854 3.0 0.0 43.37 0.0 3.0 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1 LXMUZMFQJGRVFW-NDPMZMCLSA-N C=C1[C@H]2C[C@H]3C(=C)C(=O)C=C[C@]3(C)C[C@H]2OC1=O NPC74025 OOLHCCPNGZDTFV-VHAPPMNBSA-N n.a. n.a. n.a. 778.32 -3.921 2.295 2.591 14.0 2.0 172.32 7.0 12.0 InChI=1S/C43H46N4O10/c1-6-40-15-19(36(51)54-4)33-43(22-13-24(48)29(49)30(53-3)27(22)45-33)9-11-47(39(40)43)28-18-12-21-23(14-25(18)56-31(28)34(40)50)44-32-20(37(52)55-5)16-41(7-2)35-26(57-35)17-46-10-8-42(21,32)38(41)46/h12-14,26,28,31,34-35,38-39,44,49-50H,6-11,15-17H2,1-5H3/t26-,28-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1 OOLHCCPNGZDTFV-VHAPPMNBSA-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)C1=CC(=O)C(=C(C1=N3)OC)O)C(=O)OC NPC74103 Helenalinisobutyrate [(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] 2-methylpropanoate CHEMBL364038 9996862 332.16 -3.617 1.725 2.083 5.0 0.0 69.67 3.0 3.0 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-10,12-13,15-16H,4,8H2,1-3,5H3/t10-,12+,13-,15-,16+,19+/m1/s1 SKAOENNHESXSCC-SVAVSBTGSA-N O=C(C(C)C)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C NPC74178 5,7-Dihydroxy-3-(8-Hydroxy-2,2-Dimethylchromen-6-Yl)Chromen-4-One 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one CHEMBL1864439 5481948 352.09 -3.636 2.944 4.054 6.0 3.0 100.13 1.0 4.0 InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3 LWZACZCRAUQSLH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1cc(O)c2c(c1)C=CC(O2)(C)C NPC74259 [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6R)-4-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-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]-2-Methyloxan-3-Yl]Oxy-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 [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-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]-2-methyloxan-3-yl]oxy-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 CHEMBL3391717 10819737 968.5 -4.16 3.093 3.402 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/t22-,23-,24-,27-,28+,29-,30+,31-,32+,33+,34+,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 YFGQJKBUXPKSAW-YSTAXILLSA-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)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)OC(=O)C)O NPC74306 Pentostatin (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol CHEMBL1580 439693 268.12 -1.232 -0.771 -1.557 8.0 4.0 112.13 2.0 3.0 InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 FPVKHBSQESCIEP-JQCXWYLXSA-N C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2[C@@H](CN=CNc12)O)O NPC74539 Bergapten 4-methoxyfuro[3,2-g]chromen-7-one CHEMBL24171 2355 216.04 -3.393 2.564 2.381 4.0 0.0 52.58 1.0 3.0 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 BGEBZHIAGXMEMV-UHFFFAOYSA-N COc1c2ccc(=O)oc2cc2c1cco2 NPC74751 Acetoxolone (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-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 CHEMBL207413 94320 512.35 -5.487 4.597 6.164 5.0 1.0 80.67 3.0 5.0 InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 FTQDJVZNPJRVPG-XWEVEMRCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC74821 Idronoxil 3-(4-hydroxyphenyl)-2H-chromen-7-ol CHEMBL1957038 219100 240.08 -3.044 3.124 3.285 3.0 2.0 49.69 1.0 3.0 InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2 ZZUBHVMHNVYXRR-UHFFFAOYSA-N c1cc(ccc1C1=Cc2ccc(cc2OC1)O)O NPC74881 Robinetin 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL170405 5281692 302.04 -3.713 1.253 2.021 7.0 5.0 131.36 1.0 3.0 InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H SOEDEYVDCDYMMH-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O NPC75069 1,4,5-Trihydroxy-3-(3-Methylbut-2-Enyl)Xanthen-9-One 1,4,5-trihydroxy-3-(3-methylbut-2-enyl)xanthen-9-one CHEMBL188061 15127377 312.1 -3.312 2.63 4.319 5.0 3.0 90.9 2.0 3.0 InChI=1S/C18H16O5/c1-9(2)6-7-10-8-13(20)14-16(22)11-4-3-5-12(19)17(11)23-18(14)15(10)21/h3-6,8,19-21H,7H2,1-2H3 BRVVGOBMRRGKCK-UHFFFAOYSA-N CC(=CCc1cc(c2c(=O)c3cccc(c3oc2c1O)O)O)C NPC75179 L-754394 (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide CHEMBL2062137 5481990 653.36 -4.081 3.891 3.755 10.0 4.0 131.17 14.0 6.0 InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,32+,33-,34+/m1/s1 UBUFVRJUGFJQSI-PPJSLLJVSA-N O[C@@H](C[C@H](C(=N[C@@H]1[C@H](O)Cc2c1cccc2)O)Cc1ccccc1)CN1CCN(C[C@H]1C(=NC(C)(C)C)O)Cc1cnc2c(c1)cco2 NPC7526 2-[(2S)-7-Oxo-2,3-Dihydrofuro[3,2-G]Chromen-2-Yl]Propan-2-Yl (E)-2-Methylbut-2-Enoate 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate CHEMBL1443379 906525 328.13 -4.136 3.031 3.885 5.0 0.0 65.74 4.0 3.0 InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1 HHNCJFKRMZDTHW-WQRDJFRPSA-N C/C=C(\C)/C(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 NPC75389 Bufotalin [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-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-16-yl] acetate CHEMBL463064 12302120 444.25 -4.244 2.994 3.291 6.0 2.0 96.97 3.0 5.0 InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1 VOZHMAYHYHEWBW-NVOOAVKYSA-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]1c1ccc(=O)oc1)O)O NPC75435 CLVUFWXGNIFGNC-OVHBTUCOSA-N n.a. CHEMBL501355 n.a. 193.1 -0.028 -2.236 -2.38 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-OVHBTUCOSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](CO)N1)O)O)O)O NPC75694 Mycophenolic Acid (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid CHEMBL866 446541 320.13 -3.624 2.103 3.367 6.0 3.0 100.13 6.0 2.0 InChI=1S/C17H20O6/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/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ HPNSFSBZBAHARI-RUDMXATFSA-N C/C(=C\Cc1c(c2c(COC2=O)c(C)c1OC)O)/CCC(=O)O NPC75724 Sibiriquinone A 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-1,4-dione CHEMBL388964 10039317 280.15 -4.183 4.321 5.841 2.0 2.0 40.46 1.0 3.0 InChI=1S/C19H20O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h5-8,10-11H,9H2,1-4H3 QLYRTJYMSVNUFC-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2C=CCC1(C)C)C NPC75726 Cyclolinopeptide H (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-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone CHEMBL3785507 10558089 1081.51 -3.658 4.325 5.84 18.0 8.0 273.33 16.0 6.0 InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)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?/m0/s1 RGLVOQUKDGQVGR-MYFHKKGJSA-N CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCS(=O)C)N=C(O)[C@@H](N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)O)Cc1ccccc1)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C NPC75810 (-)-Pachyaximine A (1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine CHEMBL342394 44358210 359.32 -4.072 4.272 5.358 2.0 0.0 12.47 3.0 4.0 InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1 ZTNBSFMIFOLVCM-MCTVSQGJSA-N CO[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)C NPC75831 PVCYGTPNUOIKHH-BLJMYVKESA-N n.a. n.a. 46177288 600.29 -3.665 2.693 3.844 10.0 3.0 144.28 11.0 6.0 InChI=1S/C33H44O10/c1-7-9-10-11-12-13-14-15-30-41-27-23-26-29(17-34,40-26)28(37)31(38)21(16-19(5)24(31)36)33(23,43-30)20(6)25(39-22(35)8-2)32(27,42-30)18(3)4/h12-16,20-21,23,25-28,34,37-38H,3,7-11,17H2,1-2,4-6H3/b13-12+,15-14+/t20-,21-,23+,25-,26+,27-,28-,29+,30-,31-,32+,33+/m1/s1 PVCYGTPNUOIKHH-BLJMYVKESA-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)CC)O2)O)O)O5 NPC75839 XXUFXWUHBMGUMY-QOZOJKKESA-N n.a. CHEMBL3233265 90669995 303.11 -1.477 -0.559 -1.727 10.0 8.0 170.02 0.0 5.0 InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 XXUFXWUHBMGUMY-QOZOJKKESA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@@]([C@@H]2O[C@@]([C@H]3O)(O1)O)(C)O NPC75844 Fluorouracil 5-fluoro-1H-pyrimidine-2,4-dione CHEMBL185 3385 130.02 -1.279 -0.283 -0.773 4.0 2.0 65.72 0.0 1.0 InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) GHASVSINZRGABV-UHFFFAOYSA-N Oc1ncc(c(n1)O)F NPC75898 JKTMSYUQFQWQFC-HQDWXLFTSA-N n.a. n.a. 127051148 540.31 -4.419 4.651 5.07 7.0 2.0 110.13 11.0 4.0 InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)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 JKTMSYUQFQWQFC-HQDWXLFTSA-N CCCCC/C=C\C=C\C(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@@]4(C=C(C)[C@@H]([C@@]14O)O)C2=O)C3(C)C)COC(=O)C NPC76041 Berkazaphilone C [(7R,8R,8aR)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate CHEMBL2024575 57384025 386.14 -3.361 2.259 2.73 7.0 3.0 113.29 4.0 3.0 InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m0/s1 HNVJWWBKFFDQAA-NRKPLWJESA-N C/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)c1c(C)cc(cc1O)O)(C)O NPC76079 SQVBRXGPXHOUAI-CYBMUJFWSA-N n.a. CHEMBL255848 11359996 347.15 -6.814 3.403 5.243 4.0 0.0 30.93 1.0 6.0 InChI=1S/C22H21NO3/c1-24-14-4-5-15-17(8-14)19-10-22-21(25-12-26-22)9-18(19)16-7-13-3-2-6-23(13)11-20(15)16/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3/t13-/m1/s1 SQVBRXGPXHOUAI-CYBMUJFWSA-N COc1ccc2c(c1)c1cc3OCOc3cc1c1c2CN2CCC[C@@H]2C1 NPC76116 Tylophoridicine F (13aS,14R)-3,6,7-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol CHEMBL401479 44443383 395.17 -2.57 2.051 2.352 6.0 1.0 70.98 3.0 5.0 InChI=1S/C23H25NO5/c1-27-13-6-7-14-15(9-13)16-10-20(28-2)21(29-3)11-17(16)18-12-24(26)8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-,24?/m0/s1 SHQULSXBVKOENG-OSAZCDQKSA-N COc1ccc2c(c1)c1cc(c(cc1c1CN3(=O)CCC[C@H]3[C@@H](c21)O)OC)OC NPC76211 TXGZCLZZWWAVDP-JAMKAFKBSA-N n.a. CHEMBL3598080 91820698 398.1 -4.106 2.471 2.606 8.0 1.0 100.52 4.0 5.0 InChI=1S/C21H18O8/c1-25-15-8-10(3-4-14(15)22)7-12-17-21(29-19(12)24)6-5-11-13(18(23)26-2)9-27-20(28-17)16(11)21/h3-9,11,16-17,20,22H,1-2H3/b12-7+/t11-,16-,17+,20-,21+/m1/s1 TXGZCLZZWWAVDP-JAMKAFKBSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/c3ccc(c(c3)OC)O)/[C@@H]1O2 NPC76213 (R)-(+)-Coclaurine (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol CHEMBL256448 440989 285.14 -2.447 2.368 0.962 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/t15-/m1/s1 LVVKXRQZSRUVPY-OAHLLOKOSA-N COc1cc2CCN[C@@H](c2cc1O)Cc1ccc(cc1)O NPC76217 Lactic Acid 2-hydroxypropanoic acid CHEMBL1200559 612;19789253 90.03 0.395 -1.413 -1.047 3.0 2.0 57.53 1.0 0.0 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N OC(=O)C(O)C NPC76336 Scopoletin 7-hydroxy-6-methoxychromen-2-one CHEMBL71851 5280460 192.04 -2.154 1.312 1.191 4.0 1.0 59.67 1.0 2.0 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N COc1cc2ccc(=O)oc2cc1O NPC76478 Citibrasine 1,5-dihydroxy-2,3,4-trimethoxy-10-methylacridin-9-one CHEMBL1668599 19093029 331.11 -3.784 2.06 2.092 7.0 2.0 90.15 3.0 3.0 InChI=1S/C17H17NO6/c1-18-11-8(6-5-7-9(11)19)13(20)10-12(18)15(22-2)17(24-4)16(23-3)14(10)21/h5-7,19,21H,1-4H3 QYPQTPVQPNLXHV-UHFFFAOYSA-N Cn1c2c(cccc2O)c(=O)c2c1c(c(c(c2O)OC)OC)OC NPC76572 WPVGSIBYLZQSIK-ZAFSJQLXSA-N n.a. n.a. n.a. 536.3 -3.36 2.177 2.664 9.0 6.0 152.98 4.0 6.0 InChI=1S/C29H44O9/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/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17+,18+,19-,20+,21-,23-,24-,25-,26+,27-,28-,29+/m1/s1 WPVGSIBYLZQSIK-ZAFSJQLXSA-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=CC(=O)OC2)C1)O)O)O NPC76682 WVTKBKWTSCPRNU-XZWHSSHBSA-N n.a. CHEMBL449690 457825 622.3 -6.147 4.036 6.389 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-XZWHSSHBSA-N CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)OC NPC76748 5-Methoxy-N-Methyltryptamine 2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine CHEMBL58579 16184 204.13 -1.416 1.533 1.827 3.0 2.0 37.05 4.0 2.0 InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3 NFDDCRIHMZGWBP-UHFFFAOYSA-N CNCCc1c[nH]c2c1cc(OC)cc2 NPC7688 Silybin B (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL592675 1548994 482.12 -5.051 2.44 2.222 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+/m0/s1 SEBFKMXJBCUCAI-WAABAYLZSA-N COc1cc(ccc1O)[C@H]1[C@H](CO)Oc2ccc(cc2O1)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O NPC76972 Kalopanaxsaponin B [(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)-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-carboxylate CHEMBL1910840 11491905 1220.62 -3.203 1.281 1.924 26.0 15.0 412.82 14.0 10.0 InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,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-,52-,55-,56-,57+,58+,59-/m0/s1 RYHDIBJJJRNDSX-MCGLQMIESA-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)O)O)O)O)O NPC77000 Cryptotanshinone (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL187460 160254 296.14 -3.916 3.87 5.945 3.0 2.0 53.6 0.0 4.0 InChI=1S/C19H20O3/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/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 GVKKJJOMQCNPGB-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc21 NPC7715 LFFQVHXIFJLJSP-IZLXSDGUSA-N n.a. CHEMBL508781 362574 594.27 -4.192 3.865 5.69 8.0 2.0 83.86 2.0 8.0 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 LFFQVHXIFJLJSP-IZLXSDGUSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC)C NPC77196 Hispaglabridin B 6-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol CHEMBL464582 15228661 390.18 -3.176 5.324 6.757 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/t16-/m0/s1 CJUFYKORDZSOLF-INIZCTEOSA-N Oc1c(ccc2c1C=CC(O2)(C)C)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC77672 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1572115 9911508 448.1 -3.848 0.401 1.027 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+/m0/s1 JPUKWEQWGBDDQB-LQSBFMDOSA-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)O NPC77717 Lysikokianoside 1 n.a. CHEMBL501046 44593371 1046.57 -3.965 2.278 1.899 21.0 12.0 325.83 10.0 10.0 InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,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+,48+,49-,50+,51-,52+/m1/s1 GQENXAKENMICMF-UXYUNAJASA-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)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 NPC77794 Kurarinone (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one CHEMBL243796 10812923 438.2 -3.83 3.953 5.608 6.0 3.0 96.22 7.0 3.0 InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16?,23-/m0/s1 LTTQKYMNTNISSZ-KESSSICBSA-N CC(=CCC(Cc1c(cc(c2C(=O)C[C@@H](c3ccc(cc3O)O)Oc12)OC)O)C(=C)C)C NPC77858 Quercetagetin 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one CHEMBL413552 5281680 318.04 -3.536 0.478 1.588 8.0 6.0 151.59 1.0 3.0 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H ZVOLCUVKHLEPEV-UHFFFAOYSA-N Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O NPC77890 Cytisine n.a. CHEMBL497939 10235 190.11 0.561 0.769 0.414 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/p+1/t8-,9+/m0/s1 ANJTVLIZGCUXLD-DTWKUNHWSA-N c1cc2[C@@H]3C[C@@H](C[NH2+]C3)Cn2c(=O)c1 NPC78154 N-(2-Methylphenyl)Acetamide N-(2-methylphenyl)acetamide CHEMBL1568309 8443 149.08 -1.465 1.105 1.056 2.0 1.0 29.1 2.0 1.0 InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11) BPEXTIMJLDWDTL-UHFFFAOYSA-N CC(=Nc1ccccc1C)O NPC78359 Galantamine n.a. CHEMBL659 9651 287.15 -1.607 0.805 1.339 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-/m0/s1 ASUTZQLVASHGKV-JDFRZJQESA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O NPC7839 YGVHOSGNOYKRIH-AAYPSMFASA-N n.a. CHEMBL1391063 16745534 956.11 -3.284 0.669 1.133 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-AAYPSMFASA-N c1c(cc(c(c1O)O)O)C(=O)OCC1[C@@H]2[C@@H]([C@@H]([C@@H](O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c3c1[C@H]([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 NPC78540 Chrysin 5,7-dihydroxy-2-phenylchromen-4-one CHEMBL117 5281607 254.06 -3.506 2.947 3.58 4.0 2.0 70.67 1.0 3.0 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 NPC78662 2-Hydroxy-4-Methoxybenzaldehyde 2-hydroxy-4-methoxybenzaldehyde CHEMBL350966 69600 152.05 -1.855 1.503 1.798 3.0 1.0 46.53 2.0 1.0 InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 WZUODJNEIXSNEU-UHFFFAOYSA-N COc1ccc(C=O)c(c1)O NPC78836 Xerophilusin A n.a. CHEMBL404203 44445773 404.18 -4.652 2.234 2.345 7.0 2.0 102.29 2.0 8.0 InChI=1S/C22H28O7/c1-9-11-8-12(27-10(2)23)13-20-7-5-6-19(3,4)14(20)16(25)22(26)21(13,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17+,18-,20+,21-,22-/m0/s1 AFBNZCDGSSSCST-LKXIHEMSSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]34[C@@H]1[C@@]15CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]1O[C@H]23)O)O)(C)C NPC78987 Vitexdoin A (3R,4S)-6,7-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carbaldehyde CHEMBL1079287 44478946 342.11 -3.994 2.092 1.905 6.0 5.0 110.38 4.0 3.0 InChI=1S/C19H18O6/c1-25-18-6-10(2-3-15(18)22)19-13-7-17(24)16(23)5-11(13)4-12(8-20)14(19)9-21/h2-8,14,19,21-24H,9H2,1H3/t14-,19-/m0/s1 PNRPRUVCFFHMMC-LIRRHRJNSA-N O=CC1=Cc2cc(O)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O NPC79238 BJEAHAPLWWPUQZ-XGHHNQJOSA-N n.a. CHEMBL195752 11178537 454.36 -5.103 4.555 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+/m0/s1 BJEAHAPLWWPUQZ-XGHHNQJOSA-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 NPC79328 Dioncophylline A (1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol CHEMBL410597 443773 377.2 -6.133 3.765 5.367 4.0 2.0 50.72 3.0 4.0 InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/t14-,15-/m1/s1 MXIZZLBQRBAZEX-HUUCEWRRSA-N Cc1cc(c2c(cccc2OC)c1c1ccc2C[C@@H](C)N[C@H](C)c2c1O)OC NPC7940 Kalkipyrone 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one CHEMBL445827 10592699 332.2 -3.592 2.099 2.406 4.0 1.0 59.67 7.0 1.0 InChI=1S/C20H28O4/c1-13(8-7-9-14(2)12-15(3)21)10-11-18-16(4)19(22)17(5)20(23-6)24-18/h7,9-10,12,15,21H,8,11H2,1-6H3/b9-7+,13-10+,14-12+/t15-/m1/s1 ZMSSBNLNFAIVPK-MTGFRBBYSA-N COc1oc(C/C=C(/C/C=C/C(=C/[C@H](O)C)/C)\C)c(c(=O)c1C)C NPC79672 3,4-Dihydroxybenzalacetone (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one CHEMBL75390 9942292 178.06 -0.877 1.416 1.468 3.0 2.0 57.53 2.0 1.0 InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+ YIFZKRGUGKLILR-NSCUHMNNSA-N CC(=O)/C=C/c1ccc(c(c1)O)O NPC79715 (3R,5R)-3,5-Dihydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-Heptane 3-O-Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL458899 11071056 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(9-4-15-5-10-19(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-ULBMCJIESA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC80129 (2S,3S,11Bs)-2-[[(1R)-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl]Methyl]-3-Ethyl-9,10-Dimethoxy-2,3,4,6,7,11B-Hexahydro-1H-Benzo[A]Quinolizine (2S,3S,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine CHEMBL1325269 11865425 480.3 -3.075 3.975 4.396 6.0 1.0 52.19 7.0 5.0 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24-,25+/m1/s1 AUVVAXYIELKVAI-UWBTVBNJSA-N CC[C@@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC NPC80142 BJDCWCLMFKKGEE-HVDUHBCDSA-N n.a. n.a. 6918483 328.09 -6.021 3.053 2.792 6.0 0.0 63.22 3.0 4.0 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-HVDUHBCDSA-N C[C@@H]1CC[C@H]2[C@@H](C)C(O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4 NPC80230 Desoxypodophyllotoxin (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL63970 345501 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-SVIJTADQSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 NPC8087 2,5-Dideoxy-2,5-Imino-D-Mannitol (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL312653 124702 163.08 -0.098 -2.124 -2.158 5.0 5.0 92.95 2.0 1.0 InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 PFYHYHZGDNWFIF-KVTDHHQDSA-N C([C@@H]1[C@H]([C@@H]([C@@H](CO)[NH2+]1)O)O)O NPC81010 Coumaric Acid (E)-3-(4-hydroxyphenyl)prop-2-enoic acid CHEMBL66879 637542 164.05 -1.363 1.807 1.923 3.0 2.0 57.53 2.0 1.0 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N OC(=O)/C=C/c1ccc(cc1)O NPC8102 Betulinic Acid 3Beta-Cis-Caffeate (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(Z)-3-(3,4-dihydroxyphenyl)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 CHEMBL1077310 46881898 618.39 -4.343 5.667 7.292 6.0 3.0 104.06 6.0 6.0 InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9-/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 MNUNUJQYFJZRHQ-MDQHOGMVSA-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)O)O)[C@@H]12)C(=O)O NPC8104 Caulerpin n.a. CHEMBL377236 n.a. 398.13 -6.449 3.576 4.304 6.0 2.0 84.18 4.0 5.0 InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18- PVWALMHWUOWPPA-HCOJNGAVSA-N COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)OC NPC81405 Norcaesalpinin B [(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate CHEMBL464366 10895033 418.2 -4.304 2.368 2.775 7.0 1.0 103.04 4.0 4.0 InChI=1S/C23H30O7/c1-12(24)29-18-11-19(30-13(2)25)22(5)16-10-17-15(7-9-28-17)20(26)14(16)6-8-23(22,27)21(18,3)4/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16+,18-,19+,22+,23-/m1/s1 MPFACQITBMQUJJ-PQIIFOIOSA-N CC(=O)O[C@@H]1C[C@@H]([C@]2(C)[C@H]3Cc4c(cco4)C(=O)[C@@H]3CC[C@]2(C1(C)C)O)OC(=O)C NPC81483 6S,9S-Roseoside (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one CHEMBL444196 10317980 386.19 -1.959 0.052 0.245 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+/m0/s1 SWYRVCGNMNAFEK-PUVRWCMWSA-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 NPC82016 Trismethoxyresveratrol 1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene CHEMBL296411 5388063 270.13 -4.97 3.82 3.859 3.0 0.0 27.69 5.0 2.0 InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+ GDHNBPHYVRHYCC-SNAWJCMRSA-N COc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC NPC82164 UWSYUCZPPVXEKW-MHUJPXPPSA-N n.a. n.a. 161747 532.3 -3.962 3.707 4.751 8.0 3.0 122.52 7.0 4.0 InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1 UWSYUCZPPVXEKW-MHUJPXPPSA-N CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@]1(C)CC[C@@H]3[C@](C)(CC[C@H](C(C)(C)O)O3)[C@H]1[C@@H]2O)OC(=O)C NPC82190 Alvaradoin M [(2R,3S,4R,5R,6S)-2-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5,6-trihydroxyoxan-4-yl] 3-methylbut-2-enoate CHEMBL229684 44424604 470.16 -3.598 2.248 3.994 9.0 6.0 156.91 4.0 4.0 InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-21(30)23(34-25(32)22(24)31)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-/m0/s1 XVEVCPOACUOIOH-RUSJTPRDSA-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)O)O)C NPC82285 Erysodine (2R,13bS)-2,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-ol CHEMBL446533 169017 299.15 -2.381 2.129 2.154 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-KSSFIOAISA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)c(cc1CC3)O NPC8235 P-Xylene 1,4-xylene CHEMBL31561 7809 106.08 -3.011 3.149 3.118 0.0 0.0 0.0 0.0 1.0 InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 URLKBWYHVLBVBO-UHFFFAOYSA-N Cc1ccc(cc1)C NPC82457 VPIWCSVVIJIYRD-IZLXSDGUSA-N n.a. CHEMBL449198 13890733 594.27 -5.071 3.72 5.895 8.0 2.0 81.65 3.0 8.0 InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 VPIWCSVVIJIYRD-IZLXSDGUSA-N CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@@H]1c2c(CCN1)cc(c(c2O3)O)OC)OC NPC82483 Combretastatin A-1 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol CHEMBL36255 5458993 332.13 -4.092 2.701 2.841 6.0 2.0 77.38 6.0 2.0 InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5- YUSYSJSHVJULID-WAYWQWQTSA-N COc1cc(/C=C\c2ccc(c(c2O)O)OC)cc(c1OC)OC NPC82862 (+)-Magnolin (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan CHEMBL519926 169234 416.18 -4.009 3.2 2.991 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-RZTYQLBFSA-N COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC NPC82920 (+)-Usnic Acid (9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one CHEMBL367881 478125 344.09 -2.771 0.659 2.149 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-/m0/s1 WEYVVCKOOFYHRW-SFHVURJKSA-N Cc1c(c(C(=O)C)c2c(c1O)[C@]1(C)C(=CC(=C(C(=O)C)C1=O)O)O2)O NPC83049 Gomisin G n.a. CHEMBL515928 14992067 536.2 -5.146 3.514 4.792 9.0 1.0 101.91 7.0 5.0 InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)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 OFDWKHIQKPKRKY-DSASHONVSA-N C[C@H]1Cc2cc(c(c(c2-c2c(cc3c(c2OC)OCO3)[C@@H]([C@@]1(C)O)OC(=O)c1ccccc1)OC)OC)OC NPC8305 Rel-Pentazocine n.a. CHEMBL397705 9669 285.21 -4.13 3.751 4.641 2.0 1.0 23.47 2.0 3.0 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1 VOKSWYLNZZRQPF-NIKGAXFTSA-N CC(=CCN1CC[C@@]2([C@@H]([C@H]1Cc1c2cc(cc1)O)C)C)C NPC83241 Antimycin A3 [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate CHEMBL436605 245869 520.24 -4.115 2.359 4.673 11.0 3.0 157.33 12.0 2.0 InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 PVEVXUMVNWSNIG-PDPGNHKXSA-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)CC(C)C NPC83287 Ouabain 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,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 CHEMBL222863 439501 584.28 -2.638 -0.256 -0.154 12.0 9.0 213.67 4.0 6.0 InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 LPMXVESGRSUGHW-HBYQJFLCSA-N C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1C[C@H]([C@]2(CO)[C@@H]3[C@@H](CC[C@@]2(C1)O)[C@]1(CC[C@H](C2=CC(=O)OC2)[C@@]1(C)C[C@H]3O)O)O)O)O)O NPC83295 CQQWSAMDCPJWPC-FHAXAJMQSA-N n.a. n.a. 76331093 532.3 -3.805 3.862 4.662 8.0 3.0 122.52 7.0 4.0 InChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3/t15-,16-,20+,21+,25+,27+,29-,30+/m0/s1 CQQWSAMDCPJWPC-FHAXAJMQSA-N CC[C@H](C)[C@H]([C@@H](C)c1cc(c2C(=O)[C@@H]3[C@@]4(C)CC[C@H](C(C)(C)O)O[C@@H]4CC[C@@]3(C)Oc2c1O)O)OC(=O)C NPC83511 UCAFJBSQKXVPDX-UHFFFAOYSA-N n.a. CHEMBL3612189 5245667 335.08 -6.652 3.274 4.066 6.0 0.0 58.92 0.0 6.0 InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2 UCAFJBSQKXVPDX-UHFFFAOYSA-N O=c1c2c(ccc3c2OCO3)cc2n1CCc1c2cc2c(c1)OCO2 NPC83774 Pterocellin A 8-methoxy-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione CHEMBL403751 9971118 284.12 -4.085 1.795 2.099 5.0 0.0 61.19 3.0 3.0 InChI=1S/C16H16N2O3/c1-9(2)6-11-15-10(4-5-17-11)16(20)12-7-13(19)14(21-3)8-18(12)15/h4-5,7-9H,6H2,1-3H3 BTUUUXQHYCECEX-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2cc1=O)CC(C)C NPC83987 Pyridine pyridine CHEMBL266158 1049 79.04 1.028 0.688 0.658 1.0 0.0 12.89 0.0 1.0 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N c1cccnc1 NPC84281 Endo-Atropine [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate CHEMBL2449003 154417 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-/m1/s1 RKUNBYITZUJHSG-VFSICIBPSA-N C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1 NPC84319 Maslinic Acid (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-carboxylic acid CHEMBL201515 73659 472.36 -4.468 4.723 5.798 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)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 MDZKJHQSJHYOHJ-LLICELPBSA-N O[C@@H]1C[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]2CC(C)(C)CC1)C(=O)O)C NPC84478 Harmaline n.a. CHEMBL340807 n.a. 214.11 -3.268 2.461 2.954 3.0 1.0 37.38 1.0 3.0 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 RERZNCLIYCABFS-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2CCN=C1C NPC84479 Isolinderalactone (3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one CHEMBL1927943 5318587 244.11 -3.708 2.754 2.753 3.0 0.0 39.44 1.0 3.0 InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1 VXZIFOKTSURLNL-YDHLFZDLSA-N C=C[C@@]1(C)Cc2c(c(C)co2)[C@H]2[C@@H]1C(=C)C(=O)O2 NPC84894 [8,8-Dimethyl-9-[(Z)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] (Z)-2-Methylbut-2-Enoate [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate CHEMBL1468714 6450453 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-PVRNWPCDSA-N C/C=C(/C)\C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)/C(=C\C)/C NPC84949 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-3-[(2R,4S,5R,6R)-5-Hydroxy-4-Methoxy-6-Methyloxan-2-Yl]Oxy-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 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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 CHEMBL1993326 12310598 518.32 -4.934 3.935 4.738 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-QBHHOFBOSA-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 NPC84987 Periplogenin Glucoside 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 CHEMBL462439 14284305 552.29 -3.069 0.748 1.383 10.0 7.0 173.21 4.0 6.0 InChI=1S/C29H44O10/c1-26-7-3-16(38-25-24(34)23(33)22(32)20(13-30)39-25)12-28(26,35)9-5-19-18(26)4-8-27(2)17(6-10-29(19,27)36)15-11-21(31)37-14-15/h11,16-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28-,29-/m0/s1 FECZMYDDHKVQIA-CZGJECLASA-N OC[C@H]1O[C@@H](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)[C@@H]([C@H]([C@@H]1O)O)O NPC85078 Isosorbide Dinitrate [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate CHEMBL6622 6883 236.03 -2.589 1.667 1.192 10.0 0.0 123.2 4.0 2.0 InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 MOYKHGMNXAOIAT-JGWLITMVSA-N C1[C@H]([C@@H]2[C@@H]([C@H](CO2)ON(=O)=O)O1)ON(=O)=O NPC85276 Deoxiepinephrine 4-[2-(methylamino)ethyl]benzene-1,2-diol CHEMBL31088 4382 167.09 -1.42 0.493 0.156 3.0 3.0 52.49 3.0 1.0 InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 NGKZFDYBISXGGS-UHFFFAOYSA-N CNCCc1ccc(c(c1)O)O NPC85346 Cycloartenol n.a. CHEMBL225815 92110 426.39 -6.718 5.933 8.377 1.0 1.0 20.23 4.0 5.0 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+/m1/s1 ONQRKEUAIJMULO-YBXTVTTCSA-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)O)C NPC85369 KLHRTBILXJZHSA-DJHKYUSNSA-N n.a. n.a. 11410873 603.25 -4.028 2.589 3.072 10.0 4.0 147.69 2.0 8.0 InChI=1S/C31H41NO9S/c1-16-11-30(32-24(34)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-33)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H,32,34)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1 KLHRTBILXJZHSA-DJHKYUSNSA-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=C(CS2)O NPC85661 Aristolochic Acid n.a. CHEMBL93353 2236 341.05 -4.168 2.048 3.772 8.0 1.0 108.13 3.0 4.0 InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)/p-1 BBFQZRXNYIEMAW-UHFFFAOYSA-N COc1cccc2c1cc(c1c(cc3c(c21)OCO3)C(=O)[O-])N(=O)=O NPC85689 Adenosine-3'-Monophosphate [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate CHEMBL576739 41211 347.06 -0.844 -1.298 -2.694 12.0 5.0 183.64 4.0 3.0 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 LNQVTSROQXJCDD-KQYNXXCUSA-N C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O NPC85707 Sl-0101 [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate CHEMBL240954 10459196 516.13 -4.565 2.041 2.491 12.0 4.0 182.19 7.0 4.0 InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1 SXOZSDJHGMAEGZ-IGKKHSBFSA-N CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1OC(=O)C)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC85751 Kaempferol-3-Beta-D-(6-O-Cis-P-Coumaroyl)Glucopyranoside [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL499705 10175330 594.14 -4.52 2.149 2.954 13.0 7.0 216.58 8.0 5.0 InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3-/t21-,24-,26+,27-,30+/m1/s1 DVGGLGXQSFURLP-PYFXTMFGSA-N O=C(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=C\c1ccc(cc1)O NPC85813 Linoleic Acid (9Z,12Z)-octadeca-9,12-dienoic acid CHEMBL267476 5280450 280.24 -3.192 3.411 4.597 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/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O NPC86159 Antiaroside P (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,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]phenanthrene-10-carbaldehyde CHEMBL2419859 73349184 566.27 -3.096 0.034 0.465 11.0 7.0 190.28 4.0 6.0 InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24-,25+,26+,27+,28+,29+/m1/s1 MFIXZHBJWSBQJA-YFENXAIXSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1C[C@@H](O)[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 NPC8636 BCRQIJDETOPQBA-SJORKVTESA-N n.a. n.a. n.a. 358.11 -5.156 3.076 3.257 7.0 1.0 83.45 3.0 4.0 InChI=1S/C19H18O7/c1-22-9-4-11(20)18-15(5-9)26-16-8-25-12-7-14(24-3)13(23-2)6-10(12)17(16)19(18)21/h4-7,16-17,20H,8H2,1-3H3/t16-,17+/m1/s1 BCRQIJDETOPQBA-SJORKVTESA-N COc1cc(c2c(c1)O[C@@H]1COc3cc(c(cc3[C@@H]1C2=O)OC)OC)O NPC86372 Boswellic Acid (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid CHEMBL267225 168928 456.36 -4.868 5.097 6.039 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-PONOSELZSA-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]([C@]1(C)C(=O)O)O)C NPC86469 Protopine n.a. CHEMBL486179 185559 353.13 -4.882 2.66 3.297 6.0 0.0 57.23 0.0 5.0 InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3 ZAALQOFZFANFTF-UHFFFAOYSA-N CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3 NPC86477 Wedelolactone 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one CHEMBL97453 5281813 314.04 -4.143 2.786 3.194 7.0 3.0 113.27 1.0 4.0 InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 XQDCKJKKMFWXGB-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O NPC86670 (R)-Ibuprophen (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid CHEMBL427526 114864 206.13 -3.701 3.318 3.687 2.0 1.0 37.3 4.0 1.0 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 HEFNNWSXXWATRW-SNVBAGLBSA-N CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O NPC86785 PHTDAEUHHMVZMQ-VIJSPRBVSA-N n.a. n.a. 62706357 364.19 -3.102 0.69 0.851 6.0 4.0 107.22 0.0 6.0 InChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1 PHTDAEUHHMVZMQ-VIJSPRBVSA-N CCCC[C@H]1CCCCC[C@@H](C)c2cc(c([C@@H](CCCC)CCCCC[C@@H](C)c3cc(c1c(c3)O)O)c(c2)O)O NPC86935 Calodendrolide (1aS,4S,4aS,8aS)-4-(furan-3-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one CHEMBL256319 478835 260.1 -4.103 2.658 3.262 4.0 0.0 51.97 1.0 4.0 InChI=1S/C15H16O4/c1-9-4-3-6-14(2)11(10-5-7-17-8-10)18-13(16)12-15(9,14)19-12/h4-5,7-8,11-12H,3,6H2,1-2H3/t11-,12+,14-,15+/m0/s1 RCGHAGIMQPCIRT-MYZSUADSSA-N O=C1O[C@@H](c2cocc2)[C@]2([C@]3([C@@H]1O3)C(=CCC2)C)C NPC87231 Cardamomin (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one CHEMBL378104 641785 270.09 -3.68 3.047 3.018 4.0 2.0 66.76 4.0 2.0 InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ NYSZJNUIVUBQMM-BQYQJAHWSA-N COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O NPC87250 3-O-Beta-D-Quinovopyranosylperiplogenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,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 CHEMBL400356 23642400 536.3 -3.399 1.587 2.328 9.0 6.0 152.98 3.0 6.0 InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27-,28+,29+/m1/s1 RAWRNCRYFFPACC-XQTOAQGXSA-N C[C@@H]1[C@H]([C@@H]([C@H]([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)O)O)O NPC87306 (+)-Miliusol (1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione CHEMBL382849 11956143 304.17 -4.123 2.013 2.55 4.0 0.0 60.44 4.0 2.0 InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,14,16,19H,4,6,10-11H2,1-3H3/b13-9+/t14-,16-,18+/m1/s1 LZYGZWJAFQLDDH-FWDDYHNSSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)C=CC2=O)/CCC=C(C)C NPC87351 2-Deoxycucurbitacin D (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CHEMBL493647 21597452 500.31 -4.68 2.475 2.438 6.0 3.0 111.9 4.0 4.0 InChI=1S/C30H44O6/c1-25(2,35)14-13-22(33)30(8,36)24-19(31)15-27(5)20-11-9-17-18(10-12-21(32)26(17,3)4)29(20,7)23(34)16-28(24,27)6/h9,13-14,18-20,24,31,35-36H,10-12,15-16H2,1-8H3/b14-13+/t18-,19-,20+,24+,27+,28-,29+,30+/m1/s1 KMFVVUWIGLRRLZ-NTLQYXAJSA-N O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CCC(=O)C2(C)C)C)C NPC87394 8-(2-Octylcyclopropen-1-Yl)Octanoic Acid 8-(2-octylcyclopropen-1-yl)octanoic acid CHEMBL3677268 12921 294.26 -4.583 4.074 6.66 2.0 1.0 37.3 15.0 1.0 InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21) PQRKPYLNZGDCFH-UHFFFAOYSA-N CCCCCCCCC1=C(C1)CCCCCCCC(=O)O NPC87927 Flexicanlin A n.a. CHEMBL1163550 46906485 392.22 -3.571 1.611 1.575 6.0 3.0 104.06 3.0 4.0 InChI=1S/C22H32O6/c1-11-13-8-14(24)17-21(10-28-12(2)23)7-5-6-20(3,4)15(21)9-16(25)22(17,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16+,17-,19+,21-,22+/m0/s1 OHNVJXDBOKZLFC-CFKUBGKCSA-N CC(=O)OC[C@]12CCCC([C@H]2C[C@H]([C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C NPC88203 Albopilosin A n.a. CHEMBL463148 24721136 392.22 -3.141 1.148 0.84 6.0 3.0 104.06 3.0 4.0 InChI=1S/C22H32O6/c1-11-17-13(24)8-15-21(4)7-5-6-20(3,10-28-12(2)23)14(21)9-16(25)22(15,18(11)26)19(17)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+,21+,22-/m0/s1 YUDAQISMJIMAFL-UNZHOANCSA-N C=C1[C@@H]2[C@H](C[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)O NPC88454 Sclareol (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol CHEMBL294740 163263 308.27 -5.139 4.026 4.353 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-HHUCQEJWSA-N C=C[C@@](C)(CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)O NPC88579 RBNPOMFGQQGHHO-REOHCLBHSA-N n.a. n.a. 6326776 106.03 0.083 -1.756 -1.486 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)/t2-/m0/s1 RBNPOMFGQQGHHO-REOHCLBHSA-N C([C@@H](C(=O)O)O)O NPC886 Calceolarioside A [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL481635 5273566 478.15 -1.672 0.454 1.117 11.0 7.0 186.37 9.0 3.0 InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)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 UHIGZYLCYRQESL-VJWFJHQPSA-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 NPC88803 [5,7-Dihydroxy-2-(3,4,5-Trihydroxyphenyl)-3,4-Dihydro-2H-Chromen-3-Yl] 3,4,5-Trihydroxybenzoate [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL311663 1287 458.08 -3.805 1.058 1.862 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 WMBWREPUVVBILR-UHFFFAOYSA-N c1c(cc(c(c1O)O)O)C1C(Cc2c(cc(cc2O1)O)O)OC(=O)c1cc(c(c(c1)O)O)O NPC88833 Nodosin n.a. CHEMBL510160 10248089 362.17 -4.113 1.421 1.614 6.0 2.0 93.06 0.0 5.0 InChI=1S/C20H26O6/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/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1 WZYJEEIAFBHYJS-SONIPUFESA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O NPC88868 1'-Acetoxychavicol Acetate [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate CHEMBL323727 119104 234.09 -2.746 1.751 1.868 4.0 0.0 52.6 6.0 1.0 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 JAMQIUWGGBSIKZ-ZDUSSCGKSA-N C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C NPC88923 Reserpine methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL772 5770 608.27 -5.056 3.736 4.242 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+/m1/s1 QEVHRUUCFGRFIF-MDEJGZGSSA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC NPC89630 Baccharin (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid CHEMBL511708 9947201 364.17 -4.87 4.093 5.144 4.0 1.0 63.6 9.0 2.0 InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+ BJIVLGIZOMJQRT-GXDHUFHOSA-N O=C(Oc1ccc(cc1CC=C(C)C)/C=C/C(=O)O)CCc1ccccc1 NPC8965 Tephrosin n.a. CHEMBL241806 114909 410.14 -4.834 3.844 3.885 7.0 1.0 83.45 2.0 5.0 InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 AQBZCCQCDWNNJQ-AUSIDOKSSA-N CC1(C)C=Cc2c(ccc3c2O[C@@H]2COc4cc(c(cc4[C@@]2(C3=O)O)OC)OC)O1 NPC89664 5-O-Methyl-11-O-Acetylalkannin [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate CHEMBL1097732 46833121 344.13 -3.421 2.933 4.468 6.0 3.0 96.22 5.0 2.0 InChI=1S/C19H20O6/c1-10(2)5-7-15(25-11(3)20)12-9-14(22)17-16(24-4)8-6-13(21)18(17)19(12)23/h5-6,8-9,15,21H,7H2,1-4H3/t15-/m0/s1 ZRTAPXYXXAPASQ-HNNXBMFYSA-N COc1ccc(c2c1C(=O)C=C(C2=O)[C@@H](OC(=O)C)CC=C(C)C)O NPC89769 ZQHYKVKNPWDQSL-XGRCMKMKSA-N n.a. CHEMBL94350 3048356 321.21 -3.525 3.882 4.525 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+/m1/s1 ZQHYKVKNPWDQSL-XGRCMKMKSA-N Oc1ccc2c(c1)[C@@]1(C)CCN([C@@H](C2)[C@H]1C)CCc1ccccc1 NPC89860 Oridonin n.a. CHEMBL454570 15923208 364.19 -4.106 0.851 1.187 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-BAFGBBEMSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC90150 (+)-Pachysamine B N-[(3R,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-dimethylbut-2-enamide CHEMBL464782 12313879 442.39 -5.12 5.131 6.786 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+/m0/s1 AMPGFGUJCWGBEW-BXEZMNAOSA-N CC(=CC(=O)N(C)[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)CC[C@H]23)C1)C NPC90318 2-(3,4-Dihydroxyphenyl)Ethanol 1-O-[Beta-D-Apiofuranosyl-(1-6)-Beta-D-Glucopyranoside] (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]oxane-3,4,5-triol CHEMBL376387 11503277 448.16 -1.271 -1.041 -1.449 12.0 8.0 198.76 8.0 3.0 InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-4-3-9-1-2-10(21)11(22)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 LBHKVQMODMELAS-OTCFHACESA-N c1cc(c(cc1CCO[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)O NPC90478 JGSARLDLIJGVTE-MBNYWOFBSA-N n.a. n.a. 5904 334.1 -2.956 0.94 2.148 6.0 2.0 86.71 5.0 3.0 InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 JGSARLDLIJGVTE-MBNYWOFBSA-N CC1(C)[C@H](C(=O)O)N2C(=O)[C@H]([C@H]2S1)N=C(Cc1ccccc1)O NPC90497 Mucusisoflavone A 3-[3-[(E)-2-[(1S,2S)-2-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one CHEMBL1812483 53344646 672.2 -3.218 2.798 6.801 10.0 6.0 181.8 5.0 7.0 InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1 UXLMHNXEKOQLBQ-DCAFODOZSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)/C=C/[C@]1(C)CCC(=C[C@@H]1c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C)O NPC90652 (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-Pentamethyl-17-[(2S,4R,5S)-4,5,6-Trihydroxy-6-Methylheptan-2-Yl]-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1508930 12004524 474.37 -4.482 4.424 4.999 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-QBLSGNHRSA-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 NPC90693 NAEWXXDGBKTIMN-UHFFFAOYSA-N n.a. CHEMBL1702179 2921 493.28 -3.683 2.808 3.246 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) NAEWXXDGBKTIMN-UHFFFAOYSA-N CC(=O)OC1C=CC(C)(O)CC(CC=CC2C31C(=NC(C3C(C)C(=C)C2O)Cc1ccccc1)O)C NPC90819 Acevaltrate [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate CHEMBL563350 65717 480.2 -3.869 2.177 2.579 10.0 0.0 126.96 13.0 3.0 InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 FWKBQAVMKVZEOT-STCFVSJZSA-N CC(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 NPC90820 TWCBVLWZBWYIRW-KBPBESRZSA-N n.a. n.a. 102317578 325.13 -2.488 2.596 2.499 5.0 1.0 51.16 1.0 5.0 InChI=1S/C19H19NO4/c1-20-13-5-10-3-4-15(22-2)19(21)18(10)14(20)6-11-7-16-17(8-12(11)13)24-9-23-16/h3-4,7-8,13-14,21H,5-6,9H2,1-2H3/t13-,14-/m0/s1 TWCBVLWZBWYIRW-KBPBESRZSA-N CN1[C@H]2Cc3ccc(c(c3[C@@H]1Cc1cc3c(cc21)OCO3)O)OC NPC90844 Hypoestestatin 1 (13aS)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL483423 12019847 363.18 -5.515 3.533 4.735 4.0 0.0 30.93 3.0 5.0 InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m0/s1 NCVWJDISIZHFQS-AWEZNQCLSA-N COc1ccc2c(c1)c1cc(c(cc1c1C[C@@H]3CCCN3Cc21)OC)OC NPC91 Asclepin n.a. CHEMBL445086 441844 574.28 -4.092 2.575 3.661 10.0 3.0 144.89 4.0 7.0 InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1 OXKMZIABKYHLAR-SVDYBJNLSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C NPC91204 Cylindrocyclophane C2 n.a. CHEMBL1224863 46939426 636.33 -2.534 5.807 9.086 5.0 5.0 101.15 7.0 6.0 InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1 NEHSJAVXGQMVJK-JSTSWHIPSA-N CCCC[C@H]1CCCC[C@H](C)Cc2cc(c([C@H](CCCC[C@H](C)[C@H](c3cc(c1c(c3)O)O)O)CCCC(Cl)Cl)c(c2)O)O NPC91478 Anthraflavicacid 2,6-dihydroxyanthracene-9,10-dione CHEMBL298398 6776 240.04 -4.681 2.631 2.904 4.0 2.0 74.6 0.0 3.0 InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H APAJFZPFBHMFQR-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O NPC91492 Dalbergin 6-hydroxy-7-methoxy-4-phenylchromen-2-one CHEMBL1829658 442768 268.07 -3.713 2.959 2.924 4.0 1.0 59.67 2.0 3.0 InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3 AZELSOYQOIUPBZ-UHFFFAOYSA-N COc1cc2c(cc1O)c(cc(=O)o2)c1ccccc1 NPC91495 Arachidonic Acid (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid CHEMBL15594 444899 304.24 -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- YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O NPC91546 Phelligridin D 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione CHEMBL218423 10339712 380.05 -3.77 2.069 2.741 8.0 4.0 141.34 2.0 4.0 InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+ KKEIHFGUYDHUBS-HNQUOIGGSA-N Oc1ccc(cc1O)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O NPC91694 Vitexdoin C 7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde CHEMBL1079038 44478949 324.1 -4.49 3.15 3.475 5.0 2.0 75.99 4.0 3.0 InChI=1S/C19H16O5/c1-23-17-8-12(5-6-15(17)21)19-13(10-20)4-3-11-7-18(24-2)16(22)9-14(11)19/h3-10,21-22H,1-2H3 TWPBLWBNALQAFO-UHFFFAOYSA-N COc1cc(ccc1O)c1c(ccc2cc(c(cc12)O)OC)C=O NPC91820 (+)-Goniobutenolide A (5Z)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one CHEMBL3774532 10998863 232.07 -1.886 1.149 1.354 4.0 2.0 70.67 4.0 2.0 InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8-/t11-,13+/m0/s1 XDLSRIVPCBODNQ-RJSMLTLRSA-N O[C@H]([C@@H](c1ccccc1)O)/C=C\1/C=CC(=O)O1 NPC92075 VHWHNZUORPFYQI-UHFFFAOYSA-N n.a. n.a. 14237659 422.17 -2.63 3.124 6.281 6.0 4.0 111.13 5.0 3.0 InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 VHWHNZUORPFYQI-UHFFFAOYSA-N CC(=CCc1c(ccc(c2coc3c(CC=C(C)C)c(cc(c3c2=O)O)O)c1O)O)C NPC92111 5-Meo-Dmt 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine CHEMBL7257 1832 218.14 -1.88 1.873 2.303 3.0 1.0 28.26 4.0 2.0 InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 ZSTKHSQDNIGFLM-UHFFFAOYSA-N CN(C)CCc1c[nH]c2ccc(cc12)OC NPC92299 PJGMIZSCETWMLA-KIUGYLFESA-N n.a. n.a. 59595168 400.19 -3.891 1.962 2.18 6.0 1.0 93.81 2.0 5.0 InChI=1S/C37H60O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-44H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30-,33-,34-,35-,36+,37-/m1/s1 PJGMIZSCETWMLA-KIUGYLFESA-N C[C@@H]1C[C@H]([C@H](C(C)(C)O)OC(=O)C)O[C@@]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)[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O NPC92403 Sennoside B (9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,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 CHEMBL445268 91440 862.2 -4.638 1.025 2.491 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-AIFLABODSA-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)[C@H]1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC92541 (14As)-3,6,7-Trimethoxy-11,12,13,14,14A,15-Hexahydro-9H-Phenanthro[9,10-B]Quinolizine (14aS)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine CHEMBL1958070 52939850 377.2 -5.977 3.708 5.193 4.0 0.0 30.93 3.0 5.0 InChI=1S/C24H27NO3/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m0/s1 ANTGAFQZQJMDNP-HNNXBMFYSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2C[C@@H]2CCCCN2C1)OC NPC92730 Bisphenol A 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol CHEMBL418971 6623 228.12 -3.277 3.617 3.487 2.0 2.0 40.46 2.0 2.0 InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 IISBACLAFKSPIT-UHFFFAOYSA-N CC(c1ccc(cc1)O)(c1ccc(cc1)O)C NPC92754 Propyl Benzoate propyl benzoate CHEMBL1355077 16846 164.08 -2.992 3.083 3.088 2.0 0.0 26.3 4.0 1.0 InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 UDEWPOVQBGFNGE-UHFFFAOYSA-N CCCOC(=O)c1ccccc1 NPC92815 "Kaempferol-3-O-(3'',4\\""-Diacetyl-2\\"",6\\""-Di-E-P-Coumaroyl)-Glucoside" [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3628130 10328097 824.2 -4.208 2.418 4.737 17.0 5.0 255.02 16.0 6.0 InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)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 IFLHDGGEJKVLAF-FEMPFSAESA-N CC(=O)O[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(cc2)O)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O NPC92830 7-Hydroxy-8-Methoxychromen-2-One 7-hydroxy-8-methoxychromen-2-one CHEMBL2331585 5316302 192.04 -2.267 1.271 1.198 4.0 1.0 59.67 1.0 2.0 InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 HAQWEMHXSIRYBE-UHFFFAOYSA-N COc1c(ccc2ccc(=O)oc12)O NPC92898 DSTCZBGJCUOFLM-SXNKARFESA-N n.a. n.a. 124511085 586.42 -4.106 5.454 8.541 6.0 3.0 104.06 17.0 4.0 InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,32-,35+,36-/m1/s1 DSTCZBGJCUOFLM-SXNKARFESA-N CCCCCCCCCCCCCCCC(=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 NPC93219 Demethylsuberosin 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one CHEMBL502689 5316525 230.09 -3.248 2.863 3.349 3.0 1.0 50.44 2.0 2.0 InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 FIDUIAPDSKSUGO-UHFFFAOYSA-N CC(=CCc1cc2ccc(=O)oc2cc1O)C NPC93241 Tanshinone I 1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL363535 114917 276.08 -6.828 3.34 4.234 3.0 0.0 47.28 0.0 4.0 InChI=1S/C18H12O3/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/h3-8H,1-2H3 AIGAZQPHXLWMOJ-UHFFFAOYSA-N Cc1cccc2c1ccc1-c3c(c(C)co3)C(=O)C(=O)c21 NPC93365 Aristeromycin (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol CHEMBL49935 65269 265.12 -1.659 -0.597 -1.974 8.0 5.0 131.04 2.0 3.0 InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1 UGRNVLGKAGREKS-GCXDCGAKSA-N C1[C@H](CO)[C@H]([C@H]([C@@H]1n1cnc2c(N)ncnc12)O)O NPC93416 VPSWGLHADLBZCW-CSJYPWDASA-N n.a. CHEMBL447912 42601447 548.26 -3.651 1.213 2.215 10.0 5.0 159.05 2.0 7.0 InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-19(27(16,13-30)11-21(20)39-29)10-22(31)26(2)17(5-6-28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1 VPSWGLHADLBZCW-CSJYPWDASA-N C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]1C[C@@H]3CC[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@H]1O2)C=O)O)O NPC93556 QDKLRKZQSOQWJQ-AKAMJVKKSA-N n.a. n.a. n.a. 602.36 -4.173 5.565 8.547 6.0 2.0 108.74 11.0 3.0 InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m1/s1 QDKLRKZQSOQWJQ-AKAMJVKKSA-N CC(=CC[C@H](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)C)C NPC93610 Manassantin B (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol CHEMBL461308 10439828 716.32 -6.945 4.693 6.645 11.0 2.0 123.53 14.0 6.0 InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 GSWZMFDCPMPHDL-FZBBBUCASA-N C[C@@H]1[C@@H](C)[C@@H](c2ccc(c(c2)OC)O[C@H](C)[C@@H](c2ccc3c(c2)OCO3)O)O[C@@H]1c1ccc(c(c1)OC)O[C@H](C)[C@@H](c1ccc(c(c1)OC)OC)O NPC93653 6-Methoxy-1-Methyl-2-Phenylquinolin-4-One 6-methoxy-1-methyl-2-phenylquinolin-4-one CHEMBL1415524 622180 265.11 -4.529 3.138 3.225 3.0 0.0 31.23 2.0 3.0 InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3 GFUAPSNFZWUMBP-UHFFFAOYSA-N Cn1c2ccc(cc2c(=O)cc1c1ccccc1)OC NPC93685 Resiniferatoxin n.a. CHEMBL448382 44564218 628.27 -5.021 4.198 4.651 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-GGIHZKEUSA-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]1OC(Cc1ccccc1)(O2)O4 NPC93730 Flavonol 3-hydroxy-2-phenylchromen-4-one CHEMBL294009 11349 238.06 -3.781 2.658 3.566 3.0 1.0 50.44 1.0 3.0 InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H HVQAJTFOCKOKIN-UHFFFAOYSA-N O=c1c(O)c(oc2c1cccc2)c1ccccc1 NPC93739 Physodic Acid 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid CHEMBL171637 65751 470.19 -3.527 3.521 6.132 8.0 3.0 130.36 11.0 3.0 InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31) KVTYWHGIZSCFLG-UHFFFAOYSA-N CCCCCC(=O)Cc1cc(cc2c1C(=O)Oc1cc(c(c(CCCCC)c1O2)C(=O)O)O)O NPC93744 22Beta-Senecioyloxy-3-Oxo-Olean-12-En-28-Oic Acid (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid CHEMBL2413418 15560077 552.38 -5.44 4.798 6.527 5.0 1.0 80.67 4.0 5.0 InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 VYPAPFHUHDWCBI-QQAPFUPGSA-N CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C NPC93783 Saucerneol Methyl Ether (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol CHEMBL3105545 10030510 552.27 -6.384 4.425 5.564 8.0 1.0 84.84 11.0 4.0 InChI=1S/C32H40O8/c1-18-19(2)32(40-31(18)22-10-13-25(35-5)28(16-22)37-7)23-11-14-26(29(17-23)38-8)39-20(3)30(33)21-9-12-24(34-4)27(15-21)36-6/h9-20,30-33H,1-8H3/t18-,19-,20-,30+,31+,32+/m1/s1 JYXVAMLAJSGCDL-PLCQSOOISA-N C[C@@H]1[C@@H](C)[C@@H](c2ccc(c(c2)OC)O[C@H](C)[C@@H](c2ccc(c(c2)OC)OC)O)O[C@@H]1c1ccc(c(c1)OC)OC NPC93882 Nonivamide N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide CHEMBL75124 2998 293.2 -3.266 3.582 3.647 4.0 2.0 58.56 11.0 1.0 InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) RGOVYLWUIBMPGK-UHFFFAOYSA-N CCCCCCCCC(=NCc1ccc(c(c1)OC)O)O NPC93962 Licoricidin 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL1929043 480865 424.22 -3.065 4.1 7.052 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)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1 GBRZTUJCDFSIHM-KRWDZBQOSA-N CC(=CCc1c(ccc([C@H]2Cc3c(cc(c(CC=C(C)C)c3OC)O)OC2)c1O)O)C NPC94141 Ponicidin n.a. CHEMBL401207 44445768 362.17 -4.281 1.058 1.691 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-AQWYIEOXSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@@H]2OC1[C@@]23[C@H](O)CCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C NPC94167 Riboflavin 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione CHEMBL1534 493570 376.14 -3.627 -0.032 -0.379 10.0 5.0 161.56 5.0 3.0 InChI=1S/C17H20N4O6/c1-7-3-9-10(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/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N Cc1cc2c(cc1C)n(C[C@@H]([C@@H]([C@@H](CO)O)O)O)c1-c(c(nc(=O)n1)O)n2 NPC94319 Streptomycin 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-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine CHEMBL372795 19649 581.27 -1.111 -1.383 -2.968 19.0 16.0 336.43 9.0 3.0 InChI=1S/C21H39N7O12/c1-5-21(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/h4-18,26,29,31-36H,3H2,1-2H3,(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 UCSJYZPVAKXKNQ-HZYVHMACSA-N 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)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC NPC94337 Gnf-Pf-1841 (1aR,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one CHEMBL586685 177175 248.14 -4.188 1.14 1.44 3.0 1.0 49.83 1.0 3.0 InChI=1S/C15H20O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11,13,16H,1,5-6H2,2-4H3/t9-,11+,13+,14+,15-/m0/s1 PCBDXYONDOCJPR-OANMRLRGSA-N C=C(C)[C@]12C(=O)C=C3CC[C@H]([C@H](C)[C@@]3(C)[C@H]1O2)O NPC94743 Sorgoleone-362 2-hydroxy-5-methoxy-3-[(Z)-pentadec-8-enyl]cyclohexa-2,5-diene-1,4-dione CHEMBL2269076 76312344 362.25 -3.822 3.973 5.634 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/h8-9,17,24H,3-7,10-16H2,1-2H3/b9-8- IMXHPKHAMOJQHL-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC95075 (-)-Antofine (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL228286 639288 363.18 -5.827 3.638 4.913 4.0 0.0 30.93 3.0 5.0 InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1 NCVWJDISIZHFQS-CQSZACIVSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCC[C@@H]2C1)OC NPC95126 15-Hydroxydehydroabietic Acid (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid CHEMBL598566 14487943 316.2 -3.634 2.291 3.527 3.0 2.0 57.53 2.0 3.0 InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1 ILQLITDRYFHAGM-NSISKUIASA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C NPC95162 Fraxetin 7,8-dihydroxy-6-methoxychromen-2-one CHEMBL54909 5273569 208.04 -1.887 0.346 0.528 5.0 2.0 79.9 1.0 2.0 InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 HAVWRBANWNTOJX-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(c1O)O NPC95309 Methyl 2,4-Dihydroxybenzoate methyl 2,4-dihydroxybenzoate CHEMBL486026 16523 168.04 -1.636 1.713 1.928 4.0 2.0 66.76 2.0 1.0 InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3 IIFCLXHRIYTHPV-UHFFFAOYSA-N COC(=O)c1ccc(cc1O)O NPC95412 Antimycin A [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate CHEMBL211501 14957 548.27 -3.941 2.932 5.373 11.0 3.0 157.33 14.0 2.0 InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 UIFFUZWRFRDZJC-SBOOETFBSA-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)CC(C)C NPC95567 Fraxinellone (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL257170 124039 232.11 -4.133 2.228 2.964 3.0 0.0 39.44 1.0 3.0 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1 XYYAFLHHHZVPRN-GXTWGEPZSA-N CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1 NPC95589 Spermine N,N'-bis(3-aminopropyl)butane-1,4-diamine CHEMBL23194 1103 202.22 0.662 -2.366 -1.217 4.0 6.0 76.1 11.0 0.0 InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N NCCCNCCCCNCCCN NPC95716 Effusol 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol CHEMBL205119 100801 252.12 -4.373 3.489 4.435 2.0 2.0 40.46 1.0 3.0 InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3 GEXAPRXWKRZPCK-UHFFFAOYSA-N C=Cc1cc(cc2CCc3c(C)c(ccc3-c12)O)O NPC95868 2,3-Diphenylcycloprop-2-En-1-One 2,3-diphenylcycloprop-2-en-1-one CHEMBL1373467 65057 206.07 -3.513 1.851 2.923 1.0 0.0 17.07 2.0 3.0 InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H HCIBTBXNLVOFER-UHFFFAOYSA-N O=C1C(=C1c1ccccc1)c1ccccc1 NPC95898 NBMOVCYIGUDQJE-UHFFFAOYSA-N n.a. CHEMBL1987496 n.a. 244.05 -4.353 1.358 0.193 6.0 2.0 94.34 0.0 3.0 InChI=1S/C12H8N2O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H NBMOVCYIGUDQJE-UHFFFAOYSA-N Oc1cccc2c1n(=O)c1c(n2=O)c(O)ccc1 NPC95920 KWVISVAMQJWJSZ-VKROHFNGSA-N n.a. CHEMBL518252 442985 413.33 -4.895 4.373 5.253 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-VKROHFNGSA-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=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC96010 Jervine (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one CHEMBL186779 10098 425.29 -4.823 3.809 4.249 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-DNMILWOZSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C NPC96018 NGTKNGCMLMBFOQ-AUXLPMKMSA-N n.a. n.a. n.a. 436.17 -1.655 0.406 0.227 9.0 1.0 128.73 8.0 3.0 InChI=1S/C22H28O9/c1-11-7-16-19(12(2)20(26)29-16)17(30-21(27)14(10-24)5-6-23)9-22(4)18(31-22)8-15(11)28-13(3)25/h5,7,15-19,23-24H,2,6,8-10H2,1,3-4H3/b11-7-,14-5+/t15-,16+,17+,18+,19-,22+/m0/s1 NGTKNGCMLMBFOQ-AUXLPMKMSA-N C/C/1=C/[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H](C[C@]2(C)[C@@H](C[C@@H]1OC(=O)C)O2)OC(=O)/C(=C/CO)/CO NPC9609 Centaureidin 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one CHEMBL77552 5315773 360.08 -3.806 2.409 2.667 8.0 3.0 118.59 4.0 3.0 InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 BZXULYMZYPRZOG-UHFFFAOYSA-N COc1ccc(cc1O)c1c(c(=O)c2c(cc(c(c2O)OC)O)o1)OC NPC96102 Tryptamine 2-(1H-indol-3-yl)ethanamine CHEMBL6640 1150 160.1 -0.467 0.771 1.499 2.0 3.0 41.81 2.0 2.0 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N NCCc1c[nH]c2c1cccc2 NPC96216 Kayeassamin G 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL489072 25141331 388.19 -3.86 2.768 4.415 6.0 3.0 107.97 7.0 2.0 InChI=1S/C22H28O6/c1-6-15(23)14-10-17(25)28-22-13(8-7-11(2)3)20(26)19(21(27)18(14)22)16(24)9-12(4)5/h7,10,12,15,23,26-27H,6,8-9H2,1-5H3/t15-/m0/s1 BTFZDVPXMARYML-HNNXBMFYSA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C(=O)CC(C)C)c(c2CC=C(C)C)O)O NPC96224 N-(4-Hydroxyphenethyl)Cinnamamide (E)-N-[2-(4-hydroxyphenyl)ethyl]-3-phenylprop-2-enamide CHEMBL417389 5315911 267.13 -3.558 3.329 2.87 3.0 2.0 49.33 6.0 2.0 InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ KGOYCHSKGXJDND-DHZHZOJOSA-N c1ccc(cc1)/C=C/C(=NCCc1ccc(cc1)O)O NPC96294 Scopolin 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CHEMBL225024 439514 354.1 -1.964 -0.379 -0.371 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-/m1/s1 SGTCGCCQZOUMJJ-YMILTQATSA-N COc1cc2ccc(=O)oc2cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O NPC96333 Epinodosin n.a. CHEMBL1081333 9975896 362.17 -3.992 1.828 1.748 6.0 2.0 93.06 0.0 5.0 InChI=1S/C20H26O6/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/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,16-,19+,20+/m1/s1 WZYJEEIAFBHYJS-YXZSDFPZSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@@](C2)(C1=O)C(=O)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)OC[C@@]312)O NPC9639 5-Methyl-1H-Imidazole 5-methyl-1H-imidazole CHEMBL1230309 13195 82.05 0.91 -0.135 0.171 2.0 1.0 28.68 0.0 1.0 InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) XLSZMDLNRCVEIJ-UHFFFAOYSA-N Cc1cnc[nH]1 NPC96565 Kuwanon C 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL518543 5481958 422.17 -2.649 3.582 6.207 6.0 4.0 111.13 5.0 3.0 InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3 UWQYBLOHTQWSQD-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1ccc(cc1O)O)C NPC96619 2-Methylbuta-1,3-Diene 2-methylbuta-1,3-diene CHEMBL1566132 6557 68.06 -2.19 1.316 2.244 0.0 0.0 0.0 1.0 0.0 InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 RRHGJUQNOFWUDK-UHFFFAOYSA-N C=CC(=C)C NPC96731 Daphniyunnine D n.a. CHEMBL520591 11709882 341.2 -3.96 1.973 2.019 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-QXLLIFFRSA-N C[C@@H]1CN2C[C@@H]3[C@@]4([C@H]2C[C@H]1C(=O)[C@]14CC[C@@]2(C1=C(CC3)C(=O)C2)O)C NPC96739 NFSCEXJSMYPVGG-BACQOSNCSA-N n.a. CHEMBL1813584 16760073 432.21 -4.052 2.119 2.913 7.0 2.0 110.13 5.0 4.0 InChI=1S/C24H32O7/c1-12-7-18-22(28,20(12)27)10-16(11-30-14(3)25)8-17-19-21(5,6)23(19,31-15(4)26)9-13(2)24(17,18)29/h7-8,13,17-19,28-29H,9-11H2,1-6H3/t13-,17+,18-,19-,22-,23+,24-/m1/s1 NFSCEXJSMYPVGG-BACQOSNCSA-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)C)(C1=O)O NPC9678 Squamocin (2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one CHEMBL41177 441612 622.48 -5.819 5.07 9.081 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+/m0/s1 DAEFUOXKPZLQMM-AUDZWCKFSA-N CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O NPC96835 Phenanthrene phenanthrene CHEMBL46730 995 178.08 -5.966 3.995 4.48 0.0 0.0 0.0 0.0 3.0 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H YNPNZTXNASCQKK-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1cc2 NPC96940 Dronabinol (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol CHEMBL465 16078 314.22 -2.692 5.323 7.504 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-IAGOWNOFSA-N CCCCCc1cc(c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1)O NPC97002 BWKYBGRKQMTOQL-MPOFNYKTSA-N n.a. CHEMBL2408398 56926890 676.27 -3.161 1.418 1.61 14.0 3.0 208.02 6.0 8.0 InChI=1S/C34H44O14/c1-10-17-20(32(7)33(8,42)29(41)48-34(32)26(10)47-34)23(40)18-16-19(25(43-11(2)35)28(31(17,18)6)45-13(4)37)30(5)14(21(38)22(16)39)9-15-24(46-15)27(30)44-12(3)36/h10,14-20,22-28,39-40,42H,9H2,1-8H3/t10-,14+,15-,16-,17-,18+,19+,20-,22+,23+,24-,25-,26-,27-,28-,30-,31+,32-,33+,34+/m0/s1 BWKYBGRKQMTOQL-MPOFNYKTSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)[C@@H]4O[C@@]54[C@]([C@@H]1[C@@H]3O)(C)[C@](C)(O)C(=O)O5)[C@@H](O)C(=O)[C@@H]1[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1 NPC97260 Actein n.a. CHEMBL3391990 10032468 676.38 -4.704 3.635 3.933 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-PSDKAYTQSA-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@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC9743 (+)-Epitaxifolin (2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL9249 443758 304.06 -2.662 -0.142 0.449 7.0 5.0 127.45 1.0 3.0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 CXQWRCVTCMQVQX-GJZGRUSLSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O NPC97432 Pelargonidin Chloride 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride CHEMBL591036 67249 270.05 -3.377 3.189 3.24 5.0 3.0 95.05 1.0 3.0 InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H YPVZJXMTXCOTJN-UHFFFAOYSA-N c1cc(ccc1c1c(cc2c(cc(cc2[o+]1)O)O)[O-])O.Cl NPC97444 Tartrate (2R,3R)-2,3-dihydroxybutanedioic acid CHEMBL1236315 444305 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-/m1/s1 FEWJPZIEWOKRBE-JCYAYHJZSA-N O[C@H]([C@H](C(=O)O)O)C(=O)O NPC97487 Periplogenin 3-[(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]-2H-furan-5-one CHEMBL460768 10574 390.24 -3.584 1.928 2.649 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/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1 QJPCKAJTLHDNCS-FBAXFMHRSA-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]2C1=CC(=O)OC1)C)C NPC97523 Hirtellanine A n.a. CHEMBL561435 44511307 380.09 -3.543 3.03 4.36 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(19(9)25-3)18(24)16-10-6-11(22)12(23)7-13(10)26-20(16)27-15/h4-8,22-23H,1-3H3 IIPPFLXNSSHPQF-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)oc2c1cc(O)c(c2)O)(C)C NPC97700 Gitonin n.a. CHEMBL505764 44584313 1034.53 -2.76 1.595 0.431 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-IHUGAGLBSA-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 NPC97811 Para-Methoxyamphetamine 1-(4-methoxyphenyl)propan-2-amine CHEMBL278663 31721 165.12 -2.7 1.338 1.765 2.0 2.0 35.25 3.0 1.0 InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3 NEGYEDYHPHMHGK-UHFFFAOYSA-N CC(Cc1ccc(cc1)OC)N NPC97870 Esatenolol 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide CHEMBL343633 175540 266.16 -1.008 0.403 0.48 5.0 4.0 84.58 8.0 1.0 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/p+1/t12-/m0/s1 METKIMKYRPQLGS-LBPRGKRZSA-N CC(C)NC[C@@H](COc1ccc(cc1)CC(=[NH2+])O)O NPC97908 Bruceine D n.a. CHEMBL477693 122784 410.16 -3.627 -0.317 0.275 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-DFEKUIMESA-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@@H](O)[C@@H]([C@@]3(OC4)C)O)O)O)C)O NPC97913 Kadsuracoccinic Acid A (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid CHEMBL515069 24850148 468.32 -4.074 4.323 6.242 4.0 2.0 74.6 8.0 3.0 InChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-,23-20-/t22-,25+,28-,29+,30-/m0/s1 QOIBKZDJHBYYMX-AVNVPESYSA-N C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)/C(=C(/C)\CC/C=C(/C)\C(=O)O)/CC[C@@]23C)[C@@]1(C)CCC(=O)O NPC98098 Maleic Acid (Z)-but-2-enedioic acid CHEMBL539648 444266 116.01 0.52 -0.129 0.12 4.0 2.0 74.6 2.0 0.0 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- VZCYOOQTPOCHFL-UPHRSURJSA-N OC(=O)/C=C\C(=O)O NPC9812 Pseudolaric Acid A n.a. CHEMBL222473 6436278 388.19 -3.457 1.28 2.484 6.0 1.0 89.9 5.0 3.0 InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1 GOHMRMDXUXWCDQ-MPVZDDSSSA-N CC1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C NPC98187 Epipachysamine B 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]pyridine-3-carboxamide CHEMBL2087209 70688998 451.36 -2.287 4.56 5.626 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-QECVUFATSA-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(c1cccnc1)O)C)C NPC98371 Staurosporine n.a. CHEMBL388978 44259 466.2 -7.543 3.639 5.516 7.0 2.0 69.45 2.0 8.0 InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 HKSZLNNOFSGOKW-FYTWVXJKSA-N CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CN=C1O NPC98372 Sid144211372 2,6-ditert-butyl-4-methoxyphenol CHEMBL98253 10269 236.18 -4.936 3.936 4.585 2.0 1.0 29.46 3.0 1.0 InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3 SLUKQUGVTITNSY-UHFFFAOYSA-N COc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C NPC9848 Gibberellin A3 n.a. CHEMBL1232952 6466 346.14 -3.18 -0.341 0.49 6.0 3.0 104.06 1.0 5.0 InChI=1S/C19H22O6/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/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 IXORZMNAPKEEDV-OBDJNFEBSA-N C=C1C[C@]23C[C@]1(CC[C@H]2[C@]12C=C[C@@H]([C@](C)([C@H]1[C@@H]3C(=O)[O-])C(=O)O2)O)O NPC98543 3,5-Dihydroxybenzoic Acid 3,5-dihydroxybenzoic acid CHEMBL95308 7424 154.03 -0.95 0.7 0.998 4.0 3.0 77.76 1.0 1.0 InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) UYEMGAFJOZZIFP-UHFFFAOYSA-N Oc1cc(O)cc(c1)C(=O)O NPC9856 Biscryptolepine 5-methyl-11-(5-methylindolo[3,2-b]quinolin-11-yl)indolo[3,2-b]quinoline CHEMBL518720 10457065 462.18 -8.669 5.159 7.354 4.0 0.0 35.64 1.0 8.0 InChI=1S/C32H22N4/c1-35-25-17-9-5-13-21(25)27(29-31(35)19-11-3-7-15-23(19)33-29)28-22-14-6-10-18-26(22)36(2)32-20-12-4-8-16-24(20)34-30(28)32/h3-18H,1-2H3 GPXBTNAIIIXHOX-UHFFFAOYSA-N Cn1c2ccccc2c(c2c3ccccc3n(C)c3-c2nc2ccccc32)c2-c1c1ccccc1n2 NPC98583 Procyanidin B-2 3,3'-Di-O-Gallate [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL39504 124016 882.16 -4.716 1.49 3.83 20.0 14.0 354.28 9.0 8.0 InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1 KTLUHRSHFRODPS-RIQPQZJCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC98639 Inflexanin A n.a. CHEMBL225489 13874229 376.22 -3.267 2.807 2.427 5.0 2.0 83.83 2.0 4.0 InChI=1S/C22H32O5/c1-11-13-8-14(24)18-21(5)7-6-16(27-12(2)23)20(3,4)17(21)15(25)10-22(18,9-13)19(11)26/h13-18,24-25H,1,6-10H2,2-5H3/t13-,14+,15+,16+,17-,18+,21-,22+/m1/s1 AFWHPJJUZOPPFV-FQQBCUCGSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)[C@@H](O)C[C@]13[C@H]2[C@@H](O)C[C@H](C1)C(=C)C3=O)C NPC98667 DRYDKQOPVBDZMQ-OCHURCMPSA-N n.a. CHEMBL3740350 n.a. 638.16 -3.308 0.691 2.352 14.0 4.0 220.26 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-OCHURCMPSA-N COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@@H]([C@H]([C@@]1(O2)C(=O)OC)O)C NPC98777 Rhapontin (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL109266 637213 420.14 -3.098 1.224 0.782 9.0 6.0 149.07 6.0 3.0 InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)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 GKAJCVFOJGXVIA-DXKBKAGUSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC988 Dihydrotanshinone I (1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL227075 11425923 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-/m0/s1 HARGZZNYNSYSGJ-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C NPC99428 Lecanindole B n.a. CHEMBL1087512 44605898 351.22 -4.227 2.9 3.579 3.0 2.0 53.09 0.0 5.0 InChI=1S/C23H29NO2/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/h5-8,14,24,26H,9-13H2,1-4H3/t14-,21+,22+,23+/m0/s1 JQTRPSHLFTZYHC-SESVXGAZSA-N O=C1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C NPC99557 2-Tert-Butyl-6-[(3-Tert-Butyl-2-Hydroxy-5-Methylphenyl)Methyl]-4-Methylphenol 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol CHEMBL460648 8398 340.24 -5.67 4.283 6.22 2.0 2.0 40.46 4.0 2.0 InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 KGRVJHAUYBGFFP-UHFFFAOYSA-N Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O NPC99659 Glaucine (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL228082 16754 355.18 -3.1 3.035 2.733 5.0 0.0 40.16 4.0 4.0 InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1 RUZIUYOSRDWYQF-HNNXBMFYSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)cc3CCN1C NPC99734 Ethinyl Estradiol (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol CHEMBL691 5991 296.18 -4.52 3.766 4.257 2.0 2.0 40.46 0.0 4.0 InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 BFPYWIDHMRZLRN-SLHNCBLASA-N C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O NPC99836 Sesquicannabigerol 5-pentyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol CHEMBL1823117 54669855 384.3 -3.693 5.792 8.287 2.0 2.0 40.46 12.0 1.0 InChI=1S/C26H40O2/c1-6-7-8-15-23-18-25(27)24(26(28)19-23)17-16-22(5)14-10-13-21(4)12-9-11-20(2)3/h11,13,16,18-19,27-28H,6-10,12,14-15,17H2,1-5H3/b21-13+,22-16+ WYEFRBILENQYOH-CZHHEZJISA-N CCCCCc1cc(O)c(c(c1)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NPC99864 Tacrolimus n.a. CHEMBL269732 445643 803.48 -5.094 4.462 5.256 13.0 3.0 178.36 7.0 4.0 InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 QJJXYPPXXYFBGM-LFZNUXCKSA-N C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@@H]([C@@H]2[C@H](C[C@@H](C)[C@@](C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(=C/[C@@H]3CC[C@H]([C@@H](C3)OC)O)/C)[C@H](C)[C@H](CC1=O)O)(O)O2)OC)OC NPC99957 5-Hydroxy-6-Methoxy-2-Methylchromone-7-O-Rutinoside 5-hydroxy-6-methoxy-2-methyl-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 CHEMBL564024 44139362 530.16 -1.927 -0.559 -0.337 14.0 7.0 217.97 6.0 4.0 InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3/t8-,12+,14-,15+,17+,18-,19+,20+,22+,23+/m0/s1 SBMOEJYIIKODKJ-JVBHFNPYSA-N Cc1cc(=O)c2c(cc(c(c2O)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](C)O3)O)O)O)O2)O)O)O)o1 NPC460 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9+,13-12+ VZCCETWTMQHEPK-YHTMAJSVSA-N CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O NPC472719 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C42H70O15/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/h20,22-37,43,45-53H,1,9-18H2,2-8H3/t20-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1 VHAOZWPEPOPZFA-SDTZFMSQSA-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)CC[C@@H]4[C@]3(C)C[C@@H](O)[C@@H](C4(C)C)O)C)(CCC(=O)C(=C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC481588 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C16H12N2.HI/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;/h2-10H,1H3;1H JPONSZNIDBPEJA-UHFFFAOYSA-N Cn1c2ccccc2cc2-c1c1ccccc1n2.I NPC478783 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C18H18ClN3O2/c1-2-9-24-22-12-13(14-5-3-4-6-17(14)22)10-18(23)21-16-7-8-20-11-15(16)19/h3-8,11-12H,2,9-10H2,1H3,(H,20,21,23) GXILPORWLFNGHC-UHFFFAOYSA-N CCCOn1cc(CC(=O)N=c2cc[nH]cc2Cl)c2ccccc12 NPC481841 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26) GPKJTRJOBQGKQK-UHFFFAOYSA-N CCN(CC)CCCC(C)N=c1c2ccc(cc2[nH]c2ccc(cc12)OC)Cl NPC12452 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1 XESARGFCSKSFID-FLLFQEBCSA-N C([C@@H]1[C@H]([C@H]([C@H](c2c(c(C(=O)N)n[nH]2)O)O1)O)O)O NPC334061 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C21H28O5/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/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 OIGNJSKKLXVSLS-VWUMJDOOSA-N C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@H]21)O)O NPC486517 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C134H211N37O40S6/c1-15-65(9)102-126(203)144-51-97(180)147-87-57-212-217-62-92(133(210)211)162-125(202)94-34-27-44-170(94)131(208)104(67(11)17-3)163-98(181)52-143-108(185)82(48-95(138)178)152-109(186)78(32-25-43-141-134(139)140)148-113(190)80(46-71-35-37-73(177)38-36-71)151-121(198)89-59-214-216-61-91(123(200)167-103(66(10)16-2)129(206)169-106(70(14)176)130(207)157-83(53-172)115(192)145-69(13)107(184)166-102)160-124(201)93-33-26-45-171(93)132(209)105(68(12)18-4)168-114(191)81(47-72-50-142-75-29-20-19-28-74(72)75)153-127(204)100(63(5)6)165-122(199)90(159-117(194)85(55-174)155-111(188)79(39-40-99(182)183)146-96(179)49-137)60-215-213-58-88(158-118(195)86(56-175)156-119(87)196)120(197)150-76(30-21-23-41-135)110(187)154-84(54-173)116(193)149-77(31-22-24-42-136)112(189)164-101(64(7)8)128(205)161-89/h19-20,28-29,35-38,50,63-70,76-94,100-106,142,172-177H,15-18,21-27,30-34,39-49,51-62,135-137H2,1-14H3,(H2,138,178)(H,143,185)(H,144,203)(H,145,192)(H,146,179)(H,147,180)(H,148,190)(H,149,193)(H,150,197)(H,151,198)(H,152,186)(H,153,204)(H,154,187)(H,155,188)(H,156,196)(H,157,207)(H,158,195)(H,159,194)(H,160,201)(H,161,205)(H,162,202)(H,163,181)(H,164,189)(H,165,199)(H,166,184)(H,167,200)(H,168,191)(H,169,206)(H,182,183)(H,210,211)(H4,139,140,141)/t65-,66-,67-,68-,69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1 YULKMYVXBQKDFK-PWPBMSJASA-N CC[C@H](C)[C@H]1C(=NCC(=N[C@H]2CSSC[C@@H](C(=O)O)N=C([C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)N=C(CN=C([C@H](CC(=N)O)N=C([C@H](CCCNC(=N)N)N=C([C@H](Cc3ccc(cc3)O)N=C([C@@H]3CSSC[C@@H](C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CO)C(=N[C@@H](C)C(=N1)O)O)O)O)O)N=C([C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)N=C([C@H](Cc1c[nH]c4ccccc14)N=C([C@H](C(C)C)N=C([C@H](CSSC[C@@H](C(=N[C@@H](CCCCN)C(=N[C@@H](CO)C(=N[C@@H](CCCCN)C(=N[C@@H](C(C)C)C(=N3)O)O)O)O)O)N=C([C@H](CO)N=C2O)O)N=C([C@H](CO)N=C([C@H](CCC(=O)O)N=C(CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O NPC480848 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 SDUQYLNIPVEERB-QPPQHZFASA-N c1cn([C@H]2C([C@@H]([C@@H](CO)O2)O)(F)F)c(nc1=N)O NPC483446 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C30H40O4/c1-18-14-30(34-24(18)32)15-19(16-33-30)20-8-10-27(5)22-7-6-21-25(2,3)23(31)9-11-28(21)17-29(22,28)13-12-26(20,27)4/h9,11,14,19-22H,6-8,10,12-13,15-17H2,1-5H3/t19-,20+,21-,22-,26+,27-,28-,29+,30-/m0/s1 QITDXYKBXVUNJM-UBTFUYENSA-N CC1=C[C@@]2(C[C@@H](CO2)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]65C[C@]46CC[C@]23C)OC1=O NPC38059 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 NTNWOCRCBQPEKQ-YFKPBYRVSA-N CNC(=N)NCCC[C@@H](C(=O)O)N NPC485528 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C36H26O5/c1-40-29-14-7-25(8-15-29)36(26-9-16-30(41-2)17-10-26)34-21-28(39)13-20-32(34)33-19-6-24(22-37)31(35(33)36)18-5-23-3-11-27(38)12-4-23/h3-4,6-17,19-22,38-39H,1-2H3 UTTATNZIWSODLT-UHFFFAOYSA-N COc1ccc(cc1)C1(c2ccc(cc2)OC)c2cc(ccc2-c2ccc(C=O)c(C#Cc3ccc(cc3)O)c12)O NPC472688 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C31H46O5/c1-10-21(8)26(32)25-27(33)24(23-17-22(20(6)7)13-14-30(23,9)36)28(34)31(29(25)35,15-11-18(2)3)16-12-19(4)5/h11-12,21-23,33-34,36H,6,10,13-17H2,1-5,7-9H3/t21?,22-,23+,30+/m0/s1 LVXMXPFAKOESBU-HBGBDTIESA-N CCC(C(=O)C1=C(O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)[C@H]1C[C@H](CC[C@@]1(C)O)C(=C)C)C NPC488330 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C30H29NO8/c1-6-29(2,3)21-14-17-13-18-15-24(37-22(18)16-23(17)38-27(21)34)30(4,5)39-28(35)36-12-11-31-25(32)19-9-7-8-10-20(19)26(31)33/h6-10,13-14,16,24H,1,11-12,15H2,2-5H3/t24-/m1/s1 WJLKKNANEAILGL-XMMPIXPASA-N C=CC(C)(C)c1cc2cc3C[C@H](C(C)(C)OC(=O)OCCN4C(=O)c5ccccc5C4=O)Oc3cc2oc1=O NPC347588 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3 BTFHLQRNAMSNLC-UHFFFAOYSA-N C#CCN(C)CCCOc1ccc(cc1Cl)Cl NPC65390 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C21H22N2O3/c1-3-20-9-8-16(24)23-11-10-21(19(20)23)14-6-4-5-7-15(14)22-17(21)13(12-20)18(25)26-2/h4-9,19,22H,3,10-12H2,1-2H3/t19-,20-,21-/m0/s1 GQTPVPFEACGBJK-ACRUOGEOSA-N CC[C@]12C=CC(=O)N3CC[C@@]4(c5ccccc5NC4=C(C1)C(=O)OC)[C@H]23 NPC484744 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C28H40O7/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/h6-7,15-18,20-21,31-33H,8-14H2,1-5H3/t15-,16+,17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1 RZIFJKFUVNLGTP-ZBCVZSEUSA-N C[C@H]1C[C@H]([C@@](C)([C@@]2(CC[C@]3([C@@H]4C[C@@H]5[C@@]6(CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)O5)O)O)O)OC(=O)[C@@H]1C NPC479118 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) HYAFETHFCAUJAY-UHFFFAOYSA-N CCc1ccc(CCOc2ccc(cc2)CC2C(=NC(=O)S2)O)nc1 NPC165023 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22-/t25-,26-,33-,34-,35-,36-,37+,38+/m0/s1 XISKMNBBUQQBBE-SWFQZPKUSA-N C/C=C\1/CN2CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CCN8C/C/7=C/C)c7ccccc7N(C=C([C@H]1C[C@H]23)[C@@H]45)[C@@H]69 NPC59330 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C25H32O9/c1-13(2)25(31)11-16-5-6-18(34-24(25)30)14(3)9-19-21(15(4)22(28)32-19)20(10-16)33-23(29)17(12-27)7-8-26/h5,7,9,13,18-21,26-27,31H,4,6,8,10-12H2,1-3H3/b14-9-,16-5-,17-7+/t18-,19+,20+,21-,25+/m0/s1 LVPAEFGBCPIOTJ-MKSORHJOSA-N CC(C)[C@@]1(CC2=CC[C@@H](/C(=C\[C@@H]3[C@H](C(=C)C(=O)O3)[C@@H](C2)OC(=O)/C(=C/CO)/CO)/C)OC1=O)O NPC483182 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C30H46O5/c1-20(2)8-6-9-21(3)16-24-17-23(19-33)26-12-14-30(28(26)35-24)27(10-7-15-31)25(22(4)18-32)11-13-29(30,5)34/h8,16-18,24,26-28,31,33-34H,6-7,9-15,19H2,1-5H3/b21-16-,25-22-/t24-,26-,27+,28+,29-,30-/m0/s1 UAIWZHQILBAHGX-HJZXUIQNSA-N CC(=CCC/C(=C\[C@H]1C=C(CO)[C@@H]2CC[C@]3([C@H](CCCO)/C(=C(/C)\C=O)/CC[C@]3(C)O)[C@@H]2O1)/C)C NPC483487 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) MRBDMNSDAVCSSF-UHFFFAOYSA-N Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(c1)O NPC481564 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C16H12N2.ClH/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14;/h2-10H,1H3;1H PACBZNVVTJRUCN-UHFFFAOYSA-N Cn1c2ccccc2cc2-c1c1ccccc1n2.Cl NPC488012 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C20H22ClN3O.ClH/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);1H KBTNVJNLEFHBSO-UHFFFAOYSA-N CCN(CC)Cc1cc(ccc1O)Nc1ccnc2cc(ccc12)Cl.Cl NPC478930 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) CULUWZNBISUWAS-UHFFFAOYSA-N c1ccc(cc1)CN=C(Cn1ccnc1N(=O)=O)O NPC478929 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19) JCYZMTMYPZHVBF-UHFFFAOYSA-N c1cc(ccc1[As]1SCC(CO)S1)Nc1nc(=N)[nH]c(=N)[nH]1 NPC481193 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)18-20-19-22(25)16-17-23(20)26/h5-6,16-17,19,21,24-26H,2-4,7-15,18H2,1H3/b6-5-/t21-/m0/s1 KFLUYDSQMKPXRT-RMUOZIPVSA-N CCCC/C=C\CCCCCCCCC[C@@H](Cc1cc(ccc1O)O)O NPC310909 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3 VOKSWYLNZZRQPF-UHFFFAOYSA-N CC(=CCN1CCC2(C)C(C)C1Cc1ccc(cc21)O)C NPC305648 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1 RPQXVSUAYFXFJA-HGRQIUPRSA-N C1CN2C(=N)N[C@@H](COC(=N)O)[C@H]3[C@]2(C1(O)O)NC(=N)N3 NPC74484 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m0/s1 JBQHVGSHZLWWDC-AWEZNQCLSA-N CC(C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1 NPC181718 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. 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-/m0/s1 PAZJSJFMUHDSTF-AWEZNQCLSA-N C=CCc1ccccc1OC[C@H](CNC(C)C)O NPC478575 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 VEGXETMJINRLTH-BOZYPMBZSA-N C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]1[C@@H](CC[C@@H](CN)O1)N)N)N)O NPC482298 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5) HAMNKKUPIHEESI-UHFFFAOYSA-N C(=N)(N)NN NPC136826 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C34H24O5/c35-20-22-4-17-31-30-18-15-28(39)19-32(30)34(23-5-11-26(37)12-6-23,24-7-13-27(38)14-8-24)33(31)29(22)16-3-21-1-9-25(36)10-2-21/h1-2,4-15,17-19,35-39H,20H2 OGYJQJIHZIAYCL-UHFFFAOYSA-N c1cc(ccc1C#Cc1c(ccc2-c3ccc(cc3C(c3ccc(cc3)O)(c3ccc(cc3)O)c12)O)CO)O NPC485346 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C12H14O2/c1-2-3-9-11(13)12(14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 SFNCJWNDARNDSM-UHFFFAOYSA-N CCCCC(=O)C(=O)c1ccccc1 NPC488546 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C36H34O12/c37-13-31-35(17-1-5-23(39)25(41)9-17)47-27-7-3-19(11-29(27)45-31)33-21-15-44-34(22(21)16-43-33)20-4-8-28-30(12-20)46-32(14-38)36(48-28)18-2-6-24(40)26(42)10-18/h1-12,21-22,31-42H,13-16H2/t21-,22-,31+,32+,33+,34+,35+,36+/m1/s1 WYPMKMBPHURYGT-UJKBTJQPSA-N c1cc(c(cc1[C@H]1[C@H](CO)Oc2cc(ccc2O1)[C@H]1[C@@H]2CO[C@@H](c3ccc4c(c3)O[C@@H](CO)[C@H](c3ccc(c(c3)O)O)O4)[C@@H]2CO1)O)O NPC143022 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,26H,5-7,9-10,12-13H2,1-4H3/b18-8+,19-11+,23-16-/t20-/m0/s1 HPVSJNGZYYDDMU-CHVWLSOJSA-N C/C(=C\CC/C(=C/CCc1ccoc1)/C)/CCC[C@H](C)/C=C\1/C(=C(C)C(=O)O1)O NPC478081 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C40H48N4O3/c1-5-22-13-21-14-31-37-25(11-12-44(20-21)39(22)31)27-18-35(46-3)28(16-33(27)43-37)29-15-26-23(6-2)19-41-34(36(26)40(45)47-4)17-30-24-9-7-8-10-32(24)42-38(29)30/h6-10,16,18,21-22,26,29,31,34,36,39,41-43H,5,11-15,17,19-20H2,1-4H3/b23-6-/t21-,22-,26+,29+,31-,34-,36-,39-/m0/s1 LOPRZRPYZZZEJR-HQPKZWAQSA-N CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]\\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)NC/C7=C/C)C(=O)OC NPC478080 n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. n.a. InChI=1S/C42H52N4O4/c1-6-24-14-23-15-32-38-27(12-13-46(20-23)40(24)32)28-18-36(49-4)29(17-35(28)44-38)30-16-33-25(7-2)21-45(3)37(42(33,22-47)41(48)50-5)19-31-26-10-8-9-11-34(26)43-39(30)31/h7-11,17-18,23-24,30,32-33,37,40,43-44,47H,6,12-16,19-22H2,1-5H3/b25-7-/t23-,24-,30+,32-,33+,37-,40-,42-/m0/s1 FEQZUIYQDAAUOE-UMXRBDIUSA-N CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]7/C(=C\\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C