np_id formula mw alogp mlogp xlogp hba hbd psa rotatable_bond rings heavy_atom lipinski_failure standard_inchi standard_inchi_key canonical_smiles NPC100002 CH2Br2 171.85 1.4959 1.35 2.195 0 0 0 2 0 3 0 InChI=1S/CH2Br2/c2-1-3/h1H2 FJBFPHVGVWTDIP-UHFFFAOYSA-N BrCBr NPC100017 C32H42O10 586.28 -0.6429 3.88 2.722 10 3 144.28 18 6 42 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@](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 NPC100039 C8H8O 120.06 0.4496 2.23 3.403 1 0 17.07 2 1 9 0 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 FXLOVSHXALFLKQ-UHFFFAOYSA-N O=Cc1ccc(cc1)C NPC100048 C46H74O17 898.49 -2.3983 4.65 3.407 17 9 255.91 25 9 63 2 InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)57-20-45)60-40-36(62-38-33(53)31(51)26(17-48)59-38)35(24(49)18-56-40)61-39-34(54)32(52)30(50)25(16-47)58-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,39-,40-,42-,43+,44-,45-,46-/m0/s1 RANQPHKSRUUPKK-GPUGMLHBSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)C[C@@H](O1)C=C(C)C)C)C NPC100049 C32H22O10 566.12 -2.952 3.88 3.34 2 4 151.98 11 6 42 0 InChI=1S/C32H22O10/c1-39-18-10-21(35)30-22(36)12-26(41-28(30)11-18)16-5-8-20(34)19(9-16)29-27(40-2)14-24(38)31-23(37)13-25(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-35,38H,1-2H3 SVIMIMQAVRQGEK-UHFFFAOYSA-N COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)OC)oc(cc2=O)c1ccc(cc1)O NPC10005 C46H80O2 664.62 -0.2771 6.3 19.936 2 0 26.3 25 5 48 2 InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37+,38-,39+,43-,44+,45-,46-/m1/s1 VFSRKCNYYCXRGI-AQLGBOJESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@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 NPC100067 C25H28O4 392.20 2.4712 3.77 5.704 1 3 77.76 14 2 29 1 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 NPC100078 C28H42O7 490.29 -0.4896 3.77 3.399 7 3 105.45 8 7 35 0 InChI=1S/C28H42O7/c1-13-10-28(35-24(13,2)3)26(5)22-20(33-28)9-16-15-7-6-14-8-17(29)18(30)11-25(14,4)21(15)19(31)12-27(16,22)23(32)34-26/h13-22,29-31H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22+,25-,26+,27+,28-/m0/s1 XRLDSQWGEQUZHL-JPTLKCMGSA-N O[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23[C@H]1C[C@H]1[C@@H]3[C@](OC2=O)(C)[C@]2(O1)C[C@@H](C(O2)(C)C)C NPC100079 C21H18NO4 348.12 -1.7479 3.22 3.37 0 0 40.8 5 5 26 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 NPC100096 C18H20O4 300.14 -0.1804 3 3.746 4 3 77.76 11 0 22 0 InChI=1S/C18H20O4/c19-16-17(20)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)22/h17,19-20H,3,5,7,9,11,13,15-16H2,(H,21,22)/t17-/m1/s1 HDRUWFRNPPKRDB-QGZVFWFLSA-N OC[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O NPC100099 C16H16O3 256.11 -0.9422 2.89 3.452 0 1 38.69 4 3 19 0 InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1 HQIYVJDLRVEGDX-HNNXBMFYSA-N COc1ccc2c(c1)O[C@@H](CC2)c1ccc(cc1)O NPC10010 C23H26O6 398.17 -0.584 3.33 1.716 3 3 96.22 11 4 29 0 InChI=1S/C23H26O6/c1-8(12(5)24)17-11(4)20(26)19-22-18-15(29-23(19)21(17)27)7-14(25)10(3)16(18)9(2)13(6)28-22/h7-9,12-13,24,26-27H,1-6H3/t8-,9-,12+,13-/m1/s1 HESPWWKIRCFDQL-MNUQUWEESA-N C[C@@H]([C@H](c1c(O)c2oc3cc(=O)c(c4c3c(c2c(c1C)O)O[C@@H]([C@H]4C)C)C)C)O NPC100104 C11H10N2O2 202.07 -0.651 2.23 0.832 4 1 53.17 1 3 15 0 InChI=1S/C11H10N2O2/c1-13-3-2-6-5-12-10-9(6)7(13)4-8(14)11(10)15/h4-5,12H,2-3H2,1H3 JYLGJUYDUWMFOL-UHFFFAOYSA-N CN1CCc2c3C1=CC(=O)C(=O)c3[nH]c2 NPC100108 C13H14O3 218.09 0.0781 2.56 2.3 0 1 38.69 6 2 16 0 InChI=1S/C13H14O3/c1-8-6-9-11(15-2)4-5-12(16-3)13(9)10(14)7-8/h4-7,14H,1-3H3 MNKGODVTPDJAHN-UHFFFAOYSA-N COc1ccc(c2c1cc(C)cc2O)OC NPC100123 C23H24O6 396.16 1.4957 3.33 2.591 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-17(26)23-19(13)22(28)20-18(29-23)10-16(25)14(21(20)27)8-6-12(3)4/h5-6,9-10,24-27H,7-8H2,1-4H3 AVGUAOZYPIBDIZ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)cc(c1CC=C(C)C)O)C NPC100129 C20H18O3 306.13 0.9295 3.33 6.088 0 0 27.69 5 4 23 1 InChI=1S/C20H18O3/c1-12-8-15-9-18-19(23-11-22-18)10-17(15)20(13(12)2)14-4-6-16(21-3)7-5-14/h4-10H,11H2,1-3H3 HKIGNPHXMNCBCA-UHFFFAOYSA-N COc1ccc(cc1)c1c(C)c(C)cc2c1cc1OCOc1c2 NPC100134 C27H32O7 468.21 1.5791 3.66 3.227 2 3 105.45 16 3 34 0 InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1 OSGRVFMXDBIYIM-HHHXNRCGSA-N COc1ccc(c(c1CC=C(C)C)OC)[C@]1(O)COc2c(C1=O)c(O)cc(c2CC=C(C)C)O NPC10017 C15H26O 222.20 -0.2533 3 5.216 1 1 20.23 6 2 16 1 InChI=1S/C15H26O/c1-4-12-6-5-9-15(3,10-16)13-8-7-11(2)14(12)13/h7-8,11-14,16H,4-6,9-10H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1 HHMZGTLMFPVSNL-YTFOTSKYSA-N CC[C@H]1CCC[C@@]([C@@H]2[C@H]1[C@@H](C)C=C2)(C)CO NPC100204 C11H21NO8 295.13 -3.6762 1.68 -2.223 9 7 151.87 10 2 20 1 InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-/m1/s1 OILUEZIOYKUCCP-SJXPRXMESA-N OC[C@H]1O[C@@H](OC[C@H]2NC[C@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC100223 C20H18O6 354.11 -1.6034 3 2.576 2 0 55.38 2 6 26 0 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 PEYUIKBAABKQKQ-UHFFFAOYSA-N C1Oc2c(O1)cc(cc2)C1OCC2C1COC2c1ccc2c(c1)OCO2 NPC100242 C22H30O4 358.21 -0.3198 3.44 3.978 3 1 55.76 8 4 26 0 InChI=1S/C22H30O4/c1-5-25-20-22-8-6-7-21(4,12-26-20)19(22)11-18(24)15-9-14(13(2)3)17(23)10-16(15)22/h9-10,13,19-20,23H,5-8,11-12H2,1-4H3/t19-,20+,21+,22-/m0/s1 AVCUMQCXLPRLSN-CBPXPLCBSA-N CCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)c1cc(O)c(cc1C(=O)C3)C(C)C)C NPC100251 C44H34O22 914.15 -8.1253 3.88 0.741 4 16 394.74 25 8 66 1 InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,42,45-60H,11H2/t31-,34-,39-,40-,42-/m1/s1 OBAZBWUNTJYECH-SHHRIEJHSA-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)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O NPC100257 C21H28O4 344.20 0.6629 3.33 2.041 4 0 52.6 4 5 25 0 InChI=1S/C21H28O4/c1-13-15(22)19-9-6-14-17(2)7-5-8-21(14,25-16(17)23)18(19,3)10-11-20(13,12-19)24-4/h14H,1,5-12H2,2-4H3/t14-,17-,18+,19+,20+,21+/m1/s1 UCXBBKCPRLOQQA-HQHFYQKISA-N CO[C@@]12CC[C@]3([C@@](C1)(C(=O)C2=C)CC[C@H]1[C@]23CCC[C@]1(C(=O)O2)C)C NPC100263 C17H14O6 314.08 -1.6909 2.67 1.587 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-9-3-4-10(13(18)5-9)12-8-23-15-7-14(19)16(22-2)6-11(15)17(12)20/h3-8,18-19H,1-2H3 RHNVSRHYVGNPEO-UHFFFAOYSA-N COc1ccc(c(c1)O)c1coc2c(c1=O)cc(c(c2)O)OC NPC100267 C32H46O8 558.32 0.7709 4.1 2.725 8 3 138.2 18 4 40 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(=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(=O)C2(C)C)C)C)(O)C)(C)C NPC10027 C23H24O4 364.17 1.6008 3.55 4.821 1 2 66.76 10 3 27 0 InChI=1S/C23H24O4/c1-14(2)8-9-16-17(6-5-7-19(16)24)22(26)18-12-15-10-11-23(3,4)27-21(15)13-20(18)25/h5-8,10-13,24-25H,9H2,1-4H3 KOJDUQIWHNYJEM-UHFFFAOYSA-N CC(=CCc1c(O)cccc1C(=O)c1cc2C=CC(Oc2cc1O)(C)C)C NPC100297 C28H44O3 428.33 1.9644 4.21 9.294 3 0 43.37 12 4 31 1 InChI=1S/C28H44O3/c1-18(2)7-6-8-22(26(30)31-5)24-12-11-23-21-10-9-19-17-20(29)13-15-27(19,3)25(21)14-16-28(23,24)4/h13,15,18-19,21-25H,6-12,14,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,27-,28-/m0/s1 LTTLIRHGLXHJJP-CNMDJWEVSA-N COC(=O)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2)CCCC(C)C NPC100312 C5H6N2 94.05 0.4395 1.79 0.501 2 0 25.78 1 1 7 0 InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3 CAWHJQAVHZEVTJ-UHFFFAOYSA-N Cc1cnccn1 NPC100313 C20H30O4 334.21 -0.6631 3.22 0.847 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-11-7-12(21)16-19(4)6-5-14(23)18(2,3)15(19)13(22)9-20(16,8-11)17(10)24/h11-12,14-17,21,23-24H,1,5-9H2,2-4H3/t11-,12+,14+,15-,16+,17-,19-,20+/m1/s1 WSZHSVSVZWABOB-ANWSMTEOSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CC[C@@H](C([C@H]1C(=O)C3)(C)C)O)[C@@H](C2=C)O NPC100321 C77H125N19O19 1619.94 0.2837 5.75 6.398 38 22 644.83 84 3 115 4 InChI=1S/C77H125N19O19/c1-39(2)34-50(88-67(111)73(11,12)93-68(112)75(15,16)91-63(107)52(83-43(8)98)36-44-37-81-46-25-22-21-24-45(44)46)60(104)89-57(41(5)6)65(109)85-49(29-32-56(80)101)61(105)90-74(13,14)69(113)95-76(17,18)70(114)94-72(9,10)66(110)87-48(28-31-55(79)100)59(103)86-51(35-40(3)4)62(106)92-77(19,20)71(115)96-33-23-26-53(96)64(108)84-47(27-30-54(78)99)58(102)82-42(7)38-97/h21-22,24-25,37,39-42,47-53,57,81,97H,23,26-36,38H2,1-20H3,(H2,78,99)(H2,79,100)(H2,80,101)(H,82,102)(H,83,98)(H,84,108)(H,85,109)(H,86,103)(H,87,110)(H,88,111)(H,89,104)(H,90,105)(H,91,107)(H,92,106)(H,93,112)(H,94,114)(H,95,113)/t42-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1 IPCNUNZLKUHWAZ-WGRFOCSXSA-N OC[C@@H](N=C([C@@H](N=C([C@@H]1CCCN1C(=O)C(N=C([C@@H](N=C([C@@H](N=C(C(N=C(C(N=C(C(N=C([C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C(C(N=C(C(N=C([C@H](Cc1c[nH]c2c1cccc2)N=C(O)C)O)(C)C)O)(C)C)O)CC(C)C)O)O)CCC(=N)O)O)(C)C)O)(C)C)O)(C)C)O)CCC(=N)O)O)CC(C)C)O)(C)C)O)CCC(=N)O)O)C NPC100329 C19H24O7 364.15 -0.725 2.78 -0.457 7 3 113.29 8 4 26 0 InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15?,16-,18+,19-/m1/s1 AEGWYWSJGKOLGB-LNVBUOCNSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3(C1[C@@H]([C@@H]2O)OC3=O)C NPC100333 C33H46O16 698.28 -2.9187 3.33 -0.358 15 7 244.27 21 6 49 3 InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1 RDANOZJKKFLLEO-KBAPQYMASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@H]4C[C@@H]([C@@]5([C@H]3CCC=C5C(=O)OC)C)OC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC100334 C30H50O 426.39 4.1127 4.65 11.053 1 1 20.23 12 4 31 1 InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-30(8)23-11-12-24-26(3,4)25(31)14-17-29(24,7)22(23)13-16-28(30,6)20-27/h10-11,22,24-25,31H,9,12-20H2,1-8H3/t22-,24-,25-,27+,28-,29+,30+/m0/s1 LEGDEEHTHQAKNP-QRZRKQLPSA-N CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC100340 C14H14O2 214.10 -0.7958 2.78 5.238 0 2 40.46 5 2 16 1 InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2 LDBYHULIXFIJAZ-UHFFFAOYSA-N Oc1cc(CCc2ccccc2)cc(c1)O NPC100353 C12H9ClO2 220.03 1.2672 2.45 3.82 2 0 26.3 1 2 15 0 InChI=1S/C12H9ClO2/c13-7-3-5-10-8-9-4-1-2-6-11(9)12(14)15-10/h1-2,4,6,10H,7-8H2/t10-/m1/s1 HIULLKVUQCDVBL-SNVBAGLBSA-N ClCC#C[C@H]1OC(=O)c2c(C1)cccc2 NPC100366 C32H56O6 536.41 1.1141 4.32 7.3 6 3 96.22 20 4 38 1 InChI=1S/C32H56O6/c1-9-37-26(34)15-16-28(4)23-11-10-21-22(32(8)19-14-25(38-32)27(2,3)35)12-17-29(21,5)30(23,6)18-13-24(28)31(7,36)20-33/h21-25,33,35-36H,9-20H2,1-8H3/t21-,22+,23-,24-,25-,28-,29-,30-,31+,32+/m1/s1 YESAZVXWVIEDQO-AWWBOYRVSA-N CCOC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)[C@](CO)(O)C NPC100380 C11H16O 164.12 1.1043 2.56 2.324 1 0 17.07 5 1 12 0 InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4- XMLSXPIVAXONDL-PLNGDYQASA-N CC/C=CCC1=C(C)CCC1=O NPC100383 C35H54O8 602.38 0.0592 4.43 7.162 8 4 133.52 14 6 43 1 InChI=1S/C35H54O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,19,21-28,37-39H,8-18H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1 QNJNYLJSUQIOBL-RITZIESXSA-N O=C[C@]1(C)[C@H](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)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O NPC100389 C16H20O9 356.11 -2.2952 2.23 -0.075 7 5 145.91 12 2 25 0 InChI=1S/C16H20O9/c1-23-12(19)5-3-8-2-4-10(9(18)6-8)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1 RHLLCIWGXNNMLI-BJGSYIFTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC100390 C28H32O11 544.19 -2.0009 3.33 -0.989 11 3 165.89 6 8 39 1 InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27-,28-/m0/s1 DUGJJSWZRHBJJK-IGRMCQLTSA-N 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]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)O)O1)C NPC100391 C31H48O4 484.36 3.5513 4.43 9.321 4 0 52.6 15 4 35 1 InChI=1S/C31H48O4/c1-19(2)23-9-10-26-25(29(23,5)14-13-27(32)34-8)12-16-30(6)24(11-15-31(26,30)7)20(3)17-22-18-21(4)28(33)35-22/h10,20-25H,1,9,11-18H2,2-8H3/t20-,21-,22-,23+,24-,25-,29+,30-,31+/m1/s1 IIPIWCJQGIFRHH-CVMHBQFTSA-N COC(=O)CC[C@@]1(C)[C@@H](CC=C2[C@H]1CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](C[C@H]1OC(=O)[C@@H](C1)C)C)C)C(=C)C NPC100395 C7H4Br2O2 277.86 1.1249 1.79 2.352 1 1 37.3 4 1 11 0 InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H SXRHGLQCOLNZPT-UHFFFAOYSA-N O=Cc1cc(Br)c(c(c1)Br)O NPC100402 C22H32O5 376.22 1.5411 3.33 6.173 5 1 64.99 12 3 27 1 InChI=1S/C22H32O5/c1-13(18(23)24)16-15(22(4)11-7-10-21(2,3)12-22)9-8-14-17(16)20(26-6)27-19(14)25-5/h8-9,13,19-20H,7,10-12H2,1-6H3,(H,23,24)/t13-,19+,20-,22+/m1/s1 GRCQGWSFSFNRFC-TWYVEXAOSA-N CO[C@@H]1O[C@@H](c2c1c([C@H](C(=O)O)C)c(cc2)[C@@]1(C)CCCC(C1)(C)C)OC NPC100414 C21H30O3 330.22 -0.0232 3.44 5.261 2 1 38.69 7 4 24 1 InChI=1S/C21H30O3/c1-13(2)15-10-14-6-7-18-20(3)8-5-9-21(18,16(14)11-17(15)22)19(23-4)24-12-20/h10-11,13,18-19,22H,5-9,12H2,1-4H3/t18-,19+,20+,21-/m0/s1 UBQQOJDZHPQINO-BQJUDKOJSA-N CO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)c1cc(O)c(cc1CC3)C(C)C)C NPC100420 C32H40O9 568.27 1.9879 3.99 6.77 7 1 117.59 18 4 41 2 InChI=1S/C32H40O9/c1-8-18(2)11-13-31(6)19(3)12-14-32-24(29(38-20(4)33)41-30(32)39-21(5)34)16-23(17-27(31)32)40-28(36)22-9-10-25(35)26(15-22)37-7/h8-11,15-16,19,23,27,29-30,35H,1,12-14,17H2,2-7H3/b18-11+/t19-,23+,27+,29+,30-,31-,32-/m1/s1 HSCLLTPGIBCIBD-DZHOVOBOSA-N C=C/C(=C/C[C@]1(C)[C@H](C)CC[C@@]23[C@H]1C[C@@H](OC(=O)c1ccc(c(c1)OC)O)C=C3[C@H](O[C@H]2OC(=O)C)OC(=O)C)/C NPC100425 C41H46O12 730.30 -1.7757 4.65 5.133 4 2 148.44 27 5 53 2 InChI=1S/C41H46O12/c1-22(38(42)26-11-15-32(35(17-26)48-7)52-24(3)40(44)28-9-13-30(46-5)34(19-28)47-6)23(2)39(43)27-12-16-33(36(18-27)49-8)53-25(4)41(45)29-10-14-31-37(20-29)51-21-50-31/h9-20,22-25,40-41,44-45H,21H2,1-8H3/t22-,23+,24-,25-,40+,41+/m1/s1 APNXRQITXDDCJC-AAKSZLAOSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)C(=O)[C@@H]([C@@H](C(=O)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C)C)C NPC100445 C10H18O 154.14 1.5645 2.45 2.515 1 1 20.23 4 1 11 0 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3 RUJPNZNXGCHGID-UHFFFAOYSA-N CC(=C)C1CCC(CC1)(C)O NPC100454 C37H66O7 622.48 -8.3702 4.76 9.788 7 3 105.45 30 3 44 2 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31?,32-,33-,34-,35?,36?/m1/s1 MBABCNBNDNGODA-XRLPKKPGSA-N CCCCCCCCCCC([C@H]1CCC(O1)C1CC[C@@H](O1)[C@@H](CCCCCCCCCCC(CC1=CC(OC1=O)C)O)O)O NPC100465 C30H34O14 618.19 -2.8684 3.22 0.462 9 3 177.9 16 6 44 0 InChI=1S/C30H34O14/c1-12(31)39-10-21-24(32)25(33)26(34)30(43-21)44-27-15-8-18-17(41-11-42-18)7-14(15)22(23-16(27)9-40-29(23)35)13-5-19(36-2)28(38-4)20(6-13)37-3/h5-8,16,21-27,30,32-34H,9-11H2,1-4H3/t16-,21+,22+,23-,24+,25-,26+,27-,30-/m0/s1 DPKLCDRVJXJAEF-TZGCRGLASA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC100478 C36H36N2O8 624.25 -1.4776 4.32 5.972 4 6 164.56 21 4 46 3 InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19+,30-20+ FGAVHWSCPSBSMG-CZYCKNNWSA-N COc1cc(ccc1O)/C=C(C(=C/c1ccc(c(c1)OC)O)C(=NCCc1ccc(cc1)O)O)/C(=NCCc1ccc(cc1)O)O NPC100482 C30H26O9 530.16 -3.4944 3.77 2.263 1 7 160.07 10 6 39 1 InChI=1S/C30H26O9/c31-16-5-1-14(2-6-16)25-12-20(27-22(35)9-18(33)10-26(27)38-25)28-23(36)13-21(34)19-11-24(37)29(39-30(19)28)15-3-7-17(32)8-4-15/h1-10,13,20,24-25,29,31-37H,11-12H2/t20-,24-,25+,29-/m1/s1 FWNROEJRQURIKY-YLJDVJNMSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2[C@@H](C1)c1c(O)cc(c2c1O[C@H](c1ccc(cc1)O)[C@@H](C2)O)O)O NPC100487 C20H22O7 374.14 1.2829 2.89 -0.432 7 2 110.13 9 3 27 0 InChI=1S/C20H22O7/c1-6-8(2)18(23)26-16-11(5)14-12(21)7-9(3)20(14,25)17-13(15(16)22)10(4)19(24)27-17/h6-7,13,15-17,22,25H,4H2,1-3,5H3/b8-6-/t13-,15-,16-,17+,20-/m1/s1 SLZLXIXUYNEOBA-MELKTAGESA-N C/C=C(C(=O)O[C@H]1[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@]2(C(=C1C)C(=O)C=C2C)O)/C NPC10051 C18H16O5 312.10 -1.0817 2.89 1.335 4 2 87.74 4 4 23 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 NPC100547 C38H51BrN4O7 754.29 0.562 4.32 6.364 10 5 168.04 31 3 50 2 InChI=1S/C38H51BrN4O7/c1-8-50-34(46)21-32(27-13-15-28(45)16-14-27)42-37(48)33(20-30-29-11-9-10-12-31(29)41-35(30)39)43(7)38(49)26(6)40-36(47)24(4)18-22(2)17-23(3)19-25(5)44/h9-17,23-26,32-33,41,44-45H,8,18-21H2,1-7H3,(H,40,47)(H,42,48)/b22-17+/t23-,24-,25-,26-,32+,33+/m0/s1 MQSADLRWWNQXKN-OUEARBRESA-N CCOC(=O)C[C@H](c1ccc(cc1)O)N=C([C@H](N(C(=O)[C@@H](N=C([C@H](C/C(=C/[C@@H](C[C@@H](O)C)C)/C)C)O)C)C)Cc1c(Br)[nH]c2c1cccc2)O NPC100551 C7H6O3 138.03 -0.7001 1.9 2.264 2 2 57.53 3 1 10 0 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N OC(=O)c1ccccc1O NPC100558 C22H26O11 466.15 -3.3772 2.67 0.019 7 7 186.37 16 3 33 1 InChI=1S/C22H26O11/c23-10-17-19(29)21(33-18(28)9-12-2-4-14(25)16(27)8-12)20(30)22(32-17)31-6-5-11-1-3-13(24)15(26)7-11/h1-4,7-8,17,19-27,29-30H,5-6,9-10H2/t17-,19-,20-,21+,22-/m1/s1 FLSBWXVHDVCNEZ-OHLDOZIISA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)Cc1ccc(c(c1)O)O)O NPC100566 C17H19NO4 301.13 -1.7584 2.78 0.992 3 1 51.16 3 5 22 0 InChI=1S/C17H19NO4/c1-20-14-4-9-2-3-18-7-10-5-12-13(22-8-21-12)6-11(10)15(16(9)18)17(14)19/h4-6,9,15-17,19H,2-3,7-8H2,1H3/t9-,15-,16-,17+/m0/s1 FKVRMQNEWFZVGO-VHYHWGNDSA-N COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 NPC10057 C31H46O4 482.34 1.7811 4.43 8.388 4 0 52.6 9 6 35 1 InChI=1S/C31H46O4/c1-19-8-14-30-17-16-29(7)28(6)13-9-21-26(3,4)23(34-18-32)11-12-27(21,5)22(28)10-15-31(29,35-25(30)33)24(30)20(19)2/h10,15,18-24H,8-9,11-14,16-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,27+,28-,29+,30+,31+/m1/s1 NHMPNUDNVZLPNC-JBWBDZCFSA-N O=CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@H](C)CC1)C(=O)O2)C)C NPC100573 C17H13NO3 279.09 -1.0446 2.89 3.002 2 1 49.77 4 4 21 0 InChI=1S/C17H13NO3/c1-18-12-7-9-5-3-4-6-10(9)15-14(12)11(17(18)20)8-13(19)16(15)21-2/h3-8,19H,1-2H3 WRFZNTLPRUIGKH-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3n(c2=O)C NPC100586 C30H52O4 476.39 0.8247 4.32 6.21 4 3 69.92 12 5 34 1 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 C88H141NO43 1899.89 -9.2455 6.3 -1.608 44 24 688.93 66 13 132 3 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 NPC100639 C65H106O31 1382.67 -8.0891 5.2 0.578 31 18 491.97 43 11 96 3 InChI=1S/C65H106O31/c1-25-36(70)40(74)45(79)54(87-25)94-51-31(21-67)90-53(49(83)44(51)78)86-23-32-39(73)43(77)48(82)57(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(95-55-46(80)41(75)37(71)26(2)88-55)50(29(69)22-85-58)93-56-47(81)42(76)38(72)30(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,26-,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-,55-,56-,57-,58-,61-,62-,63+,64+,65-/m0/s1 WPOFJVWZECLVLS-SLQVDRJLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(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 NPC10064 C32H48O5 512.35 2.6395 4.43 6.117 5 2 83.83 15 4 37 1 InChI=1S/C32H48O5/c1-18(2)21-16-26(35)32(9,36)22(21)11-10-19(3)28-23(34)17-25-30(7)15-13-27(37-20(4)33)29(5,6)24(30)12-14-31(25,28)8/h10-11,21-22,24-27,35-36H,1,12-17H2,2-9H3/b11-10+,28-19+/t21-,22-,24-,25-,26+,27-,30-,31-,32+/m0/s1 JCHRBDNNUVYAGR-CQMFWLPYSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC(=O)/C/1=C(C=C[C@H]1[C@@H](C[C@H]([C@]1(C)O)O)C(=C)C)/C)C)C NPC100675 C20H22O7 374.14 -1.744 2.89 1.385 3 3 105.45 11 3 27 0 InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1 UKHWOLNMBQSCLJ-BIENJYKASA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1[C@@H](c1ccc(c(c1)OC)O)O NPC100697 C21H36O5 368.26 1.5033 3.22 3.68 5 3 79.15 14 2 26 0 InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1 QZHVNXNQIQXHJI-XITMGRHOSA-N CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C NPC100719 C10H14O2 166.10 1.2606 2.34 2.274 2 1 37.3 4 1 12 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-/m0/s1 CDSMSBUVCWHORP-QMMMGPOBSA-N CC(=C)[C@@H]1CCC(=CC1)C(=O)O NPC100726 C11H11N3O 201.09 -1.0465 2.23 0.173 4 1 60.38 2 3 15 0 InChI=1S/C11H11N3O/c1-14-5-6-2-3-13-8-4-7(12)11(15)10(14)9(6)8/h4-5H,2-3,12H2,1H3 RUIRYCQUTHWLMZ-UHFFFAOYSA-N NC1=CC2=NCCc3c2c(C1=O)n(C)c3 NPC100734 C33H40N2O9 608.27 -0.8642 3.88 2.783 7 1 117.78 16 6 44 0 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m0/s1 QEVHRUUCFGRFIF-KWTXYEQSSA-N 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 NPC100742 C4H6O6 150.02 -1.7144 1.24 -2.238 6 4 115.06 7 0 10 0 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 FEWJPZIEWOKRBE-LWMBPPNESA-N O[C@@H]([C@@H](C(=O)O)O)C(=O)O NPC100767 C20H24O4 328.17 0.9267 3.22 3.387 4 1 71.44 11 2 24 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 O=C(C(O)(C)C)CCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C NPC1008 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N Cc1ccc(c2c1cccc2)C NPC10080 C41H60O10 712.42 2.2112 4.87 6.123 10 0 131.5 34 2 51 2 InChI=1S/C41H60O10/c1-16-32-23(7)35(45)25(9)37(49-32)21(5)19-22(6)38(48-31(15)43)28(12)41(50-34(44)18-20(3)4)29(13)40-27(11)36(46)26(10)39(51-40)24(8)33(17-2)47-30(14)42/h19-21,24,28-29,33,38,41H,16-18H2,1-15H3/b22-19+/t21-,24+,28+,29+,33+,38+,41-/m1/s1 FZSBKTRUMLNIKQ-GECZZAEJSA-N CC[C@@H]([C@@H](c1oc([C@@H]([C@@H]([C@H]([C@H](/C(=C/[C@H](c2oc(CC)c(c(=O)c2C)C)C)/C)OC(=O)C)C)OC(=O)CC(C)C)C)c(c(=O)c1C)C)C)OC(=O)C NPC100809 C10H14O 150.10 1.308 2.45 2.355 1 0 17.07 3 1 11 0 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 RUMOYJJNUMEFDD-UHFFFAOYSA-N O=CC1=CCC(CC1)C(=C)C NPC10081 C18H21BrO2 348.07 2.4673 3.11 6.559 2 1 37.3 10 0 21 1 InChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h4,6-7,9,15,17H,1-3,5,12,14,16H2,(H,20,21)/b6-4+,9-7+,17-15+ XQBBTNXASWDRIQ-XEFVWHOUSA-N Br/C=C/C#C/C=C/CCCC/C=C/C#CCCCC(=O)O NPC100810 C15H22N2O2 262.17 -1.5142 2.67 0.506 4 1 43.78 1 4 19 0 InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11-,12+,14-,15-/m0/s1 RAGVUCIHXGJGEQ-QIRZIZBZSA-N O[C@@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3[C@H]1[C@H](C2)CCC3 NPC100818 C21H20O11 448.10 -3.5098 2.56 0.378 7 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-14-17(26)18(27)19(28)21(32-14)30-9-2-4-10(12(24)6-9)15-16(25)11-3-1-8(23)5-13(11)31-20(15)29/h1-6,14,17-19,21-28H,7H2/t14-,17-,18+,19-,21-/m1/s1 OEZWCAHAQBRTTP-FKRBRYKNSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)c2c(=O)oc3c(c2O)ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC100849 C23H30O5 386.21 9.00E-04 3.44 3.674 3 2 83.83 8 4 28 0 InChI=1S/C23H30O5/c1-13-5-6-18-21(2,3)19(27)7-8-22(18,4)23(13)10-15-17(26)9-14(11-24)16(12-25)20(15)28-23/h9,11-13,18-19,26-27H,5-8,10H2,1-4H3/t13-,18+,19-,22+,23-/m1/s1 WIGGVNIABVHHCS-QJAXDWLUSA-N O=Cc1c(C=O)cc(c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)O NPC100863 C21H24N2O4 368.17 -2.1429 3.11 0.832 5 1 67.87 5 5 27 0 InChI=1S/C21H24N2O4/c1-11(24)14-9-27-10-15-13(14)7-19-21(8-17(15)22-19)16-5-4-12(26-3)6-18(16)23(2)20(21)25/h4-6,9,13,15,17,19,22H,7-8,10H2,1-3H3/t13-,15+,17-,19-,21-/m0/s1 SIRGNISPBNTBGI-WSPVJSELSA-N COc1ccc2c(c1)N(C)C(=O)[C@]12C[C@@H]2N[C@H]1C[C@@H]1[C@H]2COC=C1C(=O)C NPC100870 C9H12O2 152.08 -0.2449 2.23 1.69 1 1 29.46 5 1 11 0 InChI=1S/C9H12O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5,10H,6-7H2,1H3 AUWDOZOUJWEPBA-UHFFFAOYSA-N OCCc1ccc(cc1)OC NPC100879 C15H24 204.19 3.953 3.11 5.148 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+ GXEGJTGWYVZSNR-SJRHNVSNSA-N C/C/1=CCC/C(=C/CC(=C(C)C)CC1)/C NPC10088 C20H22O5 342.15 -0.1549 3.11 1.94 4 0 65.74 5 5 25 0 InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18?,19-,20-/m0/s1 WRANWQZSRYWETI-OGBBPFAWSA-N CC1=C[C@H]2OC3[C@@]4([C@H]1CC(=O)c1cocc1)[C@@H]2[C@](C)(CCC4)C(=O)O3 NPC100887 C16H12O7 316.06 -2.3966 2.45 0.589 1 4 116.45 7 3 23 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(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O NPC100892 C26H42O3 402.31 1.476 3.99 7.32 3 1 38.69 8 5 29 1 InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17-,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1 BIJAKZXAJWXIHK-GLJICWRDSA-N CO[C@@H]1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC100906 C22H34O3 346.25 1.1714 3.55 5.686 3 1 46.53 9 3 25 1 InChI=1S/C22H34O3/c1-6-20(3)12-16-8-9-18-21(4,14-25-15(2)23)10-7-11-22(18,5)19(16)17(24)13-20/h6,12,17-19,24H,1,7-11,13-14H2,2-5H3/t17-,18+,19-,20-,21+,22+/m1/s1 IVVWNRFCVBBZAF-HJEMKOJISA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(=O)C NPC100908 C26H36O10 508.23 -0.9704 3.22 0.794 10 2 153.5 16 3 36 0 InChI=1S/C26H36O10/c1-12(11-27)16-8-17(34-13(2)28)21-25(7)19(35-14(3)29)9-18(31)24(5,6)22(25)20(32)23(36-15(4)30)26(21,33)10-16/h11,16-19,21-23,31,33H,1,8-10H2,2-7H3/t16-,17+,18+,19+,21+,22-,23+,25+,26-/m0/s1 BZYCORRPHLCSFE-GCDOHVERSA-N O=CC(=C)[C@H]1C[C@@H](OC(=O)C)[C@H]2[C@](C1)(O)[C@H](OC(=O)C)C(=O)[C@@H]1[C@]2(C)[C@H](OC(=O)C)C[C@H](C1(C)C)O NPC100912 C34H50O11 634.34 -0.5189 3.99 5.145 11 0 144.03 24 4 45 3 InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1 FFIQZYRUFYKEBN-NVVYUONASA-N CC[C@@H](C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)OC(=O)[C@H](CC)C)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)C NPC100913 C24H32O6 416.22 -0.306 3.44 5.096 6 1 82.06 11 4 30 1 InChI=1S/C24H32O6/c1-14-11-12-18(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)13-17-20(26)24(14,23)30-22(17,3)4/h6-10,14,17-20,26H,11-13H2,1-5H3/t14-,17-,18+,19+,20-,23+,24-/m1/s1 NHAOANQCNDNNRY-VIJIUCOUSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@H](C[C@H]([C@H]3O)C(O2)(C)C)OC(=O)c1ccccc1)C NPC100916 C19H18O8 374.10 -1.9715 2.67 1.438 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-9-5-12(21)16-15(6-9)27-18(19(26-4)17(16)22)10-7-11(20)14(25-3)8-13(10)24-2/h5-8,20-21H,1-4H3 DCBXANRVINYQLF-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(cc1OC)OC NPC100917 C30H48O3 456.36 2.3357 4.43 10.119 3 1 54.37 9 5 33 1 InChI=1S/C30H48O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23-,26+,27-,28+,29-,30-/m0/s1 QZNNDFPVPLYXIF-UDSWSONXSA-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(=O)O)C NPC100921 C37H68O6 608.50 -8.6913 4.87 11.463 6 3 96.22 33 2 43 2 InChI=1S/C37H68O6/c1-3-4-5-6-7-8-11-14-17-20-23-33(39)35-27-28-36(43-35)34(40)24-21-18-15-12-9-10-13-16-19-22-32(38)26-25-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32-,33+,34+,35+,36+/m0/s1 BJNHGCXQPCYJLU-CXPQHEJVSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCC[C@@H](CCC1=C[C@@H](OC1=O)C)O)O)O NPC100925 C98H152O52 2160.92 -13.8478 6.52 -3.86 50 28 803.64 70 16 150 3 InChI=1S/C98H152O52/c1-35-54(106)62(114)69(121)82(134-35)131-31-47-58(110)64(116)71(123)87(141-47)148-79-61(113)44(27-99)137-91(81(79)144-53(105)16-12-38-11-14-43(129-10)41(103)25-38)146-77-46(29-101)139-86(74(126)67(77)119)140-49-33-133-84(68(120)60(49)112)147-78-56(108)37(3)136-89(75(78)127)149-80-57(109)42(104)30-130-90(80)143-52-18-19-94(6)50(95(52,7)34-102)17-20-97(9)51(94)15-13-39-40-26-93(4,5)21-23-98(40,24-22-96(39,97)8)92(128)150-88-72(124)65(117)59(111)48(142-88)32-132-83-73(125)66(118)76(45(28-100)138-83)145-85-70(122)63(115)55(107)36(2)135-85/h11-14,16,25,35-37,40,42,44-52,54-91,99-104,106-127H,15,17-24,26-34H2,1-10H3/b16-12+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50+,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,94-,95-,96+,97+,98-/m0/s1 JQRSXCMDPLDAJV-PARJEWBKSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC100936 C40H44O19 828.25 -7.35 3.77 -0.007 11 15 340.37 27 6 59 3 InChI=1S/C40H44O19/c41-14-26-31(50)33(52)35(54)39(56-26)58-37-21(10-3-16-1-6-18(43)7-2-16)29(23(46)13-25(37)48)28(17-4-8-19(44)9-5-17)30(49)22-11-20(45)12-24(47)38(22)59-40-36(55)34(53)32(51)27(15-42)57-40/h1-13,26-28,30-36,39-55H,14-15H2/b10-3+/t26-,27-,28+,30+,31-,32-,33+,34+,35-,36-,39+,40+/m1/s1 VQQCZBVAZZGBOJ-CQJFAUMQSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(cc2[C@@H]([C@H](c2c(O)cc(c(c2/C=C/c2ccc(cc2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC100955 C31H50O5 502.37 1.6872 4.32 6.206 5 2 75.99 14 5 36 1 InChI=1S/C31H50O5/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/h9,18-20,22-23,25-26,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,26+,29+,30-,31+/m0/s1 NYUZBOBAGWNMHW-SJASIYDTSA-N CO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H](C(O)(C)C)O NPC10097 C16H18O9 354.10 -3.2204 2.23 -1.658 6 6 156.91 9 3 25 1 InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1 XTZWWMZDVUKEDJ-SPEJKDPOSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C NPC100971 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 DXYUAIFZCFRPTH-UHFFFAOYSA-N COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O NPC100980 C6H6O 94.04 -0.4603 2.01 2.044 0 1 20.23 1 1 7 0 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H ISWSIDIOOBJBQZ-UHFFFAOYSA-N Oc1ccccc1 NPC100985 C17H16O5 300.10 -0.0749 2.78 1.705 1 1 64.99 7 3 22 0 InChI=1S/C17H16O5/c1-8-9(2)22-13-6-10-5-11(20-3)7-12(21-4)14(10)17(19)15(13)16(8)18/h5-7,19H,1-4H3 FZYRENRMDAPHEM-UHFFFAOYSA-N COc1cc(OC)cc2c1c(O)c1c(c2)oc(c(c1=O)C)C NPC100986 C24H26O7 426.17 3.2302 3.33 4.418 5 0 88.13 12 3 31 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(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C NPC100997 C7H14O 114.10 0.6094 2.12 2.084 1 0 17.07 6 0 8 0 InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3 FFWSICBKRCICMR-UHFFFAOYSA-N CC(CCC(=O)C)C NPC100998 C30H38O15 638.22 -3.8893 3.11 -0.112 11 8 234.29 22 4 45 3 InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 ZMYQRHSOVRDQDL-CPPDSBOHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC101012 C20H30O4 334.21 -0.5309 3.22 2.112 4 3 77.76 9 3 24 0 InChI=1S/C20H30O4/c1-11(2)16-15(23)9-13-18(24)17-12(10-21)14(22)5-6-19(17,3)7-8-20(13,16)4/h11,14,16,21-22,24H,5-10H2,1-4H3/t14-,16-,19-,20-/m0/s1 PCSZVWIDBZFNQB-QHERXFFYSA-N OCC1=C2C(=C3CC(=O)[C@@H]([C@]3(CC[C@@]2(CC[C@@H]1O)C)C)C(C)C)O NPC101018 C17H24O5 308.16 -0.7664 2.78 0.792 5 2 75.99 6 4 22 0 InChI=1S/C17H24O5/c1-15(2,19)10-4-5-16(3)11(10)6-9-13(22-16)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1 PBDZWPWWXYHYII-PRNVEUERSA-N O=C1C2=C(O[C@]3([C@@H](C2)[C@@H](CC3)C(O)(C)C)C)[C@@H]2C[C@@]1(O)CO2 NPC101025 C18H26O3 290.19 0.3847 3.11 5.24 2 3 60.69 13 1 21 1 InChI=1S/C18H26O3/c1-5-18(4,13-11-16(20)17(2,3)21)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19-21H,1,11,13H2,2-4H3/b12-10+/t16-,18+/m1/s1 QIXGHNLALDUHDP-BDULIULHSA-N C=C[C@@](/C=C/c1ccc(cc1)O)(CC[C@H](C(O)(C)C)O)C NPC101026 C23H24O13 508.12 -4.5354 2.56 -0.708 7 7 204.83 15 4 36 1 InChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15-,18+,19-,23+/m1/s1 MPUCOEGUJZQKTC-XCSGUALTSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC101043 C31H36O10 568.23 -0.2336 3.77 4.023 10 2 153.5 16 4 41 0 InChI=1S/C31H36O10/c1-8-19-23(41-26(35)18-12-10-9-11-13-18)24-29(6)15-20(39-16(2)32)25(34)28(4,5)21(29)14-22(40-17(3)33)31(24,38)27(36)30(19,7)37/h8-13,15,19,21-24,37-38H,1,14H2,2-7H3/t19-,21-,22+,23+,24+,29-,30-,31-/m0/s1 XBLOXIMBZRFVEK-KPKFSDCZSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C(=O)[C@@]1(C)O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C NPC101051 C16H22O10 374.12 -3.1892 2.12 -1.4 10 5 155.14 9 3 26 0 InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 HEYZWPRKKUGDCR-QBXMEVCASA-N C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC101067 C41H60O9 696.42 1.6227 4.98 2.99 9 3 147.43 15 4 50 0 InChI=1S/C41H60O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-36(46)40(8,48)37-15-16-39(7,50-37)35(45)14-13-25(4)17-30(29)41(31,22-34(28)44)38(47)49-9/h12,17-18,23,28,30-31,35-37,45-46,48H,10-11,13-16,19-22H2,1-9H3/b24-18+,25-17+,26-12+/t28-,30-,31+,35-,36-,37+,39-,40-,41-/m0/s1 APYCNDHUMQUETQ-DXFSNFGHSA-N COC(=O)[C@@]12CC(=O)[C@@H](CC(=O)/C(=C/CC/C(=C/C(=O)[C@H]2CC(=C2[C@@H]1/C=C(C)/CC[C@H](O)[C@]1(O[C@@H]([C@@]([C@H](C2)O)(C)O)CC1)C)C)/C)/C)C(C)C NPC101106 C20H29NO5S 395.18 1.2085 2.89 3.83 6 2 113.65 5 3 27 0 InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17-,20-/m1/s1 NSHPHXHGRHSMIK-WAXGXQFOSA-N C/C/1=C/C(=O)O[C@@H]2C[C@@H](CC[C@@H](/C=CCC1)C)O[C@@](C2)(O)[C@H]1CSC(=N1)O NPC101107 C30H30O7 502.20 1.5387 3.99 3.419 1 3 105.45 11 6 37 0 InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3 CYONWSIQFYQFOS-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3c(O)cc(c4c3C(Cc1c2=O)C(O4)(C)C)O)O)C NPC101116 C21H20O10 432.11 -3.6438 2.67 -0.824 8 6 173.98 10 4 31 1 InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 KIZBWUUJNJEYCM-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC101128 C15H26O2 238.19 0.125 2.89 2.323 2 2 40.46 6 2 17 0 InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15-/m0/s1 MQOLOUZWNJHZLN-XFMPKHEZSA-N C=C1CC[C@@H]([C@@]2([C@@H]1C[C@H](CC2)C(O)(C)C)C)O NPC101130 C21H37NO 319.29 -2.6967 3.55 9.621 2 1 32.86 17 1 23 2 InChI=1S/C21H37NO/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-17-21(18-23)22-20/h16-19,22H,3-15H2,1-2H3 RKMPVFUKMQBFGT-UHFFFAOYSA-N O=Cc1ccc([nH]1)CCCCCCCCCCCCCC(C)C NPC101138 C21H30O5 362.21 -0.3801 3.22 2.96 5 0 61.83 4 5 26 0 InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13+,14-,15+,17+,19-,20+,21-/m0/s1 YPVJSAYFTDREBJ-KAQOAFHOSA-N CO[C@@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1CC[C@H](C2)[C@@H](C3=O)C)C NPC101139 C13H20N2O3 252.15 -2.3885 2.34 1.873 5 5 84.75 8 2 18 0 InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1 OGMKEJTXCCFISS-MROQNXINSA-N OC[C@@H](c1ccccc1)NC[C@H]1NC[C@@H]([C@@H]1O)O NPC101147 C8H14O 126.10 0.4056 2.23 2.495 1 0 17.07 6 0 9 0 InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3 PYLMCYQHBRSDND-UHFFFAOYSA-N CCCC=C(C=O)CC NPC101165 C14H11N3 221.10 -0.7254 2.67 4.576 3 2 48.77 1 3 17 0 InChI=1S/C14H11N3/c15-14-13-8-16-7-6-11(13)12(9-17-14)10-4-2-1-3-5-10/h1-9H,(H2,15,17) UGLZUYWXOHMUSU-UHFFFAOYSA-N N=c1[nH]cc(c2c1cncc2)c1ccccc1 NPC101174 C3H3NS 85.00 0.5906 1.57 0.723 1 0 41.13 0 1 5 0 InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H FZWLAAWBMGSTSO-UHFFFAOYSA-N c1nccs1 NPC101191 C21H18O11 446.08 -3.5292 2.56 1.249 7 6 183.21 10 4 32 1 InChI=1S/C21H18O11/c22-9-6-11(24)17(31-21-16(27)14(25)15(26)19(32-21)20(28)29)18-13(9)10(23)7-12(30-18)8-4-2-1-3-5-8/h1-7,14-16,19,21-22,24-27H,(H,28,29)/t14-,15-,16+,19-,21+/m0/s1 YFWMSXQNCPRTKO-ZUGPOPFOSA-N OC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC101207 C35H45NO9 623.31 0.1434 4.21 1.435 9 6 184.95 14 2 45 1 InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 YIELQFCSZNNHLS-AIGVRGBASA-N OC1=NC2=C(C)C(=O)c3c(C2=O)cc(c(c3C(=O)/C(=C/[C@H](C)[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C1)C)O)C)O)C)O)C)O)/C)O)C NPC10121 C72H116O25 1380.78 -10.725 6.63 13.97 25 7 339.11 46 7 97 4 InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-32-38-50(74)92-66-65(97-68-56(80)54(78)52(76)42(5)84-68)61(95-71-64(91-51(75)40-39-47-33-28-26-29-34-47)57(81)59(44(7)87-71)93-67(83)41(4)12-3)46(9)88-72(66)94-60-45(8)86-69-58(82)62(60)90-49(73)37-31-25-22-19-20-23-30-36-48(35-27-14-11-2)89-70-63(96-69)55(79)53(77)43(6)85-70/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54+,55-,56+,57+,58+,59-,60-,61-,62-,63+,64+,65+,66+,68-,69-,70-,71-,72-/m0/s1 CSINLULLXMOZES-GMYURCAZSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)/C=C/c1ccccc1)O)OC(=O)[C@H](CC)C)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC)O NPC101233 C20H30O5 350.21 -1.2604 3.11 0.511 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1 NFENNPKUXFGPST-WEMBNSTNSA-N O[C@H]1C[C@H]2[C@]3(C)[C@@H](O)CCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C NPC101249 C5H9NO3 131.06 -1.3857 1.57 -1.549 4 2 80.39 6 0 9 0 InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) ZGXJTSGNIOSYLO-UHFFFAOYSA-N NCC(=O)CCC(=O)O NPC101255 C30H26O6 482.17 -0.1428 4.1 5.693 1 2 85.22 7 6 36 1 InChI=1S/C30H26O6/c1-16-11-22(17-3-6-19(31)7-4-17)29-24(12-16)23-13-18-5-10-28(33)35-25(18)15-27(23)36-30(29)21-9-8-20(32)14-26(21)34-2/h3-10,12-15,22,24,29-32H,11H2,1-2H3/t22-,24-,29-,30+/m0/s1 PRFNZHGCOFIZAC-ZKQAZLPASA-N COc1cc(O)ccc1[C@H]1Oc2cc3oc(=O)ccc3cc2[C@H]2[C@@H]1[C@@H](CC(=C2)C)c1ccc(cc1)O NPC101285 C15H24O 220.18 1.9144 3 4.607 1 0 12.53 3 3 16 0 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 NVEQFIOZRFFVFW-GUIRCDHDSA-N C=C1CC[C@@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C NPC101294 C18H16O5 312.10 -0.659 2.89 3.124 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 ZXJJBDHPUHUUHD-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2OC)OC NPC101307 C20H36O2 308.27 1.9765 3.44 5.989 2 2 40.46 11 2 22 1 InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 XVULBTBTFGYVRC-GRLGQGAKSA-N C=C[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C NPC101312 C18H17NO5 327.11 0.9085 2.78 2.058 1 1 73.95 7 4 24 0 InChI=1S/C18H17NO5/c1-9(2)4-5-10-12-13(14(20)17-16(10)23-8-24-17)19-18-11(6-7-22-18)15(12)21-3/h4,6-7,20H,5,8H2,1-3H3 DVYGQAMJPXHFED-UHFFFAOYSA-N COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O NPC101350 C22H17N3O3 371.13 -1.2082 3.22 3.676 4 2 80 6 5 28 0 InChI=1S/C22H17N3O3/c1-27-12-4-6-15-17(11-24-18(15)9-12)22(26)21-20-16(7-8-23-21)14-5-3-13(28-2)10-19(14)25-20/h3-11,24-25H,1-2H3 WPMVYZFRMATFJA-UHFFFAOYSA-N COc1ccc2c(c1)[nH]cc2C(=O)c1nccc2c1[nH]c1c2ccc(c1)OC NPC101366 C17H14O5 298.08 -0.9971 2.78 2.354 1 2 75.99 6 3 22 0 InChI=1S/C17H14O5/c1-9-12(18)7-14-15(16(9)19)17(20)11(8-22-14)10-5-3-4-6-13(10)21-2/h3-8,18-19H,1-2H3 MNTFQBBYPKFUJE-UHFFFAOYSA-N COc1ccccc1c1coc2c(c1=O)c(O)c(c(c2)O)C NPC101372 C28H42N2O6 502.30 2.2617 3.66 5.4 8 4 124.59 13 2 36 1 InChI=1S/C28H42N2O6/c1-17-13-21-10-8-11-22(16-21)30-27(32)18(2)9-7-12-23(34-5)26(36-28(29)33)20(4)15-19(3)25(31)24(14-17)35-6/h8-11,15-17,19,23-26,31H,7,12-14H2,1-6H3,(H2,29,33)(H,30,32)/b18-9+,20-15+/t17-,19+,23+,24+,25-,26+/m1/s1 VSRDDIXOACNXNB-DULVUOHVSA-N CO[C@H]1C[C@H](C)Cc2cccc(c2)N=C(O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/C NPC101376 C21H22O6 370.14 -1.1735 3.11 1.912 1 2 77.38 6 5 27 0 InChI=1S/C21H22O6/c1-21(2)19(23)5-10-4-12-16(8-15(10)27-21)25-9-13-11-6-18(24-3)14(22)7-17(11)26-20(12)13/h4,6-8,13,19-20,22-23H,5,9H2,1-3H3/t13-,19+,20-/m0/s1 SEIHXYPYVZURAM-SVIJTADQSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1cc1c(c2)OC([C@@H](C1)O)(C)C NPC101399 C39H32O14 724.18 -3.3918 4.21 5.437 8 6 218.74 18 6 53 3 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 NPC101400 C29H40O9 532.27 -0.8453 3.66 2.349 9 2 124.05 7 5 38 0 InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19+,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1 NSFWWJIQIKBZMJ-NYUDFZJYSA-N O=C1/C=CC=C[C@@H](OCC[C@H]([C@@H](C(=O)OC[C@]23[C@]4([C@H](O1)C[C@H]([C@]14CO1)O[C@@H]3C=C(CC2)C)C)O)C)[C@@H](O)C NPC101450 C47H82O6 742.61 -2.1712 5.97 15.203 6 2 85.22 31 5 53 2 InChI=1S/C47H82O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)53-39-28-29-45(6)35-27-31-46(7)34(33-32-37(52-42(33)51-9)41(49)44(4,5)50)26-30-47(46,8)36(35)24-25-38(45)43(39,2)3/h24,33-35,37-39,41-42,49-50H,10-23,25-32H2,1-9H3/t33-,34-,35-,37+,38-,39-,41-,42-,45+,46-,47+/m0/s1 MPBJLXGRNXJCFS-YNQRKBCVSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H]1C[C@@H](O[C@@H]1OC)[C@@H](C(O)(C)C)O)C)C NPC101462 C30H50O4 474.37 1.4397 4.32 6.614 4 4 80.92 16 4 34 1 InChI=1S/C30H50O4/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19-22,24-26,31-34H,8-13,15,17H2,1-7H3/t19-,20+,21-,22-,24+,25+,26-,27+,28-,29-,30+/m1/s1 AVFNYXHRDYAHNF-HEVJPHJFSA-N OC[C@@]1(C)[C@@H](O)CC[C@@H]2C1=C[C@H](O)[C@@H]1[C@@]2(C)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C[C@H](C=C(C)C)O)C)C NPC101475 C30H50O2 442.38 1.9209 4.54 9.359 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 PSZDOEIIIJFCFE-OSQDELBUSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C NPC1015 C30H46O4 470.34 1.4855 4.32 6.064 4 2 74.6 14 4 34 1 InChI=1S/C30H46O4/c1-18(2)14-20(32)15-19(3)21-10-11-30(7)26-24(33)16-23-22(8-9-25(34)28(23,5)17-31)27(26,4)12-13-29(21,30)6/h14,16,19,21-22,25-26,31,34H,8-13,15,17H2,1-7H3/t19-,21-,22-,25+,26-,27+,28-,29-,30+/m1/s1 OXQKEJMRPYQVRC-UGYWPJPOSA-N OC[C@@]1(C)[C@@H](O)CC[C@@H]2C1=CC(=O)[C@@H]1[C@@]2(C)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC(=O)C=C(C)C)C)C NPC10150 C15H20O4 264.14 -0.0682 2.67 0.506 4 1 55.76 5 4 19 0 InChI=1S/C15H20O4/c1-9-6-15-13(3,7-10(9)17)12(2)5-4-11(18-15)14(12,8-16)19-15/h6,11,16H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m1/s1 KTGHJWMKLMSJIQ-KJWHEZOQSA-N OC[C@@]12O[C@@]34O[C@@H]1CC[C@]2(C)[C@@]3(C)CC(=O)C(=C4)C NPC101503 C13H14O4 234.09 0.0421 2.45 1.734 3 1 55.76 8 1 17 0 InChI=1S/C13H14O4/c1-3-12(15)9-17-13-6-4-11(5-7-13)8-16-10(2)14/h1,4-7,12,15H,8-9H2,2H3/t12-/m0/s1 HPYUVJOUOVWPNC-LBPRGKRZSA-N C#C[C@@H](COc1ccc(cc1)COC(=O)C)O NPC10154 C29H40O4 452.29 1.7802 4.21 7.999 3 2 66.76 14 3 33 1 InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27+,28-,29+/m0/s1 LXORINFASUBZBQ-JXZRNQGZSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C/c1ccc(cc1)O NPC101543 C29H26N4O3 478.20 -1.0972 3.88 4.307 4 2 85.05 8 7 36 0 InChI=1S/C29H26N4O3/c1-34-20-10-6-8-18-24-22(36-3)14-31-27(29(24)33-25(18)20)16-12-11-15(16)26-28-23(21(35-2)13-30-26)17-7-4-5-9-19(17)32-28/h4-10,13-16,32-33H,11-12H2,1-3H3/t15-,16-/m1/s1 MQTKEFAXTQTDJF-HZPDHXFCSA-N COc1cccc2c1[nH]c1c2c(OC)cnc1[C@@H]1CC[C@H]1c1ncc(c2c1[nH]c1c2cccc1)OC NPC101616 C17H22O 242.17 2.5213 3.22 5.831 1 1 20.23 9 0 18 1 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=CCC#CC#C[C@H](C=C)O NPC101622 C24H40O5 408.29 2.8297 3.55 4.433 5 1 72.83 23 0 29 1 InChI=1S/C24H40O5/c1-18(2)13-14-24(27)20(4)10-8-12-23(17-29-22(6)26)11-7-9-19(3)15-16-28-21(5)25/h11,13,15,20,24,27H,7-10,12,14,16-17H2,1-6H3/b19-15+,23-11-/t20-,24+/m0/s1 BZAVZICHJGLLNC-YNWBCAHYSA-N CC(=O)OC/C(=CCC/C(=C/COC(=O)C)/C)/CCC[C@@H]([C@@H](CC=C(C)C)O)C NPC101624 C21H26O7 390.17 -1.888 3 1.68 3 3 97.61 13 3 28 0 InChI=1S/C21H26O7/c1-25-18-9-12(4-6-16(18)22)8-14-15(11-28-21(14)27-3)20(24)13-5-7-17(23)19(10-13)26-2/h4-7,9-10,14-15,20-24H,8,11H2,1-3H3/t14-,15+,20-,21-/m1/s1 WZOCBGLXULOIIY-IALDWUNLSA-N CO[C@@H]1OC[C@@H]([C@H]1Cc1ccc(c(c1)OC)O)[C@@H](c1ccc(c(c1)OC)O)O NPC101636 C29H32O15 620.17 -4.4992 3 -0.493 11 7 231.13 17 5 44 2 InChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1 WXBYVUCALCQKLS-MRBYITRJSA-N CC(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]1O)C NPC101651 C28H42O5 458.30 1.108 3.99 8.118 5 0 69.67 12 4 33 1 InChI=1S/C28H42O5/c1-18(30)33-17-28-13-7-12-25(2,3)21(28)10-15-27(5)22-9-8-19(24(31)32-6)20(16-29)26(22,4)14-11-23(27)28/h8,16,20-23H,7,9-15,17H2,1-6H3/t20-,21-,22+,23-,26+,27-,28+/m0/s1 ASDDNTIFAUVZTF-UAAQQQAZSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@@]1(CCCC2(C)C)COC(=O)C)C(=O)OC NPC101670 C11H14O5 226.08 -1.5031 2.12 -0.219 5 1 72.83 8 1 16 0 InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3 KMNCHTPRXWQOIZ-UHFFFAOYSA-N COC1=CC(=O)C=C(C1(O)CC(=O)C)OC NPC101676 C28H38N2O5 482.28 2.0255 3.77 4.26 7 1 82.81 14 4 35 0 InChI=1S/C28H38N2O5/c1-18(2)22-9-7-19(3)23-14-25(34-26(32)10-8-21-15-30(5)17-29-21)27(4)11-12-28(33-6,35-27)20(16-31)13-24(22)23/h7-8,10-13,15,17-18,22-25,31H,9,14,16H2,1-6H3/b10-8+,20-13-/t22-,23+,24-,25+,27+,28-/m1/s1 KRKBJGWABZAQHV-MMFKBRBESA-N OC/C/1=C/[C@H]2[C@@H](C[C@@H]([C@]3(O[C@]1(OC)C=C3)C)OC(=O)/C=C/c1ncn(c1)C)C(=CC[C@@H]2C(C)C)C NPC101686 C31H42O17 686.24 -3.8822 3 -0.823 16 8 260.59 24 4 48 3 InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1 STKUCSFEBXPTAY-YTECAPLWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(/C/2=CC)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC101719 C40H64N6O6 724.49 -0.4446 4.54 7.05 12 3 157.91 38 1 52 3 InChI=1S/C40H64N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h1,17,19-20,22-23,25-29,31-34H,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48)/t28-,29+,31+,32+,33+,34+/m1/s1 VQNWOYVWHDVFJY-CWXFOQKSSA-N C#CCCCC[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=N)O)Cc1ccccc1)C)C)C)C(C)C)O)C(C)C)C)C(C)C)C)C NPC101731 C27H24O11 524.13 -2.8976 3.22 0.777 2 4 153.37 13 5 38 0 InChI=1S/C27H24O11/c1-33-19-6-13(7-20(34-2)25(19)32)26-23(11-28)38-27-21(35-3)4-12(5-22(27)37-26)17-10-16(31)24-15(30)8-14(29)9-18(24)36-17/h4-10,23,26,28-30,32H,11H2,1-3H3/t23-,26-/m1/s1 KIEFQALNZCXSHH-ZEQKJWHPSA-N OC[C@H]1Oc2c(OC)cc(cc2O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O NPC101744 C48H78O18 942.52 -4.5051 4.76 4.145 18 11 294.98 28 8 66 2 InChI=1S/C48H78O18/c1-21-10-15-48(17-16-46(6)24(30(48)22(21)2)8-9-28-44(4)13-12-29(51)45(5,20-50)27(44)11-14-47(28,46)7)43(60)66-42-37(58)34(55)32(53)26(64-42)19-61-40-38(59)35(56)39(25(18-49)63-40)65-41-36(57)33(54)31(52)23(3)62-41/h8,21-23,25-42,49-59H,9-20H2,1-7H3/t21-,22+,23+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 KJNOFQIXRNJCSC-MYKCRJTGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O)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 NPC101746 C7H15NO5 193.10 -2.9507 1.57 -1.172 6 6 113.18 8 1 13 1 InChI=1S/C7H15NO5/c9-1-3-6(12)7(13)5(8-3)4(11)2-10/h3-13H,1-2H2/t3-,4-,5-,6-,7-/m1/s1 ZJRUOSSQTZGFJV-NYMZXIIRSA-N OC[C@H]([C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO)O NPC101752 C19H24O4 316.17 2.0192 3.11 3.227 1 1 55.76 11 2 23 0 InChI=1S/C19H24O4/c1-11(2)7-8-14-17-13(9-10-19(4,5)23-17)16(21)15(12(3)20)18(14)22-6/h7,9-10,21H,8H2,1-6H3 SNOBAAJBUYVOEZ-UHFFFAOYSA-N COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c(c1C(=O)C)O NPC101755 C22H22O7 398.14 -0.6687 3.11 2.289 2 0 72.45 7 5 29 0 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20+/m0/s1 ZGLXUQQMLLIKAN-CJMONDIMSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 NPC101769 C16H10O6 298.05 -1.6924 2.56 1.791 3 2 100.9 5 3 22 0 InChI=1S/C16H10O6/c1-22-16-9(6-17)14(20)15(21)10-11(16)13(19)8-5-3-2-4-7(8)12(10)18/h2-6,20-21H,1H3 RAHSTXHHUJYBPE-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2c(c(c1C=O)O)O NPC101807 C20H18O7 370.11 -2.0425 2.89 1.666 3 1 75.61 3 6 27 0 InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1 CAQZFLPWHBKTTR-WNISUXOKSA-N O[C@]12CO[C@@H]([C@H]1CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 NPC101811 C10H13Br2Cl 325.91 4.0538 2.23 3.945 0 0 0 9 0 13 0 InChI=1S/C10H13Br2Cl/c1-7(2)10(12)5-4-9(6-11)8(3)13/h6H,3-5H2,1-2H3/b9-6- HADZLPWHSAKXHN-TWGQIWQCSA-N Br/C=C(C(=C)Cl)/CCC(=C(C)C)Br NPC101825 C38H60O7 628.43 -3.0754 4.87 8.363 7 2 110.13 27 4 45 2 InChI=1S/C38H60O7/c1-7-9-11-13-14-16-17-19-31(39)44-25-28-22-29-33-35(5,6)37(33,45-32(40)20-18-15-12-10-8-2)23-27(4)38(29,43)30-21-26(3)34(41)36(30,42)24-28/h21-22,27,29-30,33,42-43H,7-20,23-25H2,1-6H3/t27-,29+,30-,33-,36-,37+,38-/m1/s1 BJFULXIXCCBDTJ-SWEQPJHZSA-N CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)CCCCCCC)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C NPC10183 C8H16 112.13 3.1663 2.34 3.995 0 0 0 6 0 8 0 InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 FXNDIJDIPNCZQJ-UHFFFAOYSA-N CC(=C)CC(C)(C)C NPC101830 C18H16O7 344.09 -1.9197 2.67 1.882 2 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3 YSXFFLGRZJWNFM-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O NPC101842 C20H26O5 346.18 -0.0539 3.11 2.569 5 1 72.83 3 5 25 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 NPC101886 C28H42O3 426.31 3.4095 4.21 7.681 3 1 38.69 10 3 31 1 InChI=1S/C28H42O3/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/h7-8,15-16,19-24,29H,1,9-14,17H2,2-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 MSFASZXZLNRTBR-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 NPC101894 C20H24O4 328.17 3.2926 3.22 4.683 2 0 44.76 11 2 24 0 InChI=1S/C20H24O4/c1-13(2)6-8-22-16-10-15(5)20-17(23-9-7-14(3)4)12-19(21)24-18(20)11-16/h6-7,10-12H,8-9H2,1-5H3 YYRFSVLPVFHWOJ-UHFFFAOYSA-N CC(=CCOc1cc(C)c2c(c1)oc(=O)cc2OCC=C(C)C)C NPC101957 C18H14O5 310.08 -0.4307 2.89 2.014 1 2 75.99 4 4 23 0 InChI=1S/C18H14O5/c1-18(2)6-5-10-13(23-18)8-14-15(16(10)20)17(21)11-7-9(19)3-4-12(11)22-14/h3-8,19-20H,1-2H3 AQJGDWRSGSISRW-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C NPC101965 C29H40O9 532.27 -0.8453 3.66 2.349 9 2 124.05 7 5 38 0 InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1 NSFWWJIQIKBZMJ-PAGWOCKZSA-N O=C1/C=CC=C[C@@H](OCC[C@H]([C@@H](C(=O)OC[C@]23[C@]4([C@H](O1)C[C@H]([C@]14CO1)O[C@@H]3C=C(CC2)C)C)O)C)[C@H](O)C NPC101980 C48H72N2O12S 900.48 4.8199 5.09 7.002 14 6 238.09 28 3 63 3 InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)36(52)19-17-27(3)21-29(5)22-33(9)37(23-28(4)16-18-32(8)46(56)62-44)59-47-42(55)41(54)40(53)39(24-51)60-47/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13+,19-17+,27-21-,28-23+,29-22-,30-14+,32-18+/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1 DCUUIFQQELZBFD-OUEDXNQNSA-N CN=C(O[C@H](c1scc(n1)[C@H]1OC(=O)/C(=C/C/C(=C/[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)/C=C(/C)C=C(/C=C/[C@H]([C@@H]([C@@H](/C(=C/C=C/[C@@H]1C)/C)OC)C)O)C)/C)/C)CC(C)C)O NPC101991 C39H34O8 630.23 -0.1023 4.87 6.273 0 5 132.75 12 8 47 1 InChI=1S/C39H34O8/c1-19(2)4-8-26-30(42)11-10-29(38(26)44)39-37-27(25-9-7-24(41)18-34(25)46-39)12-20(3)13-28(37)36-31(43)14-22(16-35(36)47-39)32-15-21-5-6-23(40)17-33(21)45-32/h4-7,9-11,13-18,27-28,37,40-44H,8,12H2,1-3H3/t27-,28-,37-,39+/m0/s1 SCNZCLDHJJSZBK-ROLQACJLSA-N CC(=CCc1c(O)ccc(c1O)[C@]12Oc3cc(cc(c3[C@H]3[C@@H]2[C@H](c2c(O1)cc(O)cc2)CC(=C3)C)O)c1oc2c(c1)ccc(c2)O)C NPC101996 C14H10O6 274.05 -1.8506 2.34 0.17 1 3 96.22 5 3 20 0 InChI=1S/C14H10O6/c1-19-11-4-7-10(5-8(11)16)20-12-3-6(15)2-9(17)13(12)14(7)18/h2-5,15-17H,1H3 CLZONBOPXUGYNY-UHFFFAOYSA-N COc1cc2c(cc1O)oc1c(c2=O)c(O)cc(c1)O NPC102003 C18H18O7 346.11 -1.439 2.67 1.65 1 3 105.45 12 2 25 0 InChI=1S/C18H18O7/c1-23-15-9-14(22)16(18(25-3)17(15)24-2)12(20)7-5-10-4-6-11(19)13(21)8-10/h4-9,19,21-22H,1-3H3/b7-5+ ZORDSTUSHFTNGS-FNORWQNLSA-N COc1cc(O)c(c(c1OC)OC)C(=O)/C=C/c1ccc(c(c1)O)O NPC102008 C33H35FN2O5 558.25 -0.8066 4.21 8.609 7 4 115.28 19 4 41 2 InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 XUKUURHRXDUEBC-KAYWLYCHSA-N O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=Nc1ccccc1)O NPC102015 C57H92O25 1176.59 -6.1159 4.98 -0.899 25 8 334.43 38 9 82 3 InChI=1S/C57H92O25/c1-25-46(33(68-9)20-39(72-25)77-32-14-15-53(7)31(19-32)13-16-56(66)37(53)23-38(76-30(6)60)54(8)55(65,29(5)59)17-18-57(54,56)67)79-40-21-34(69-10)47(26(2)73-40)80-41-22-35(70-11)48(27(3)74-41)81-52-45(64)50(71-12)49(28(4)75-52)82-51-44(63)43(62)42(61)36(24-58)78-51/h13,25-28,32-52,58,61-67H,14-24H2,1-12H3/t25-,26-,27-,28-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54-,55-,56+,57-/m1/s1 ILIYDXHSTQCKOH-XRVJZQCTSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C NPC102016 C51H84O23 1064.54 -6.977 4.54 0.436 23 14 366.29 34 9 74 3 InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 GMCGZPQYTRHQRU-DKWQWWTLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC102028 C27H32O16 612.17 -4.9359 2.67 -1.956 11 8 243.52 18 5 43 2 InChI=1S/C27H32O16/c1-37-9-5-12-17(20(32)16-10(29)3-4-11(38-2)25(16)40-12)13(6-9)41-27-24(36)22(34)19(31)15(43-27)8-39-26-23(35)21(33)18(30)14(7-28)42-26/h3-6,14-15,18-19,21-24,26-31,33-36H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1 AHBKLQCFFXMAJT-YUMVGKRXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(=O)c3c(o4)c(OC)ccc3O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC102044 C21H22O5 354.15 0.2519 3.22 2.821 0 2 68.15 8 4 26 0 InChI=1S/C21H22O5/c1-11(2)4-5-12-6-14-18(8-16(12)22)25-10-15-13-7-20(24-3)17(23)9-19(13)26-21(14)15/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21-/m0/s1 CVUYVQZALVRDIK-BTYIYWSLSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1cc(c(c2)O)CC=C(C)C NPC102048 C22H36O5 380.26 0.8674 3.33 2.371 5 3 86.99 14 2 27 0 InChI=1S/C22H36O5/c1-14(8-9-23)6-7-18-15(2)19(26)10-20-21(4,13-27-16(3)24)11-17(25)12-22(18,20)5/h8,17-20,23,25-26H,2,6-7,9-13H2,1,3-5H3/b14-8-/t17-,18-,19+,20-,21+,22+/m0/s1 LVWOPFFOQPENHP-QWCRRRAASA-N OC/C=C(CC[C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)C[C@]2(C)COC(=O)C)/C NPC10205 C24H26O10 474.15 -2.2429 3 2.06 7 4 151.98 15 3 34 0 InChI=1S/C24H26O10/c1-13(25)15-6-9-17(18(11-15)31-2)33-24-23(30)22(29)21(28)19(34-24)12-32-20(27)10-5-14-3-7-16(26)8-4-14/h3-11,19,21-24,26,28-30H,12H2,1-2H3/b10-5+/t19-,21-,22+,23-,24-/m1/s1 ZZDJNPFVWSOKTO-TULNHCNLSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C NPC102053 C31H32O11 580.19 -3.3149 3.66 2.081 8 5 172.21 12 6 42 0 InChI=1S/C31H32O11/c1-12-8-15-4-5-16-25(24(15)18(33)9-12)30(38)26-17(32)6-7-21(27(26)29(16)37)41-22-11-20(35)31(14(3)40-22)42-23-10-19(34)28(36)13(2)39-23/h4-9,13-14,19-20,22-23,28,31-36H,10-11H2,1-3H3/t13-,14-,19-,20-,22+,23+,28-,31-/m1/s1 NIYADHCAUUYEPB-YWQDWRTKSA-N O[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)C)Oc1ccc(c2c1C(=O)c1ccc3c(c1C2=O)c(O)cc(c3)C)O NPC102065 C10H14BrIO4 403.91 0.9983 1.9 2.797 4 1 55.76 10 1 16 0 InChI=1S/C10H14BrIO4/c1-3-4-6(13)7-8(11)10(5-12,15-2)16-9(7)14/h6,13H,3-5H2,1-2H3/t6-,10-/m1/s1 YRYRVZXFQIQXET-LHLIQPBNSA-N CCC[C@H](C1=C(Br)[C@](OC1=O)(CI)OC)O NPC102078 C7H5N5O4 223.03 -1.6359 1.24 -0.275 9 5 147.23 3 2 16 0 InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14) WFICTSPBINOLJT-UHFFFAOYSA-N OC(=O)c1nc2c(O)nc(=N)[nH]c2[nH]c1=O NPC102088 C36H56O10 648.39 -1.0094 4.32 2.42 10 6 173.98 17 6 46 1 InChI=1S/C36H56O10/c1-16-17(2)25-18-11-19(38)29-34(6)13-21(45-31-28(43)27(42)26(41)22(15-37)46-31)30(44)32(3,4)23(34)9-10-35(29,7)36(18,8)24(40)14-33(25,5)12-20(16)39/h11,16-17,21-31,37,40-44H,9-10,12-15H2,1-8H3/t16-,17-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30-,31+,33+,34-,35+,36-/m0/s1 FKHLQJPIXQUHHY-VAHYPXJQSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@H](C([C@H]2O)(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)[C@@H](O)C[C@@]2([C@H]3[C@@H](C)[C@H](C)C(=O)C2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC102156 C30H50O4 474.37 2.1099 4.32 8.508 4 1 55.76 11 5 34 1 InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1 ZHWDSUNHEWADAB-UJTCPHDRSA-N O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C NPC102197 C20H28O3 316.20 0.8303 3.33 4.351 3 1 54.37 7 3 23 0 InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1 ZEFZXYIOMPBINF-JQERWDHBSA-N O=C1C[C@@H]2[C@]([C@@H]3C1=CC(=CC3)C(C)C)(C)CCC[C@@]2(C)C(=O)O NPC10221 C42H55NO20 893.33 -3.793 3.77 2.166 19 7 297.48 32 5 63 3 InChI=1S/C42H55NO20/c1-20-37(58-23(4)46)38(62-40-35(52)33(50)31(48)28(60-40)18-55-21(2)44)39(63-41-36(53)34(51)32(49)29(61-41)19-56-22(3)45)42(57-20)59-27-13-8-25(9-14-27)16-17-43-30(47)15-10-24-6-11-26(54-5)12-7-24/h6-15,20,28-29,31-42,48-53H,16-19H2,1-5H3,(H,43,47)/b15-10-/t20-,28+,29+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42-/m0/s1 BAQZGZKEEFSETE-KHIRXCIMSA-N COc1ccc(cc1)/C=CC(=NCCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O NPC102216 C14H14O3 230.09 -1.2561 2.67 3.009 0 3 60.69 6 2 17 0 InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 QNLYZTMYRVYPMN-UHFFFAOYSA-N Oc1cc(CCc2ccccc2O)cc(c1)O NPC102245 C15H16Br2N2O3 429.95 0.5304 2.34 1.976 4 1 62.13 7 3 22 0 InChI=1S/C15H16Br2N2O3/c1-19-13(20)12(15(14(19)21)4-3-5-18-15)8-6-11(22-2)10(17)7-9(8)16/h5-7,12-13,20H,3-4H2,1-2H3/t12-,13+,15-/m0/s1 BYQNGGZSSNMKGE-GUTXKFCHSA-N COc1cc(c(cc1Br)Br)[C@H]1[C@@H](O)N(C(=O)[C@@]21CCC=N2)C NPC10225 C18H20O5 316.13 -0.287 2.89 2.637 0 2 68.15 11 2 23 0 InChI=1S/C18H20O5/c1-21-14-8-10-15(19)13(11-14)6-4-5-12-7-9-16(20)18(23-3)17(12)22-2/h4,6-11,19-20H,5H2,1-3H3/b6-4+ OJCPRXZOVVHWKG-GQCTYLIASA-N COc1ccc(c(c1)/C=C/Cc1ccc(c(c1OC)OC)O)O NPC102253 C30H52O4 476.39 1.7686 4.32 6.089 4 4 80.92 16 4 34 1 InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1 SHCBCKBYTHZQGZ-DLHMIPLTSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C NPC102256 C24H32O7 432.21 0.1593 3.33 2.38 1 1 75.61 15 3 31 0 InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1 YEFOAORQXAOVJQ-RZFZLAGVSA-N COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@@](C2)(C)O)C NPC102260 C20H16O6 352.09 -0.3976 3 3.341 2 0 63.22 3 5 26 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-/m1/s1 CMJGAYUQSLJSCR-SMCAMXITSA-N O=C1OC[C@H](/C/1=Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC102277 C25H22O10 482.12 -3.938 3.11 0.025 3 6 166.14 11 5 35 1 InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1 BMLIIPOXVWESJG-KEDVUCMTSA-N OC[C@H]1c2cc(cc(c2O[C@@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC102280 C30H24O10 544.14 -3.8841 3.66 1.673 2 7 169.3 9 7 40 1 InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27+,29+,30-/m1/s1 LQRHGTVFFPMWCG-BDHPMLJSSA-N Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O NPC102292 C20H30O2 302.22 0.6521 3.44 5.289 2 1 37.3 4 4 22 1 InChI=1S/C20H30O2/c1-12-13-6-7-15-19(4)10-5-9-18(2,3)14(19)8-11-20(15,16(12)21)17(13)22/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17-,19-,20-/m1/s1 COTLKOPMPRAKRJ-NGZXWKFYSA-N C=C1[C@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)CC[C@H]1[C@@]3(C)CCCC1(C)C NPC102313 C15H24O2 236.18 0.914 2.89 3.773 2 1 37.3 5 2 17 0 InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m1/s1 CEVNHRPKRNTGKO-MRLBHPIUSA-N O=C[C@@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C NPC102316 C28H32O10 528.20 -0.8586 3.44 0.253 10 3 156.66 7 7 38 0 InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1 QFAOFAWTSOFSQA-HRLARMCRSA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C NPC10232 C23H34O6 406.24 -1.5623 3.33 1.439 6 4 107.22 7 5 29 0 InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 ZNDMLUUNNNHNKC-HZXDTFASSA-N OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O NPC102336 C15H28O2 240.21 0.1703 2.89 3.575 2 2 40.46 7 2 17 0 InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11?,12-,14-,15-/m1/s1 LKKDASYGWYYFIK-ZJPTYJIISA-N CC(C1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(O)C NPC102338 C22H28N2O3 368.21 -0.7897 3.33 3.811 5 1 54.56 8 4 27 0 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1 NMLUOJBSAYAYEM-QALMDFCDSA-N CO/C=C([C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC NPC102352 C19H26O6 350.17 -0.9807 2.89 -0.64 6 3 104.06 7 4 25 0 InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h6-8,10,12-16,20,22-23H,5H2,1-4H3/t7-,8-,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1 ROIUBSDBUACGGP-HNPWBXESSA-N O[C@H]1C[C@@H](C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C NPC102367 C35H44O15 704.27 -2.9095 3.66 -0.426 12 8 249.97 22 6 50 2 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 CC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC102372 C20H24O4 328.17 -0.4938 3.22 3.383 1 2 66.76 5 5 24 0 InChI=1S/C20H24O4/c1-9-6-11-16(22)14-12(21)7-13-19(2,5-4-10-8-20(10,13)3)15(14)17(23)18(11)24-9/h9-10,13,22-23H,4-8H2,1-3H3/t9-,10-,13+,19-,20+/m0/s1 GPIGVCZXQKXKDE-UENNIIOHSA-N C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)C1 NPC102414 C30H46O3 454.34 3.7582 4.43 8.337 3 2 57.53 14 4 33 1 InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24-25,31H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20?,21-,24+,25+,28-,29-,30+/m1/s1 QFPLAAZRZNKRRY-FHZHDSSISA-N CC(=CCCC([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C NPC102423 C9H9NO 147.07 -0.8691 2.23 1.859 2 2 36.02 2 2 11 0 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 IVYPNXXAYMYVSP-UHFFFAOYSA-N OCc1c[nH]c2c1cccc2 NPC102426 C32H52O4 500.39 2.8809 4.54 10.397 4 2 66.76 16 5 36 1 InChI=1S/C32H52O4/c1-19(2)10-9-11-20(3)22-14-15-30(8)24-13-12-23-28(5,6)26(35)25(34)27(36-21(4)33)32(23)18-31(24,32)17-16-29(22,30)7/h10,20,22-27,34-35H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25+,26+,27+,29-,30+,31+,32-/m1/s1 SCANIPNDFBXCDO-VBCRDMQMSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](OC(=O)C)[C@@H](O)[C@@H](C2(C)C)O)C)C)C NPC102439 C48H78O18 942.52 -3.8591 4.76 4.243 18 11 294.98 28 8 66 2 InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1 YGSBJLPWANWGED-HYXYOFMCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC102463 C15H22O2 234.16 0.8124 2.89 1.489 2 1 29.46 5 3 17 0 InChI=1S/C15H22O2/c1-9-5-6-11-12-10(9)7-17-8-15(12,4)13(16)14(11,2)3/h7,9,13,16H,5-6,8H2,1-4H3/t9-,13-,15-/m1/s1 FMUFYIFXWSUYSC-XXLQHYSLSA-N C[C@@H]1CCC2=C3C1=COC[C@@]3(C)[C@@H](C2(C)C)O NPC102465 C34H40O16 704.23 -4.024 3.44 1.28 16 6 245.04 17 7 50 2 InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34-/m0/s1 QHFGKHHBXLUOJV-ROCAPRSOSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)c2ccccc2)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC102505 C74H120O38 1616.75 -9.5332 5.42 -1.658 38 21 589.58 49 13 112 3 InChI=1S/C74H120O38/c1-26-40(80)46(86)52(92)60(103-26)101-24-35-45(85)48(88)59(111-64-54(94)49(89)56(27(2)104-64)108-63-55(95)57(33(78)23-99-63)109-61-50(90)41(81)30(75)20-97-61)67(106-35)112-68(96)74-17-16-69(3,4)18-29(74)28-10-11-37-71(7)14-13-39(70(5,6)36(71)12-15-72(37,8)73(28,9)19-38(74)79)107-65-53(93)47(87)44(84)34(105-65)25-102-66-58(43(83)32(77)22-100-66)110-62-51(91)42(82)31(76)21-98-62/h10,26-27,29-67,75-95H,11-25H2,1-9H3/t26-,27-,29-,30+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,71-,72+,73+,74+/m0/s1 YFPIJADURJHEIX-QGEOELLTSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C NPC10251 C16H22O4 278.15 -1.2084 2.78 5.034 4 0 52.6 12 1 20 1 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCCCC NPC102540 C21H24O5 356.16 0.0146 3.22 2.996 0 3 79.15 10 3 26 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 COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2)c1ccc(cc1O)O NPC102592 C18H15N3O4 337.11 -1.4578 2.67 2.351 7 2 101.15 8 3 25 0 InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7+ UJECFLWSXCNVMR-BQYQJAHWSA-N COC(=O)/C=C/NC(=O)c1nc(C(=O)C)c2c(c1)c1ccccc1[nH]2 NPC102593 C15H16N2O 240.13 0.254 2.78 4.057 2 1 41.82 5 3 18 0 InChI=1S/C15H16N2O/c1-10(2)7-15-17-9-14(18-15)12-8-16-13-6-4-3-5-11(12)13/h3-6,8-10,16H,7H2,1-2H3 DJGNEEKCRPWTKI-UHFFFAOYSA-N CC(Cc1ncc(o1)c1c[nH]c2c1cccc2)C NPC102619 C37H58O12 694.39 -0.54 4.21 3.851 12 6 192.44 21 6 49 2 InChI=1S/C37H58O12/c1-17(2)18-13-23(40)37(32(45)48-31-29(44)28(43)27(42)21(16-38)47-31)12-11-34(5)19(26(18)37)14-20(39)30-35(34,6)10-9-22-33(3,4)49-24(36(22,30)7)15-25(41)46-8/h18-24,26-31,38-40,42-44H,1,9-16H2,2-8H3/t18-,19+,20+,21+,22-,23-,24+,26+,27+,28-,29+,30-,31-,34+,35+,36+,37+/m0/s1 PJRCJHUXBYLHNU-RWKILBRVSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4([C@@H]([C@H]3[C@@H](C[C@@H]2O)C(=C)C)C[C@H]([C@H]2[C@@]4(C)CC[C@@H]3[C@]2(C)[C@@H](CC(=O)OC)OC3(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC10262 C5H11NO3 133.07 -1.9293 1.57 -0.686 4 4 72.72 4 1 9 0 InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1 OQEBIHBLFRADNM-MROZADKFSA-N OC[C@H]1NC[C@@H]([C@@H]1O)O NPC102639 C20H22O2 294.16 1.8331 3.44 7.443 0 1 29.46 9 2 22 1 InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+ NFAWEPOBHKEHPO-ZHACJKMWSA-N COc1cc(O)cc(c1CC=C(C)C)/C=C/c1ccccc1 NPC102640 C29H42O8 518.29 1.4289 3.77 3.964 8 0 105.2 17 3 37 0 InChI=1S/C29H42O8/c1-10-23(33)37-21-13-15(2)24-22(35-18(5)31)14-29(9)12-11-20(34-17(4)30)16(3)25(29)27(36-19(6)32)26(21)28(24,7)8/h20-22,25-27H,3,10-14H2,1-2,4-9H3/t20-,21-,22-,25-,26-,27-,29-/m0/s1 ZWQAAAFHPAEGHU-WUJYLJESSA-N CCC(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2OC(=O)C)C)OC(=O)C)(C)C)C NPC102664 C11H10ClN3O 235.05 -0.5711 2.12 0.75 4 1 60.38 3 3 16 0 InChI=1S/C11H10ClN3O/c1-15-4-5-2-3-14-9-6(5)10(15)11(16)8(13)7(9)12/h4H,2-3,13H2,1H3 QNUUYJZICNRMSA-UHFFFAOYSA-N ClC1=C(N)C(=O)c2c3C1=NCCc3cn2C NPC102683 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-FQRDBSNUSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C NPC102686 C2H2Br2O2 215.84 1.3882 1.24 1.247 2 1 37.3 4 0 6 0 InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6) SIEILFNCEFEENQ-UHFFFAOYSA-N BrC(C(=O)O)Br NPC102708 C30H50O2 442.38 3.0086 4.54 11.089 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1 OESLKRXCBRUCJZ-BUXXFNAFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C NPC102725 C35H62O9 626.44 -2.2629 4.32 5.549 9 6 149.07 22 5 44 2 InChI=1S/C35H62O9/c1-18(2)20(11-14-43-33-32(41)29(38)26(42-6)17-44-33)8-7-19(3)27-30(39)31(40)28-22-16-25(37)24-15-21(36)9-12-34(24,4)23(22)10-13-35(27,28)5/h18-33,36-41H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34-,35-/m1/s1 RTMBOQDHPKLNKR-CMXBAIHHSA-N CO[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OCC[C@H](C(C)C)CC[C@H]([C@H]1[C@@H](O)[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C NPC10274 C30H48O4 472.36 1.0747 4.32 8.79 4 1 59.06 14 5 34 1 InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1 GRJLJZNDSQXXQB-BVNPTOFLSA-N O[C@H]1CC[C@]2([C@]3(C1)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)COC(=O)C NPC102741 C22H30O7 406.20 -2.113 3.11 0.675 7 3 113.29 8 3 29 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 NPC102755 C12H8N2O 196.06 -0.6128 2.45 2.939 3 1 45.75 1 3 15 0 InChI=1S/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14H CHQBGSRZQLMDEX-UHFFFAOYSA-N O=Cc1nccc2c1[nH]c1c2cccc1 NPC10276 C15H18O3 246.13 0.7555 2.78 1.116 3 0 43.37 2 3 18 0 InChI=1S/C15H18O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7-8,11,13H,3-6H2,1-2H3/t7-,8-,11+,13+/m0/s1 HOIDSLSDZLEMRW-HTLPYRINSA-N C=C1C(=O)O[C@H]2[C@@H]1CC1=C([C@H](C2)C)C(=O)C[C@@H]1C NPC102760 C19H22N2O4 342.16 -1.2078 2.89 0.567 4 0 51.24 4 5 25 0 InChI=1S/C19H22N2O4/c1-20-9-11-6-14-15(25-10-24-14)8-13(11)19-5-4-12(23-3)7-16(19)21(2)18(22)17(19)20/h4-6,8,12,16-17H,7,9-10H2,1-3H3/t12-,16-,17+,19-/m0/s1 VGYPIERRFRENJI-CTSOBWNQSA-N CO[C@H]1C=C[C@]23[C@H](C1)N(C)C(=O)[C@H]2N(C)Cc1c3cc2OCOc2c1 NPC102810 C38H48O8 632.33 2.9991 4.76 4.957 5 3 122.52 19 4 46 0 InChI=1S/C38H48O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,23,26-27,33,39,41H,9,12,15,17-19H2,1-8H3,(H,42,43)/b22-13- CXFIQFGADOTDPF-XKZIYDEJSA-N CC(=CCc1c2OC34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)CC1CC3C(OC4(C/C=C(C(=O)O)/C)C1O)(C)C)C NPC102815 C5H11NO4S 181.04 -1.7461 1.35 -3.074 5 2 105.84 7 0 11 0 InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 UCUNFLYVYCGDHP-BYPYZUCNSA-N OC(=O)[C@H](CCS(=O)(=O)C)N NPC102822 C20H24O10 424.14 -3.2025 2.56 -1.614 10 5 166.28 7 6 30 0 InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18-,19-,20-/m0/s1 MOCOVNGOINOTNW-XXJDAYKBSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H]([C@]13CO1)O)O)O)C)O NPC102829 C15H14O5 274.08 -2.1997 2.56 1.537 2 4 97.99 8 2 20 0 InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)7-14(19)15(20)12-6-5-11(17)8-13(12)18/h1-6,8,14,16-19H,7H2/t14-/m0/s1 SLKHLLNCFGPWAZ-AWEZNQCLSA-N Oc1ccc(cc1)C[C@@H](C(=O)c1ccc(cc1O)O)O NPC102843 C42H58O6 658.42 6.6306 5.42 9.874 6 2 96.36 25 3 48 2 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(=CC=CC=C(C=CC=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 NPC102851 C36H42O20 794.23 -4.8038 3.22 -0.2 12 8 288.28 28 5 56 3 InChI=1S/C36H42O20/c1-47-20-9-15(33(45)51-13-24-27(39)29(41)32(44)36(55-24)54-19-8-6-17(37)12-21(19)48-2)5-7-18(20)53-35-31(43)30(42)28(40)25(56-35)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3/t24-,25-,27-,28-,29+,30+,31-,32-,35-,36-/m1/s1 SKIGPZMLTSBWRM-JRGOIJCHSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC10286 C9H13NO2 167.09 -1.2775 2.12 0.464 2 3 52.49 6 1 12 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 NPC102879 C12H13ClO2 224.06 2.8007 2.45 2.915 2 1 37.3 8 0 15 0 InChI=1S/C12H13ClO2/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H,1H3,(H,14,15)/b3-2+,6-4+,7-5+,10-8+,11-9- XUUUHVRPNJADCG-HKNGRZMZSA-N C/C(=C/C=C/C=C/C=C/C=C/C(=O)O)/Cl NPC102904 C17H18O5 302.12 -1.4543 2.78 2.045 0 2 68.15 7 3 22 0 InChI=1S/C17H18O5/c1-20-16-8-11(3-5-12(16)18)14-6-4-10-7-13(19)17(21-2)9-15(10)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1 JKEOWRFBUPMWAZ-AWEZNQCLSA-N COc1cc(ccc1O)[C@@H]1CCc2c(O1)cc(c(c2)O)OC NPC102914 C36H56O10 648.39 -1.288 4.32 5.322 10 7 177.14 17 6 46 2 InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18,21-30,37-43H,2,8-17H2,1,3-6H3/t18-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1 VOJUDERLBZKDIW-BVJLKSDVSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C)[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC102934 C32H36O11 596.23 -1.8422 3.77 2.859 3 3 142.37 21 4 43 1 InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7-/t21-,22-,32+/m0/s1 NTYDMYPTASSNQW-WHGAHGNWSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=Cc1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O NPC102959 C45H72N10O16S 1040.48 -3.9861 3.44 0.418 25 12 424.44 37 3 72 3 InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/t25-,28+,29+,30-,31+,32+,33-,34-,35+,36+/m1/s1 VVBXXVAFSPEIJQ-CNCNYOROSA-N CC(C[C@H](C(=N[C@H]1[C@@H](C)OC(=O)[C@@H](N=C(O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@@H](N2C(=O)[C@@H](N=C([C@@H](N=C1O)CCCNC(=N)N)O)CC[C@H]2O)CC(C)C)C(C)C)O)N=C([C@@H](COS(=O)(=O)O)O)O)C NPC102981 C6H12O6 180.06 -3.0642 1.46 -1.458 6 6 121.38 6 1 12 1 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1 CDAISMWEOUEBRE-LKPKBOIGSA-N O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O NPC102996 C28H40O8 504.27 1.3527 3.66 3.711 8 0 105.2 16 3 36 0 InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 KFFHSFCOKCGBBW-VCPDXWRASA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C NPC103001 C18H14O4 294.09 -0.2342 3 5.469 2 0 52.6 5 3 22 1 InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3 DPIAJERHFDBLPT-UHFFFAOYSA-N CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C NPC10302 C16H16O6 304.09 -1.0663 2.56 1.127 4 1 82.06 6 3 22 0 InChI=1S/C16H16O6/c1-8-6-12(18)22-15(8)9(7-17)16-14(19)13-10(20-2)4-3-5-11(13)21-16/h3-5,8,15,17H,6-7H2,1-2H3/b16-9+/t8-,15-/m1/s1 MZQDVARUQLLSGL-LOWGJXRVSA-N OC/C(=C/1Oc2c(C1=O)c(OC)ccc2)/[C@@H]1OC(=O)C[C@H]1C NPC10304 C17H16O6 316.09 -0.6251 2.67 1.727 1 0 63.22 8 3 23 0 InChI=1S/C17H16O6/c1-19-9-5-6-12-10(7-9)14(18)11-8-13(20-2)16(21-3)17(22-4)15(11)23-12/h5-8H,1-4H3 QPTYQJBRCIANSR-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c1c(o2)c(OC)c(c(c1)OC)OC NPC103048 C20H16O4 320.10 -0.9804 3.22 6.95 4 0 52.6 6 3 24 1 InChI=1S/C20H16O4/c1-23-19-15(13-9-5-3-6-10-13)18(22)20(24-2)16(17(19)21)14-11-7-4-8-12-14/h3-12H,1-2H3 WEOWAYMMZVELOQ-UHFFFAOYSA-N COC1=C(c2ccccc2)C(=O)C(=C(C1=O)c1ccccc1)OC NPC103051 C28H44O3 428.33 1.6636 4.21 7.501 3 2 57.53 13 4 31 1 InChI=1S/C28H44O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16-21,23-24,26,29-30H,10-15H2,1-6H3/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/s1 RYMHLKHGLSCOPD-BONNHHEPSA-N C[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H](C2=CC=CC(=O)[C@]12C)O)C NPC103082 C28H40O4 440.29 0.592 4.1 7.552 2 3 77.76 9 5 32 1 InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1 FKARAOWYAAUAFW-MGRBCSRPSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CCc1c2cc(O)c(c1C)O)C)C NPC103088 C28H40O8 504.27 0.5848 3.66 3.129 8 0 108.5 19 3 36 1 InChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-25-16(5)19-12-20(30)22(17(6)34-18(7)29)23(19)24(28(8)13-33-28)26(25)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11+/t15-,17+,19-,22-,23-,24-,25-,26+,28+/m0/s1 RKAGQEAKHTWMEU-RXXFTBEBSA-N CC[C@@H](C(=O)O[C@H]1[C@@H](OC(=O)/C=C(/CC)C)C(=C)[C@H]2[C@H]([C@@H]1[C@@]1(C)CO1)[C@@H]([C@H](OC(=O)C)C)C(=O)C2)C NPC103105 C15H18O5 278.12 0.4587 2.56 2.336 2 2 83.83 11 1 20 0 InChI=1S/C15H18O5/c1-8(2)5-6-10-13(18)11(7-16)14(19)12(9(3)17)15(10)20-4/h5,7,18-19H,6H2,1-4H3 KWPIOSOVDGRDPO-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)C=O NPC103116 C21H20O7 384.12 -0.9215 3 1.915 2 3 105.45 8 4 28 0 InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3 MOBCUWLJOZHPQL-UHFFFAOYSA-N OCC1(C)CCc2c(O1)cc1c(c2OC)cc(c(=O)o1)c1ccc(cc1O)O NPC103119 C18H15N3OS 321.09 -0.2282 2.89 2.463 4 1 94.17 5 4 23 0 InChI=1S/C18H15N3OS/c1-23-18-12(6-8-19)15-14-11(7-9-20-16(14)17(18)22)10-4-2-3-5-13(10)21-15/h2-5,7,9H,6,8,19H2,1H3 KEDRDGVCNOXHKD-UHFFFAOYSA-N NCCC1=C(SC)C(=O)c2c3c1nc1ccccc1c3ccn2 NPC103130 C6H14N4O2 174.11 -2.1807 1.46 -2.924 6 5 125.22 9 0 12 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-/m1/s1 ODKSFYDXXFIFQN-SCSAIBSYSA-N NC(=N)NCCC[C@H](C(=O)O)N NPC103134 C25H36O3 384.27 0.8547 3.88 7.045 2 1 50.44 6 5 28 1 InChI=1S/C25H36O3/c1-22(2)8-6-9-23(3)18(22)7-10-24(4)19(23)12-21(27)25(5)16-14-28-13-15(16)17(26)11-20(24)25/h13-14,18-21,27H,6-12H2,1-5H3/t18-,19+,20-,21+,23-,24+,25+/m0/s1 OBGAYCPJDDFTFT-JAVRITLLSA-N O=C1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(c2c1coc2)C)O)(C)CCCC4(C)C NPC10314 C17H18O5 302.12 -0.9512 2.78 1.597 0 2 68.15 8 3 22 0 InChI=1S/C17H18O5/c1-20-13-7-6-10-11(15(13)19)5-4-9-8-12(18)16(21-2)17(22-3)14(9)10/h6-8,18-19H,4-5H2,1-3H3 OHYOIWRALJDPTD-UHFFFAOYSA-N COc1ccc2c(c1O)CCc1c2c(OC)c(c(c1)O)OC NPC10316 C20H34O2 306.26 0.4035 3.44 8.282 2 0 26.3 17 0 22 2 InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11- JYYFMIOPGOFNPK-AGRJPVHOSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OCC NPC103165 C28H44O3 428.33 0.9185 4.21 6.784 3 2 52.99 12 5 31 1 InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,22-,24-,25-,26+,27+,28-/m0/s1 MEIJIKXWOMTKCH-SDNRFBISSA-N O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3[C@H](C1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](/C=C/[C@@H](C(C)C)C)C)O)C NPC103171 C22H34O4 362.25 0.606 3.44 3.845 4 1 55.76 8 3 26 0 InChI=1S/C22H34O4/c1-12(2)16-8-7-13(3)19-18-11-14(4)17(25-15(5)23)9-10-22(6,24)21(26-18)20(16)19/h12,16-21,24H,3-4,7-11H2,1-2,5-6H3/t16-,17+,18-,19-,20-,21-,22-/m1/s1 CDRWIAOABOJFQY-CZIVXSDSSA-N CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](CC1=C)[C@@H]1[C@H]2[C@H](CCC1=C)C(C)C NPC103172 C21H28O6 376.19 -0.9293 3.11 1.323 6 1 82.06 4 5 27 0 InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1 OCIBRRBOOBNKJY-YHDMYULQSA-N CO[C@@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1[C@H](O)C[C@H](C2)C(=C)C3=O)C NPC103197 C21H20O7 384.12 -1.0772 3 1.77 2 1 83.45 6 5 28 0 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12?,18-,19+/m1/s1 RFDMNXDDRXVJTM-PUIOOCGESA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OCC2Cc2c1cc1OCOc1c2 NPC10320 C46H74O16 882.50 -2.0895 4.76 5.356 16 9 254.52 24 8 62 3 InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1 WBBKABSSSHJZGN-WCSFHXAVSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC103201 C21H24O6 372.16 0.2141 3.11 4.066 3 2 85.22 10 3 27 0 InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3/t15-/m0/s1 UOWGLBYIKHMCIS-HNNXBMFYSA-N COc1c(ccc2c1C(=O)OCc1c(O2)c(O)cc(c1)C)[C@H](CC(C)C)O NPC103213 C15H26O 222.20 3.5719 3 4.346 1 1 20.23 12 0 16 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 NPC103230 C30H35NO4 473.26 1.9623 4.21 4.946 5 0 65.49 6 6 35 0 InChI=1S/C30H35NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-24H,9-13,16H2,1-5H3/t23-,24+,28-,29+,30-/m0/s1 AHYSWFBBMLPXFU-XBRQCBKPSA-N CC1=CC[C@H]2[C@@]([C@]31Oc1c(C3)c(=O)oc(c1)c1cccnc1)(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C NPC103236 C22H24O 304.18 3.456 3.77 7.34 1 1 20.23 9 0 23 1 InChI=1S/C22H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h1,3-4,9-10,18-19,23H,5-8,15-17,22H2/b4-3-,10-9-,19-18- XCLAUSBLXUZFRL-FNASMSCBSA-N C#C/C=CCCCC/C=CC#CC#CCCC/C=CC#CCO NPC103250 C36H20N2O4 544.14 -0.9618 4.76 7.804 4 2 99.32 5 8 42 1 InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H/b25-17+,26-18+ CGZKSPLDUIRCIO-RPCRKUJJSA-N Oc1ccc(cc1)/C=C1/C(=O)C(=C2C1=Nc1c2cccc1)C1=C2C(=Nc3c2cccc3)/C(=Cc2ccc(cc2)O)/C1=O NPC103268 C29H40N8O6S2 660.25 -0.1242 2.89 3.016 14 6 277.01 15 4 45 2 InChI=1S/C29H40N8O6S2/c1-14(2)10-17-25(40)33-16(7-8-21(30)38)28-35-18(13-45-28)24(39)31-11-22-32-19(12-44-22)26(41)36-23(15(3)4)29(43)37-9-5-6-20(37)27(42)34-17/h12-17,20,23H,5-11H2,1-4H3,(H2,30,38)(H,31,39)(H,33,40)(H,34,42)(H,36,41)/t16-,17-,20-,23-/m0/s1 ATCVYMAKQRUVDS-OSAZLGQLSA-N CC(C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)c2csc(CN=C(c3nc([C@@H](N=C1O)CCC(=N)O)sc3)O)n2)C(C)C)C NPC103284 C37H68O7 624.50 -8.914 4.76 9.589 7 4 116.45 34 2 44 2 InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33-,34-,35-,36-/m0/s1 ALYPJDVVTYTPDW-KISQKXGMSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC103286 C17H30O2 266.22 -2.3185 3.11 6.929 2 1 37.3 14 0 19 2 InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-10,13-16H2,1H3,(H,18,19) HNIQKLAUWGLVIK-UHFFFAOYSA-N CCCCCCCCCCC#CCCCCC(=O)O NPC103290 C15H26 206.20 2.1274 3.11 7.043 0 0 0 4 2 15 1 InChI=1S/C15H26/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h12-13H,1,6-10H2,2-5H3/t12-,13-,15+/m0/s1 WOBFHHHYXAFVKB-KCQAQPDRSA-N C=C1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C NPC103292 C25H33NO 363.26 3.9225 3.99 7.552 2 1 29.1 13 2 27 1 InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+ JHMLNOXMSHURLQ-YEFHWUCQSA-N C/C(=CCc1c(C)[nH]c2c(c1=O)cccc2)/CC/C=C(/CCC=C(C)C)C NPC103298 C38H60O11 692.41 -0.4899 4.43 6.657 11 1 151.73 30 3 49 3 InChI=1S/C38H60O11/c1-11-15-26(40)46-25-20-37(9)24(19-22(7)32(44)34(45-23(8)39)35(37)48-28(42)17-13-3)31-30(21(5)6)33(47-27(41)16-12-2)36(38(25,31)10)49-29(43)18-14-4/h19,21,24-25,30-36,44H,11-18,20H2,1-10H3/t24-,25+,30-,31+,32+,33-,34+,35-,36+,37-,38+/m1/s1 LCKCNCWURHWHMC-PAGTYLMPSA-N CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@H]2[C@]([C@H]1OC(=O)CCC)(C)[C@@H](OC(=O)CCC)C[C@@]1([C@@H]2C=C(C)[C@@H]([C@@H]([C@H]1OC(=O)CCC)OC(=O)C)O)C NPC103307 C23H24O8 428.15 -1.4405 3.11 1.111 3 2 103.68 8 5 31 0 InChI=1S/C23H24O8/c1-23(2)22(26)20(25)18-12(31-23)6-5-10-19(24)17-11-7-14(27-3)15(28-4)8-13(11)29-9-16(17)30-21(10)18/h5-8,16-17,20,22,25-26H,9H2,1-4H3/t16-,17+,20+,22-/m1/s1 KANDATZVPJBSEB-HBCLNWRISA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1c(cc2)OC([C@@H]([C@H]1O)O)(C)C NPC103326 C8H10O 122.07 -0.4594 2.23 2.869 1 1 20.23 3 1 9 0 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 WAPNOHKVXSQRPX-ZETCQYMHSA-N C[C@@H](c1ccccc1)O NPC103337 C15H14O4 258.09 0.0346 2.67 1.034 3 1 66.9 5 3 19 0 InChI=1S/C15H14O4/c1-8(2)6-7-15-13(18)11-9(4-3-5-10(11)16)12(17)14(15)19-15/h3-6,14,16H,7H2,1-2H3/t14-,15+/m0/s1 LFQYQHFKJJMVTR-LSDHHAIUSA-N CC(=CC[C@]12O[C@H]1C(=O)c1c(C2=O)c(O)ccc1)C NPC103342 C16H12O6 300.06 -2.2764 2.56 1.807 2 3 96.22 6 3 22 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(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC103346 C11H8O 156.06 -0.1924 2.56 4.956 1 0 17.07 1 2 12 0 InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H PJKVFARRVXDXAD-UHFFFAOYSA-N O=Cc1ccc2c(c1)cccc2 NPC103356 C25H28O4 392.20 2.4712 3.77 5.704 1 3 77.76 14 2 29 1 InChI=1S/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b12-8+ UENVXGIVHQSJHZ-XYOKQWHBSA-N CC(=CCc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(cc2O)O)ccc1O)C NPC103361 C17H18N2O4 314.13 0.8959 2.67 1.825 6 1 85.36 9 2 23 0 InChI=1S/C17H18N2O4/c1-5-9(2)17(22)23-8-12-13-11(6-7-19-12)15(20)10(3)14(18-4)16(13)21/h5-7,18H,8H2,1-4H3/b9-5- BUZBJTWQTFDFES-UITAMQMPSA-N C/C=C(C(=O)OCc1nccc2c1C(=O)C(=C(C2=O)C)NC)/C NPC103362 C21H20O4 336.14 0.3902 3.33 5.225 2 1 55.76 8 3 25 1 InChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-13,22H,1-3H3/b17-13- NTSLHMYMWQPYFF-LGMDPLHJSA-N COc1c(ccc2c1C=CC(O2)(C)C)C(=O)/C=C(/c1ccccc1)O NPC103379 C18H21NO3 299.15 -0.5777 3 2.475 1 2 52.93 7 3 22 0 InChI=1S/C18H21NO3/c1-19-10-9-13-5-8-16(22-2)18(21)17(13)15(19)11-12-3-6-14(20)7-4-12/h3-8,15,20-21H,9-11H2,1-2H3/t15-/m0/s1 QRKWLDOOAQAGAE-HNNXBMFYSA-N COc1ccc2c(c1O)[C@H](Cc1ccc(cc1)O)N(CC2)C NPC103387 C12H16O2 192.12 0.9104 2.56 4.475 2 0 26.3 7 1 14 0 InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 JDQVBGQWADMTAM-UHFFFAOYSA-N O=C(C(C)C)OCCc1ccccc1 NPC103388 C10H13N5O4 267.10 -2.8953 1.57 -1.881 9 5 150.4 6 3 19 0 InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8-,9+/m1/s1 KBHMEHLJSZMEMI-KSYZLYKTSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2N NPC103391 C44H75N5O10 833.55 -0.5201 4.65 4.924 15 3 198.94 27 1 59 1 InChI=1S/C44H75N5O10/c1-17-20-28(10)37-30(12)32(50)22-21-29(11)43(56)59-38(27(9)19-3)39(52)46-35(25(6)7)41(54)49(16)36(26(8)18-2)42(55)47(14)23-33(51)45-34(24(4)5)40(53)48(15)31(13)44(57)58-37/h20-21,24-27,30-32,34-38,50H,17-19,22-23H2,1-16H3,(H,45,51)(H,46,52)/b28-20+,29-21+/t26-,27+,30+,31+,32+,34+,35+,36+,37-,38-/m1/s1 LRWWIPZJXHBJSP-JRVPDWMCSA-N CC/C=C(/[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](N=C(O)CN(C)C(=O)[C@H]([C@@H](CC)C)N(C(=O)[C@@H](N=C([C@H](OC(=O)/C(=C/C[C@@H]([C@@H]1C)O)/C)[C@H](CC)C)O)C(C)C)C)C(C)C)C NPC103398 C24H30O10 478.18 -3.9455 3 0.938 6 7 177.14 17 3 34 1 InChI=1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1 AQRNEKDRSXYJIN-IRFILORWSA-N O=C(C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O NPC103409 C15H16O8 324.08 -1.9372 2.23 0.424 6 4 125.68 7 3 23 0 InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1 VPAOSFFTKWUGAD-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O NPC103420 C20H22O4 326.15 0.0664 3.22 3.44 0 3 69.92 8 3 24 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(O)ccc2c1O[C@@H](CC2)c1ccc(cc1O)O)C NPC103448 C23H26O7 414.17 -0.498 3.22 2.175 1 0 64.61 10 5 30 0 InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1 RNIZTMIJCBCDBR-XJSVZPCESA-N COc1cc2[C@H]3O[C@H]([C@@H]([C@@H]3C)C)c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC103452 C27H44N2O7 508.31 -5.0448 3.44 5.924 7 3 139.05 26 2 36 2 InChI=1S/C27H44N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-26(32)36-20(2)27(33)24(31)16-23(30)22-18-34-25(29-22)15-21-17-28-19-35-21/h17-20,23-24,27,30-31,33H,3-16H2,1-2H3/t20-,23+,24-,27+/m0/s1 MLIFHBNWPHMZJF-ZIFWVBPMSA-N CCCCCCCCCCCCCC(=O)O[C@H]([C@H]([C@H](C[C@H](c1coc(n1)Cc1cnco1)O)O)O)C NPC103486 C20H28O4 332.20 0.82 3.22 2.869 4 2 74.6 8 3 24 0 InChI=1S/C20H28O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h9-10,13,15,21-22H,5-8,11H2,1-4H3/t13-,15-,19+,20+/m0/s1 JLXLDXALELIBKS-DZXDFRQDSA-N OCC(=O)[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)C=C(O)C(=O)C1(C)C NPC103488 C15H22O 218.17 1.1541 3 6.075 1 0 17.07 9 1 16 1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1 FWSUEHMNQCROMJ-ZDUSSCGKSA-N CC(CC(=O)C[C@@H](c1ccc(cc1)C)C)C NPC103491 C24H32O5 400.22 -1.1878 3.55 2.559 5 2 79.29 5 6 29 0 InChI=1S/C24H32O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12,15-20,25-26H,3-4,6-11,13H2,1H3/t15-,16+,17+,18-,19-,20-,22-,23-,24-/m1/s1 XTGMXQCGCNTMEI-RLKKFORUSA-N OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)O NPC103509 C13H12O7 280.06 -2.0294 2.12 -0.352 4 2 102.29 8 2 20 0 InChI=1S/C13H12O7/c1-18-6-4-5(14)7-8(9(6)15)11(17)13(20-3)12(19-2)10(7)16/h4,14-15H,1-3H3 BMXJCHIEWJGGAA-UHFFFAOYSA-N COC1=C(OC)C(=O)c2c(C1=O)c(O)cc(c2O)OC NPC103523 C35H64O8 612.46 -8.5607 4.43 7.421 8 5 136.68 33 2 43 2 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31-,32+,33+,34+/m0/s1 LPDLLEWSLYZCOC-SIQKIFQBSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@H]([C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O NPC103527 C20H34O4 338.25 1.0008 3.22 2.325 4 3 77.76 12 2 24 0 InChI=1S/C20H34O4/c1-7-13(2)14(21)12-15-18(5,23)10-11-20(24)17(3,4)9-8-16(22)19(15,20)6/h7,15-16,22-24H,8-12H2,1-6H3/b13-7+/t15-,16-,18+,19-,20+/m0/s1 WPMWSYYVAMDDNR-URNWNBMOSA-N C/C=C(/C(=O)C[C@H]1[C@](C)(O)CC[C@@]2([C@]1(C)[C@@H](O)CCC2(C)C)O)C NPC103533 C32H40O18 712.22 -2.316 3 0.418 17 3 246.18 28 3 50 2 InChI=1S/C32H40O18/c1-16(33)42-12-24-28(46-18(3)35)30(48-20(5)37)27(40)23(49-24)14-45-32(15-44-17(2)34)31(41)29(47-19(4)36)25(50-32)13-43-26(39)11-8-21-6-9-22(38)10-7-21/h6-11,23-25,27-31,38,40-41H,12-15H2,1-5H3/b11-8+/t23-,24-,25-,27+,28-,29+,30-,31-,32-/m1/s1 IWFNDNSEUAIXJM-KVWRXITHSA-N CC(=O)OC[C@@]1(OC[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)C)OC(=O)C)O[C@@H]([C@@H]([C@H]1O)OC(=O)C)COC(=O)/C=C/c1ccc(cc1)O NPC103540 C14H8O4 240.04 -1.4482 2.56 1.304 2 2 74.6 2 3 18 0 InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H QBPFLULOKWLNNW-UHFFFAOYSA-N Oc1cccc2c1C(=O)c1c(C2=O)cccc1O NPC103560 C5H2Br2O2 251.84 1.1222 1.57 2.312 2 0 26.3 2 1 9 0 InChI=1S/C5H2Br2O2/c6-2-4-3(7)1-5(8)9-4/h1-2H/b4-2- DPGLBHQUHFJRJS-RQOWECAXSA-N Br/C=C/1OC(=O)C=C1Br NPC103605 C23H31NO4 385.23 -1.2553 3.44 6.114 3 1 59 11 3 28 1 InChI=1S/C23H31NO4/c1-6-14(2)21-15(3)12-16(4)22(28-21)19-20(25)18(13-24(27-5)23(19)26)17-10-8-7-9-11-17/h7-11,13-16,21-22,25H,6,12H2,1-5H3/t14-,15+,16-,21-,22-/m1/s1 WGEGPIRBSMWCPA-YFNGHYIGSA-N CC[C@H]([C@H]1O[C@H]([C@@H](C[C@@H]1C)C)c1c(O)c(cn(c1=O)OC)c1ccccc1)C NPC103612 C5H10O3 118.06 -0.3045 1.68 0.153 3 1 46.53 6 0 8 0 InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1 LZCLXQDLBQLTDK-BYPYZUCNSA-N CCOC(=O)[C@@H](O)C NPC103616 C56H94O28 1214.59 -8.6495 4.54 -0.725 28 17 445.44 39 10 84 3 InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55+,56-/m1/s1 FJLUJBDSFBGOPL-AEORFYTQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC103627 C37H60O8 632.43 1.0549 4.65 6.754 8 4 117.84 20 6 45 1 InChI=1S/C37H60O8/c1-21(2)17-23(42-8)18-22(3)24-11-13-35(7)26-12-14-37-27(36(26,20-43-37)16-15-34(24,35)6)9-10-28(33(37,4)5)45-32-31(41)30(40)29(39)25(19-38)44-32/h12,14,17,22-32,38-41H,9-11,13,15-16,18-20H2,1-8H3/t22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1 NMIXDARFKVGBJR-FSHMXENQSA-N CO[C@@H](C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@]2([C@H]3CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)OC1)C)C)C=C(C)C NPC103633 C21H16O8 396.08 -1.9794 2.89 0.085 5 2 106.98 4 7 29 0 InChI=1S/C21H16O8/c1-25-13-7-10(23)8-3-2-4-11-15(8)20(13)27-12-6-5-9(22)14-16(12)21(28-11,29-20)19-18(26-19)17(14)24/h2-6,13,17-19,22,24H,7H2,1H3/t13-,17-,18-,19-,20-,21+/m1/s1 DIBXCWWZBPEJSW-MFGAOICXSA-N CO[C@@H]1CC(=O)c2c3[C@]41Oc1ccc(c5c1[C@@](O4)(Oc3ccc2)[C@@H]1O[C@@H]1[C@@H]5O)O NPC103634 C20H34O5 354.24 0.6917 3.11 2.65 5 3 86.99 7 2 25 0 InChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3/b13-6+/t14-,15+,16-,17-,19+,20-/m1/s1 FZQSMOGFOFEWKN-QMHSLUAVSA-N C/C/1=CCC[C@@](C)(O)[C@H]2C[C@H](CC[C@]([C@@H](CC1)O)(C)O)[C@H](C(=O)O2)C NPC103637 C23H28O7 416.18 -0.4326 3.22 2.609 1 1 75.61 11 4 30 0 InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1 GWDFJIBHVSYXQL-ZKTNFTSUSA-N COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC10364 C30H44O7 516.31 0.7306 3.99 1.055 7 3 128.97 16 4 37 0 InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1 DYOKDAQBNHPJFD-JNTBEZBXSA-N O=C(C[C@H](C(=O)O)C)C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C NPC103647 C30H50O2 442.38 2.1268 4.54 10.426 2 1 37.3 9 5 32 1 InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1 NAOCHKKFDYTOII-MGIZKUGISA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C NPC10366 C52H84O22 1060.55 -4.1452 4.76 1.87 22 12 335.06 31 10 74 3 InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,64)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,74-23)67-21-51)71-46-41(73-44-37(61)33(57)27(17-54)69-44)40(25(55)18-65-46)72-45-39(63)36(60)34(58)28(70-45)19-66-43-38(62)35(59)32(56)26(16-53)68-43/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 ZHWPUQMDCMHHBR-CCKICRFUSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[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)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)C[C@@H](O1)C=C(C)C)C)C NPC103672 C6H14O12P2 340.00 -2.4352 0.58 -5.056 12 7 223.06 13 1 20 2 InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 RNBGYGVWRKECFJ-ZXXMMSQZSA-N O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@H]1O)(O)COP(=O)(O)O NPC103687 C22H17N3O2 355.13 0.9208 3.33 4.135 4 2 70.12 6 5 27 0 InChI=1S/C22H17N3O2/c1-12(2)9-19(27)24-18-11-13-10-17(26)21-20-15(7-8-23-21)14-5-3-4-6-16(14)25(18)22(13)20/h3-11,26H,1-2H3,(H,24,27) IWIBKNRYVHDQHU-UHFFFAOYSA-N CC(=CC(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)C NPC1037 C4H4O5 132.01 -0.7086 1.35 -0.645 5 2 91.67 5 0 9 0 InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9) KHPXUQMNIQBQEV-UHFFFAOYSA-N OC(=O)CC(=O)C(=O)O NPC103712 C34H65NO3 535.50 -5.1237 4.76 13.912 4 3 73.05 34 0 38 2 InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m0/s1 GMWIWVUTMCBDSP-ILAZMTIGSA-N CCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O NPC103734 C15H24O2 236.18 0.6947 2.89 1.716 2 1 37.3 5 2 17 0 InChI=1S/C15H24O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,15-/m0/s1 XXXUKVXBKDQFQX-ZOWXZIJZSA-N C=C1CCC(=O)[C@@]2([C@@H]1C[C@H](CC2)C(O)(C)C)C NPC103743 C26H36O4 412.26 3.9074 3.88 6.394 4 1 63.6 16 2 30 1 InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3 WOAGFYGUGHOSMR-UHFFFAOYSA-N CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C NPC103752 C14H10O4 242.06 -1.2362 2.56 1.209 1 2 66.76 4 3 18 0 InChI=1S/C14H10O4/c1-18-12-6-8(16)5-11-13(12)9-3-2-7(15)4-10(9)14(11)17/h2-6,15-16H,1H3 GLMNDDJSYQXNSY-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1C2=O)O NPC103754 C30H48O2 440.37 2.7103 4.54 9.413 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 ZUBZPUNHXGLZSQ-BHMAJAPKSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C NPC103782 C34H56O6 560.41 2.0062 4.54 9.77 6 1 82.06 17 5 40 1 InChI=1S/C34H56O6/c1-29(2)23-13-18-33(7)24(31(23,5)16-14-25(29)39-28(36)20-27(35)38-9)11-10-21-22(12-17-32(21,33)6)34(8)19-15-26(40-34)30(3,4)37/h21-26,37H,10-20H2,1-9H3/t21-,22+,23+,24-,25-,26-,31+,32-,33-,34+/m1/s1 ZCEVRGUYZFNGJD-WUPCDRHTSA-N COC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C NPC103799 C17H18O4 286.12 -0.5229 2.89 2.534 1 2 58.92 6 3 21 0 InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1 PSCVPMJLJOIQKC-RHSMWYFYSA-N COc1ccc2c(c1C)O[C@@H]([C@@H](C2)O)c1ccc(cc1)O NPC103816 C37H42O8 614.29 -0.2429 4.65 5.988 5 1 116.2 12 6 45 1 InChI=1S/C37H42O8/c1-19-9-10-22-34(42)29(44-7)18-31(41)37(22,32-17-27(40)33-26(39)13-21(43-6)14-28(33)45-32)23(19)15-24-20(2)25(38)16-30-35(3,4)11-8-12-36(24,30)5/h9,13-14,17-18,22-24,30,39H,2,8,10-12,15-16H2,1,3-7H3/t22-,23+,24-,30-,36+,37-/m0/s1 NWFRZQVUFDCHQD-CTGSLWKSSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)OC NPC103822 C21H34O2 318.26 0.3058 3.55 6.356 2 2 40.46 5 4 23 1 InChI=1S/C21H34O2/c1-3-14-5-7-18-17-6-4-15-12-16(23)8-11-21(15,13-22)19(17)9-10-20(14,18)2/h3,14-19,22-23H,1,4-13H2,2H3/t14-,15-,16-,17-,18-,19-,20+,21+/m0/s1 VBJNSFFFEBGPIC-YVFDZHEOSA-N C=C[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(CO)CC[C@@H](C2)O NPC103823 C18H20O5 316.13 -0.287 2.89 2.848 0 2 68.15 11 2 23 0 InChI=1S/C18H20O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h4,6-11,19-20H,5H2,1-3H3/b6-4+ VNKBHCHOGRIOTN-GQCTYLIASA-N COc1cc(C/C=C/c2ccc(c(c2OC)O)OC)ccc1O NPC103842 C18H20O4 300.14 0.145 3 4.31 1 2 66.76 10 2 22 0 InChI=1S/C18H20O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3 HBRYKWADRULLHU-UHFFFAOYSA-N COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1C)O)C NPC103904 C17H14O5 298.08 -1.4076 2.78 3.922 2 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-11-8-12(18)14-13(9-11)22-16(17(21-2)15(14)19)10-6-4-3-5-7-10/h3-9,18H,1-2H3 OYCOUDKDRFJOCP-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccccc1 NPC103910 C19H20O7 360.12 -2.1556 2.78 0.626 6 2 110.13 9 3 26 0 InChI=1S/C19H20O7/c1-3-5-11-15-16(18(23)12(26-11)8-13(21)25-2)17(22)9-6-4-7-10(20)14(9)19(15)24/h4,6-7,11-12,18,20,23H,3,5,8H2,1-2H3/t11-,12-,18+/m1/s1 NBXPOHABGLVLNR-FMTVUPSXSA-N CCC[C@H]1O[C@H](CC(=O)OC)[C@@H](C2=C1C(=O)c1c(C2=O)cccc1O)O NPC103916 C19H18O2 278.13 0.7719 3.33 6.297 0 1 29.46 6 3 21 1 InChI=1S/C19H18O2/c1-12-10-15-4-7-16(20)11-18(15)19(13(12)2)14-5-8-17(21-3)9-6-14/h4-11,20H,1-3H3 BNWLWHSOEPNZKN-UHFFFAOYSA-N COc1ccc(cc1)c1c(C)c(C)cc2c1cc(O)cc2 NPC103947 C20H23NO3 325.17 0.3176 3.22 4.569 2 0 38.77 7 3 24 0 InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2+,9-5+,10-6+ XWQSYLYFCJTIEL-BTLPPRQPSA-N O=C(N1CCCC1)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2 NPC103958 C20H30O2 302.22 1.7675 3.44 6.935 2 1 37.3 6 3 22 1 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20-/m1/s1 MHVJRKBZMUDEEV-XIHRTOKZSA-N C=C[C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O NPC103967 C19H16O3 292.11 -0.9724 3.22 6.464 0 2 49.69 6 3 22 1 InChI=1S/C19H16O3/c1-22-19-17(14-10-6-3-7-11-14)16(20)12-15(18(19)21)13-8-4-2-5-9-13/h2-12,20-21H,1H3 JZSWOSGTHVXPLU-UHFFFAOYSA-N COc1c(c(O)cc(c1O)c1ccccc1)c1ccccc1 NPC103976 C18H20O5 316.13 -1.0458 2.89 2.564 0 1 57.15 8 3 23 0 InChI=1S/C18H20O5/c1-20-16-8-11(4-6-13(16)19)14-7-5-12-9-17(21-2)18(22-3)10-15(12)23-14/h4,6,8-10,14,19H,5,7H2,1-3H3/t14-/m0/s1 JLLHPTPUDAXLAG-AWEZNQCLSA-N COc1cc2O[C@@H](CCc2cc1OC)c1ccc(c(c1)OC)O NPC103987 C15H22O2 234.16 3.07 2.89 3.028 2 0 26.3 5 2 17 0 InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13-,15+/m0/s1 KHOTZHZBHNDKOB-CORIIIEPSA-N CC(=C1C[C@@]2(OC1=O)[C@@H](C)CC[C@H]2C(=C)C)C NPC104011 C8H11N5O4S 273.05 -1.2835 1.24 -0.328 8 3 138.61 7 2 18 0 InChI=1S/C8H11N5O4S/c1-13-5-6(9-2-3-18(15,16)17)10-4-11-7(5)12-8(13)14/h4H,2-3H2,1H3,(H,15,16,17)(H2,9,10,11,12,14) OTYWCUOKKIHICD-UHFFFAOYSA-N Cn1c(O)nc2c1c(NCCS(=O)(=O)O)ncn2 NPC104024 C22H22O7 398.14 -0.6687 3.11 2.289 2 0 72.45 7 5 29 0 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19-,20-/m1/s1 ZGLXUQQMLLIKAN-SMHULIPUSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@H]2Cc2c1cc1OCOc1c2 NPC104049 C15H21N3O 259.17 -1.2874 2.67 3.047 4 2 49.41 9 2 19 0 InChI=1S/C15H21N3O/c1-11(2)6-8-16-10-14-15(19-3)9-13(18-14)12-5-4-7-17-12/h4-5,7,9-11,16-17H,6,8H2,1-3H3/b14-10- OTWGLVDGDXPWNV-UVTDQMKNSA-N COC1=CC(=N/C/1=CNCCC(C)C)c1ccc[nH]1 NPC104070 C10H13N 147.10 0.3943 2.45 2.808 1 0 3.24 1 2 11 0 InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3 KYXSVGVQGFPNRQ-UHFFFAOYSA-N CN1CCc2c(C1)cccc2 NPC104071 C48H78O17 926.52 -2.7684 4.87 4.946 17 10 274.75 27 8 65 2 InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1 QDUNASUIHMLOJM-VYEWMGKISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC104077 C20H22O5 342.15 -0.5281 3.11 4.256 1 1 57.15 8 4 25 0 InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3/t12-,13+,20-/m1/s1 SDXLCXZRXWWAGW-MTJIALIYSA-N C[C@H]([C@H](c1ccc2c(c1)OCO2)O)[C@@H](Cc1ccc2c(c1)OCO2)C NPC104120 C14H22O3 238.16 -0.7122 2.67 0.919 3 2 57.53 6 2 17 0 InChI=1S/C14H22O3/c1-8-6-11(16)7-10-4-5-12(17)13(9(2)15)14(8,10)3/h7-8,11-13,16-17H,4-6H2,1-3H3/t8-,11-,12-,13-,14+/m0/s1 UCBOCFFXBGGPKI-XPBAASLYSA-N O[C@H]1C[C@H](C)[C@@]2(C(=C1)CC[C@@H]([C@@H]2C(=O)C)O)C NPC104124 C12H6Br4O3 513.71 2.4805 2.01 4.494 0 2 49.69 8 2 19 0 InChI=1S/C12H6Br4O3/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4,17-18H FJIJWARHPUGHGQ-UHFFFAOYSA-N Brc1cc(O)c(c(c1)Br)Oc1cc(Br)cc(c1O)Br NPC104129 C21H32O11 460.19 -2.5775 2.56 -2.989 11 6 167.53 14 4 32 2 InChI=1S/C21H32O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,12-19,22-27H,1,4-9H2,2H3/t12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1 MCGBJAYWLFYYJH-LRIWWYBNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC[C@@]23OCC(=C)[C@H]3CC=C2C)[C@@H]([C@H]([C@@H]1O)O)O NPC104137 C58H94O25 1190.61 -5.3139 5.09 2.896 25 14 392.59 35 10 83 3 InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47?,48-,49-,50-,51?,55-,56+,57+,58+/m0/s1 PLKRAHMPROXVOQ-OSTOHZSGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2C(OC[C@H]([C@H]2O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC104138 C24H45NO 363.35 -2.3295 3.88 10.577 2 1 32.59 22 0 26 2 InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26)/b19-18+,21-20+ LMZPUHBJSQVRHE-HYGARKJASA-N CCCCCCCCCCCCCCC/C=C/C=C/C(=NCC(C)C)O NPC104161 C19H24O6 348.16 0.0553 2.89 1.206 6 3 107.36 13 2 25 0 InChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h5-9,15,17,20-21H,3-4,10-11H2,1-2H3,(H,23,24)/b6-5+,8-7+,12-9+/t15-,17-,19+/m1/s1 JFPPAMKYTXBMED-QCHQCDEVSA-N CCC/C=C/C=C/C1=C(CO)[C@@H](O)[C@@H]2[C@@](C1=O)(C/C=C(/C(=O)O)C)O2 NPC104167 C17H24O9 372.14 -2.2917 2.34 -0.417 6 5 138.07 14 2 26 0 InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)16(24-2)11(7-10)25-17-15(22)14(21)13(20)12(8-19)26-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17-/m1/s1 SPPYYXOQQMWVFK-QNHGNZIUSA-N OC/C=C/c1cc(OC)cc(c1OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC104172 C19H24O9 396.14 -2.6528 2.56 -0.915 8 5 145.91 12 3 28 0 InChI=1S/C19H24O9/c1-8(6-20)17-18(11-5-10(9(2)22)3-4-12(11)26-17)28-19-16(25)15(24)14(23)13(7-21)27-19/h3-5,13-21,23-25H,1,6-7H2,2H3/t13-,14-,15+,16-,17+,18+,19+/m1/s1 CEMMFWBLFIAHDO-IZGRHMBUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](Oc3c2cc(cc3)C(=O)C)C(=C)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC104195 C5H10O2 102.07 0.3679 1.79 1.25 2 1 37.3 5 0 7 0 InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) GWYFCOCPABKNJV-UHFFFAOYSA-N CC(CC(=O)O)C NPC104196 C36H38N2O6 594.27 -0.543 4.54 5.06 2 2 83.86 8 6 44 1 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 COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C NPC104216 C9H10O2 150.07 -0.4412 2.23 1.79 1 2 40.46 4 1 11 0 InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ PTNLHDGQWUGONS-OWOJBTEDSA-N OC/C=C/c1ccc(cc1)O NPC104222 C41H32O26 940.12 -7.5719 3.11 0.697 11 15 444.18 31 6 67 3 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 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 NPC104236 C25H24O6 420.16 0.251 3.55 4.773 3 2 93.06 9 4 31 0 InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14-/m1/s1 SSJOJPHKKKSPGS-BZDXGLJRSA-N OC(=O)/C=C(c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@@H]([C@H](O2)C)C)/c1ccccc1 NPC104275 C28H40O14 600.24 -2.8725 3 0.36 11 8 225.06 21 4 42 2 InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17+,18-,20-,21+,22+,23-,24-,26+,27-/m1/s1 ZPXRVNRKZYBYHR-KCVLAQGPSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC([C@H]2CCC(=CC2)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC10429 C22H24O4 352.17 1.2188 3.44 3.624 3 0 56.51 7 4 26 0 InChI=1S/C22H24O4/c1-12-14-7-9-25-17(14)10-15-20(12)16(24)11-18-21(3,4)8-6-19(22(15,18)5)26-13(2)23/h7,9-11,19H,6,8H2,1-5H3/t19-,22+/m0/s1 XPACHSSSEPPAJH-SIKLNZKXSA-N CC(=O)O[C@H]1CCC(C2=CC(=O)c3c([C@@]12C)cc1occc1c3C)(C)C NPC104345 C33H45N3O3 531.35 0.2559 4.43 7.953 6 1 73.21 11 6 39 1 InChI=1S/C33H45N3O3/c1-20(2)28-29(38)34-24(30(39)35(28)6)18-33-17-23-21(12-13-26-31(3,4)14-9-15-32(23,26)5)16-27(33)36(19-37)25-11-8-7-10-22(25)33/h7-8,10-11,16,19-20,23-24,26-28H,9,12-15,17-18H2,1-6H3,(H,34,38)/t23-,24-,26-,27+,28-,32+,33-/m0/s1 CLQRSQVWBQMYTC-OESDABHNSA-N O=CN1c2ccccc2[C@@]2([C@H]1C=C1CC[C@@H]3[C@]([C@H]1C2)(C)CCCC3(C)C)C[C@@H]1N=C(O)[C@@H](N(C1=O)C)C(C)C NPC104353 C20H18O10 418.09 -0.6866 2.56 1.066 4 0 107.98 11 4 30 0 InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3 JMZOMFYRADAWOG-UHFFFAOYSA-N COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2 NPC104371 C20H30O5 350.21 -1.778 3.11 0.831 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(9-21)6-4-5-18(2,3)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,19-,20-/m0/s1 CCHGBDLHPVHECV-MUOUXMPNSA-N OC[C@]12CCCC([C@H]2C[C@H]([C@]23[C@H]1C[C@H](O)[C@H]([C@H]2O)C(=C)C3=O)O)(C)C NPC104372 C52H84O19 1012.56 -3.5306 5.09 6.5 19 10 301.05 32 8 71 4 InChI=1S/C52H84O19/c1-9-10-21-65-42(63)41-38(61)40(69-43-36(59)34(57)32(55)27(23-53)66-43)39(62)45(70-41)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,20-18-50(25,51)7)46(64)71-44-37(60)35(58)33(56)28(24-54)67-44/h11,26-41,43-45,53-62H,9-10,12-24H2,1-8H3/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39+,40-,41-,43-,44-,45+,49-,50+,51+,52-/m0/s1 MGYFZCUYTCZBNN-CUWBYJHPSA-N CCCCOC(=O)[C@H]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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O NPC104380 C14H10O5 258.05 -1.6014 2.45 0.702 3 2 87.74 4 3 19 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 NPC104382 C31H38O11 586.24 0.9704 3.66 0.58 11 1 155.03 17 5 42 1 InChI=1S/C31H38O11/c1-14-24(29(6)10-9-20(34)28(4,5)19(29)13-22(35)38-8)25(39-15(2)32)26(40-16(3)33)30(7)18(12-21-31(14,30)42-21)17-11-23(36)41-27(17)37/h9-11,18-19,21,24-27,37H,1,12-13H2,2-8H3/t18-,19-,21+,24+,25+,26-,27?,29-,30+,31+/m0/s1 XOWAOIDYRGQZSZ-KBLYHONDSA-N COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2C1=CC(=O)OC1O)C NPC104387 C30H50O2 442.38 2.6582 4.54 9.394 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1 AJBZENLMTKDAEK-SKESNUHASA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC104400 C46H74O16 882.50 -2.0895 4.76 5.356 16 9 254.52 24 8 62 3 InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1 WBBKABSSSHJZGN-QPOONPPESA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC104406 C20H16O4 320.10 -0.2192 3.22 3.875 1 1 55.76 4 4 24 0 InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3 PWAACAMQKVIVPZ-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C NPC104427 C52H82O23 1074.52 -6.2984 4.65 -1.637 23 12 359.97 32 9 75 3 InChI=1S/C52H82O23/c1-8-25(55)27-15-21(2)52(75-27)16-31(57)51(7)24-9-10-30-48(4,23(24)11-14-50(51,52)6)13-12-32(49(30,5)20-54)72-45-41(66)38(63)36(61)29(71-45)19-68-46-42(34(59)26(56)18-67-46)74-47-43(39(64)35(60)28(17-53)70-47)73-44-40(65)37(62)33(58)22(3)69-44/h21-22,26-30,32-47,53-54,56,58-66H,8-20H2,1-7H3/t21-,22+,26+,27+,28-,29-,30-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51-,52+/m1/s1 POPCDORNWGKDIG-VMFKSRKESA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CCC4=C5CC[C@]5([C@@]4(C)C(=O)C[C@]45O[C@@H](C[C@H]4C)C(=O)CC)C)C)[C@@H]([C@H]([C@@H]3O)O)O)OC[C@@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC104459 C20H18O8 386.10 -1.3536 2.78 2.403 2 0 81.68 9 4 28 0 InChI=1S/C20H18O8/c1-22-14-8-13-15(19(24-3)18(14)23-2)16(21)20(25-4)17(28-13)10-5-6-11-12(7-10)27-9-26-11/h5-8H,9H2,1-4H3 ATKXYPOHHYVHEQ-UHFFFAOYSA-N COc1cc2oc(c3ccc4c(c3)OCO4)c(c(=O)c2c(c1OC)OC)OC NPC104483 C21H30N2O 326.24 0.3 3.44 4.818 3 0 17.4 5 4 24 0 InChI=1S/C21H30N2O/c1-3-21-11-6-13-22(15-21)14-10-18-17-7-4-5-8-19(17)23(16-24-2)20(18)9-12-21/h4-5,7-8H,3,6,9-16H2,1-2H3/t21-/m1/s1 BTMSPIIXHRUNDY-OAQYLSRUSA-N COCn1c2ccccc2c2c1CC[C@@]1(CC)CCCN(CC2)C1 NPC104514 C11H12O7 256.06 -1.9813 1.9 -0.881 6 5 135.29 10 1 18 0 InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1 TUODPMGCCJSJRH-KWQFWETISA-N OC(=O)[C@@H]([C@](C(=O)O)(Cc1ccc(cc1)O)O)O NPC104537 C21H40O4 356.29 -3.1418 3.33 7.132 4 2 66.76 22 0 25 2 InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- RZRNAYUHWVFMIP-KTKRTIGZSA-N CCCCCCCC/C=CCCCCCCCC(=O)OCC(CO)O NPC104545 C31H48O4 484.36 3.2142 4.43 9.493 4 1 63.6 14 4 35 1 InChI=1S/C31H48O4/c1-20(2)21-11-14-31(7)24(29(21,5)13-12-25(32)35-8)10-9-22-23-19-28(4,26(33)34)16-15-27(23,3)17-18-30(22,31)6/h9,21,23-24H,1,10-19H2,2-8H3,(H,33,34)/t21-,23-,24+,27+,28-,29-,30+,31+/m0/s1 VFFRFMZAODQWSW-HTHQHRERSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)C NPC104560 C20H32O5 352.22 -0.1708 3.11 3.057 5 4 97.99 12 2 25 0 InChI=1S/C20H32O5/c1-13-4-7-16-19(2,10-8-17(23)20(16,3)12-22)15(13)6-5-14(9-11-21)18(24)25/h9,15-17,21-23H,1,4-8,10-12H2,2-3H3,(H,24,25)/b14-9-/t15-,16+,17-,19+,20+/m1/s1 SSCXIOHKJCIXKI-KWKBPYNPSA-N OC/C=C(C(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O NPC104568 C22H30O6 390.20 -0.8034 3.22 0.845 6 2 100.9 8 4 28 0 InChI=1S/C22H30O6/c1-10-12-8-22(19(10)27)9-13(24)17-20(3,4)14(28-11(2)23)6-7-21(17,5)18(22)16(26)15(12)25/h12,14-18,25-26H,1,6-9H2,2-5H3/t12-,14+,15-,16+,17-,18+,21-,22+/m1/s1 YTAFABTWZSCKAH-SAOFKRMYSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C(=O)C[C@]13[C@H]2[C@@H](O)[C@H](O)[C@H](C1)C(=C)C3=O)C NPC104585 C29H40O10 548.26 -2.5035 3.55 0.814 10 4 151.98 8 7 39 0 InChI=1S/C29H40O10/c1-14-7-22(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)24(15-8-23(33)36-12-15)19(31)10-28(18,26)34/h8,13-14,16-22,24-25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,24+,25+,26-,27-,28+,29+/m1/s1 MZUKFJRNNJXADZ-RZYUKCEPSA-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[C@H]([C@@H]2C1=CC(=O)OC1)O)C)C NPC1046 C41H66O13 766.45 -1.5839 4.54 5.858 13 8 215.83 21 7 54 3 InChI=1S/C41H66O13/c1-36(2)14-15-41(35(50)54-33-31(48)28(45)22(43)19-51-33)21(16-36)20-8-9-25-38(5)12-11-27(53-34-32(49)30(47)29(46)23(18-42)52-34)37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)44/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41+/m0/s1 TXWNGCHVKNRKBJ-JYTHRGSDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC104644 C22H36O3 348.27 3.249 3.55 6.239 3 1 46.53 15 1 25 1 InChI=1S/C22H36O3/c1-9-22(8)13-12-18(14-19(22)15(2)3)16(4)10-11-20(21(6,7)24)25-17(5)23/h9-10,18-20,24H,1-2,11-14H2,3-8H3/b16-10+/t18-,19+,20+,22-/m0/s1 NSAAWTDAMZJSEO-RMQVCNTQSA-N C=C[C@@]1(C)CC[C@@H](C[C@@H]1C(=C)C)/C(=C/C[C@H](C(O)(C)C)OC(=O)C)/C NPC10466 C7H8N4O3 196.06 -1.0867 1.46 -0.9 6 2 90.95 4 2 14 0 InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) HMLZLHKHNBLLJD-UHFFFAOYSA-N Cn1c2nc(n(c2c(nc1=O)O)C)O NPC10467 C16H12O5 284.07 -1.6391 2.67 2.46 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3 GCWOYVFHJDNKIN-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)O NPC104677 C27H26O13 558.14 -2.7945 3 2.245 9 3 184.35 16 4 40 0 InChI=1S/C27H26O13/c1-11-22(36-12(2)28)25(37-13(3)29)26(38-14(4)30)27(35-11)40-24-21(34)20-18(33)9-17(32)10-19(20)39-23(24)15-5-7-16(31)8-6-15/h5-11,22,25-27,31-33H,1-4H3/t11-,22-,25+,26+,27-/m0/s1 OFWDHNGVKNRLFY-LHZKXVGGSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC104682 C21H18O6 366.11 -1.6968 3.11 2.084 2 1 78.13 5 5 27 0 InChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3/t19-,21-/m1/s1 OQUXSJDSDHAMOY-TZIWHRDSSA-N COc1cc2c(cc1OC)CC[C@@H]1[C@@]2(O)C(=O)c2c(O1)cc1c(c2)cco1 NPC104712 C22H14Cl3N3O2 457.02 0.9829 3 3.87 5 3 73.67 8 5 30 0 InChI=1S/C22H14Cl3N3O2/c1-30-22(29)21-20(14-8-26-18-3-2-10(23)4-11(14)18)15(9-28-21)13-7-27-19-6-17(25)16(24)5-12(13)19/h2-9,26-28H,1H3 HJXJUNZGSRTQEN-UHFFFAOYSA-N COC(=O)c1[nH]cc(c1c1c[nH]c2c1cc(Cl)cc2)c1c[nH]c2c1cc(Cl)c(c2)Cl NPC104728 C16H10O6 298.05 -1.89 2.56 1.514 1 2 85.22 3 4 22 0 InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2 BNFXYMBRFDJYCH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCO2 NPC104736 C22H28O6 388.19 -0.3787 3.22 2.672 5 1 85.97 7 5 28 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 NPC10476 C29H52O3 448.39 0.1583 4.32 10.083 3 3 60.69 15 4 32 1 InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1 VGSSUFQMXBFFTM-METNKUIYSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C NPC104796 C14H12O4 244.07 0.481 2.56 1.643 2 0 52.6 2 3 18 0 InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3 UKSKSIFYCHCZDG-UHFFFAOYSA-N O=c1ccc2c(o1)c1CC(=O)C(Oc1cc2)(C)C NPC104806 C20H32O3 320.24 1.3611 3.33 4.789 3 2 57.53 7 3 23 0 InChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m1/s1 PJBQQIKTIGUTST-PDURBABISA-N C=C[C@@]1(C)CC[C@H]2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O NPC104854 C11H10O4 206.06 -0.1281 2.23 1.251 3 2 66.76 6 1 15 0 InChI=1S/C11H10O4/c1-2-9(12)7-15-10-5-3-8(4-6-10)11(13)14/h1,3-6,9,12H,7H2,(H,13,14)/t9-/m0/s1 BHYJLEDUCTYKHX-VIFPVBQESA-N O[C@@H](C#C)COc1ccc(cc1)C(=O)O NPC104861 C22H28O6 388.19 0.374 3.22 1.605 6 0 78.9 8 4 28 0 InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 IOSXSVZRTUWBHC-LBTVDEKVSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC NPC104876 C17H14O6 314.08 -1.229 2.67 1.17 3 1 82.06 7 3 23 0 InChI=1S/C17H14O6/c1-21-11-7-10(18)9-5-4-8-6-12(22-2)17(23-3)16(20)13(8)14(9)15(11)19/h4-7,20H,1-3H3 SSUYXMUVFIRPDJ-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c1c(cc2)cc(c(c1O)OC)OC NPC104910 C40H34O16 770.18 -3.9436 4.1 3.65 9 7 248.2 21 6 56 2 InChI=1S/C40H34O16/c1-51-28-16-21(4-13-26(28)44)6-14-31(46)52-19-30-34(48)38(55-32(47)15-5-20-2-9-23(41)10-3-20)36(50)40(54-30)56-39-35(49)33-27(45)17-25(43)18-29(33)53-37(39)22-7-11-24(42)12-8-22/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-5-/t30-,34-,36-,38+,40+/m1/s1 XPIXCPCSKJDZLU-LWXJWAPZSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)OC(=O)/C=Cc2ccc(cc2)O)O)ccc1O NPC104924 C37H54O8 626.38 -2.2925 4.65 9.87 7 1 112.27 25 3 45 2 InChI=1S/C37H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)45-35-28-23-31(44-37(28)41)33(25(4)5)30-22-27(36(40)42-6)29(43-30)21-26(24(2)3)34(35)39/h22-23,26,31,33-35,39H,2,4,7-21H2,1,3,5-6H3/t26-,31-,33+,34-,35-/m1/s1 VBMMZFOCKDLDJI-LTCBTEPNSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C NPC104925 C25H36O4 400.26 2.4963 3.77 6.033 4 1 55.76 9 4 29 1 InChI=1S/C25H36O4/c1-16-6-5-7-21-24(16,3)12-10-17(2)25(21,4)13-11-18-8-9-20(28-15-18)19-14-22(26)29-23(19)27/h6,8,14,17,20-21,23,27H,5,7,9-13,15H2,1-4H3/t17-,20+,21-,23+,24-,25-/m0/s1 WBDQPITVPUAHAN-DRCQBYJMSA-N O=C1O[C@H](C(=C1)[C@@H]1OCC(=CC1)CC[C@@]1(C)[C@@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)O NPC104956 C28H40O5 456.29 -4.8475 3.99 7.654 3 1 64.99 14 4 33 2 InChI=1S/C28H40O5/c29-23-14-11-15-26-28(23)24(30)19-22(33-26)13-10-8-6-4-2-1-3-5-7-9-12-21-16-17-25-27(18-21)32-20-31-25/h16-18,22,24,30H,1-15,19-20H2/t22-,24+/m0/s1 YHJGSFFBACPLMU-LADGPHEKSA-N O[C@@H]1C[C@H](CCCCCCCCCCCCc2ccc3c(c2)OCO3)OC2=C1C(=O)CCC2 NPC104961 C17H22O5 306.15 0.3432 2.78 1.473 5 0 69.67 6 3 22 0 InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1 NEIIKBWBBCJSQU-HESYKRBGSA-N CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NPC104983 C22H18O11 458.08 -3.966 2.67 0.694 2 8 197.37 12 4 33 1 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 NPC105005 C33H42O19 742.23 -5.6958 3 -1.57 15 11 304.21 25 5 52 3 InChI=1S/C33H42O19/c34-11-22-26(50-23(41)6-3-15-1-4-17(36)19(38)9-15)27(51-32-29(44)33(45,13-35)14-48-32)28(52-30-25(43)24(42)21(40)12-47-30)31(49-22)46-8-7-16-2-5-18(37)20(39)10-16/h1-6,9-10,21-22,24-32,34-40,42-45H,7-8,11-14H2/b6-3+/t21-,22-,24+,25-,26-,27+,28-,29+,30+,31-,32+,33-/m1/s1 PPMUODHYYRGJOK-LXOFMWEESA-N 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[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC105023 C6H11NOS2 177.03 -0.9316 1.68 1.175 2 0 80.73 6 0 10 0 InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1 SUVMJBTUFCVSAD-JTQLQIEISA-N S=C=NCCCC[S@@](=O)C NPC105025 C22H22O11 462.12 -3.6832 2.67 0.015 6 6 175.37 12 4 33 1 InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1 GCLAFEGUXXHIFT-IWLDQSELSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC105031 C25H30O2 362.22 3.7105 3.99 8.913 0 1 29.46 13 2 27 1 InChI=1S/C25H30O2/c1-18(2)11-15-22-21(14-13-20-9-7-6-8-10-20)17-24(26)23(25(22)27-5)16-12-19(3)4/h6-14,17,26H,15-16H2,1-5H3/b14-13+ ZMMOCDBCJOUFDQ-BUHFOSPRSA-N COc1c(CC=C(C)C)c(/C=C/c2ccccc2)cc(c1CC=C(C)C)O NPC105055 C21H22N2O3 350.16 -1.174 3.22 1.153 5 1 53.01 1 7 26 0 InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2 HCCFPODVEOBUMM-UHFFFAOYSA-N O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1(C4)O)C3 NPC105073 C56H42O12 906.27 -5.5386 6.3 8.118 0 10 220.76 16 12 68 2 InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46+,49-,50-,53+,55-,56+/m1/s1 VOANMQWFRWOKSM-IUAFFJJUSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2c3[C@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@@H]1c3c(cc2O)O[C@H]1c1ccc(cc1)O)O NPC105095 C28H34O15 610.19 -4.86 2.89 -1.489 10 8 234.29 17 5 43 1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 ARGKVCXINMKCAZ-UZRWAPQLSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC105114 C43H53N3O9 755.38 -2.5267 4.87 11.373 12 0 139.83 16 4 55 2 InChI=1S/C43H53N3O9/c1-8-35-38(47)44(5)32(25-29-19-13-10-14-20-29)41(50)53-36(9-2)39(48)45(6)34(27-31-23-17-12-18-24-31)43(52)55-37(28(3)4)40(49)46(7)33(42(51)54-35)26-30-21-15-11-16-22-30/h10-24,28,32-37H,8-9,25-27H2,1-7H3/t32-,33-,34-,35+,36+,37+/m0/s1 PZXVLKNLYUVXNP-ICSVSLQJSA-N CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CC)C)Cc1ccccc1)C(C)C NPC105127 C9H10N2 146.08 -1.1587 2.23 1.363 2 2 41.81 2 2 11 0 InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2 JXYGLMATGAAIBU-UHFFFAOYSA-N NCc1c[nH]c2c1cccc2 NPC105136 C17H16O5 300.10 -0.7223 2.78 2.382 2 3 86.99 6 3 22 0 InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m0/s1 HDEMWSJTNCFIGR-DOTOQJQBSA-N O[C@@H]1[C@H](Oc2c(C1=O)c(O)c(c(c2C)O)C)c1ccccc1 NPC105137 C41H44O14 760.27 -4.1052 4.43 1.966 8 2 159.06 16 9 55 0 InChI=1S/C41H44O14/c1-45-29-9-6-21(12-32(29)47-3)38-25-17-52-39(26(25)18-51-38)35-28(43)14-34-41(40(35)44,54-19-53-34)55-30-10-7-22(13-33(30)48-4)37-24-16-49-36(23(24)15-50-37)20-5-8-27(42)31(11-20)46-2/h5-14,23-26,35-40,42,44H,15-19H2,1-4H3/t23-,24-,25+,26+,35+,36+,37-,38+,39-,40+,41?/m1/s1 RQIZMJRFMKUWCE-XBYYPRNESA-N COc1cc(ccc1OC12OCOC1=CC(=O)[C@H]([C@@H]2O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O NPC105141 C24H34O5 402.24 0.4524 3.55 6.187 5 2 83.83 13 3 29 1 InChI=1S/C24H34O5/c1-22(2,28)17-7-8-18-16(14-17)6-9-19-23(3,12-5-13-24(18,19)4)15-29-21(27)11-10-20(25)26/h7-8,14,19,28H,5-6,9-13,15H2,1-4H3,(H,25,26)/t19-,23-,24+/m0/s1 POEUPUDPIRTZJS-WDJPJFJCSA-N OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C NPC105147 C24H16O11 480.07 -3.8385 2.89 0.811 0 7 178.53 11 5 35 1 InChI=1S/C24H16O11/c25-10-1-11(26)4-14(3-10)32-16-7-17(29)21-20(8-16)34-23-19(31)9-18(30)22(24(23)35-21)33-15-5-12(27)2-13(28)6-15/h1-9,25-31H MGSUGAGLSBMKOH-UHFFFAOYSA-N Oc1cc(O)cc(c1)Oc1cc(O)c2c(c1)Oc1c(O2)c(Oc2cc(O)cc(c2)O)c(cc1O)O NPC105157 C23H26O4 366.18 1.4649 3.55 6.305 1 3 77.76 13 2 27 1 InChI=1S/C23H26O4/c1-15(2)8-7-9-16(3)12-13-18-19(24)14-20(25)21(23(18)27)22(26)17-10-5-4-6-11-17/h4-6,8,10-12,14,24-25,27H,7,9,13H2,1-3H3/b16-12+ ZAIQNYMNZNXUAF-FOWTUZBSSA-N C/C(=CCc1c(O)cc(c(c1O)C(=O)c1ccccc1)O)/CCC=C(C)C NPC105173 C16H24O3 264.17 0.1367 2.89 1.47 3 1 54.37 7 2 19 0 InChI=1S/C16H24O3/c1-9-6-5-7-13-14(19)8-12(10(2)17)15(11(3)18)16(9,13)4/h7,9,12,14-15,19H,5-6,8H2,1-4H3/t9-,12+,14-,15-,16+/m0/s1 ULYNRVYLRQWJPH-BTQADYBMSA-N CC(=O)[C@H]1[C@H](C[C@@H](C2=CCC[C@@H]([C@@]12C)C)O)C(=O)C NPC105189 C30H46O4 470.34 1.8443 4.32 6.667 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1 QGMNTKNSMLYTKS-BHHXOIJJSA-N OC(=O)[C@@H]1C[C@H](O)[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)CCC(=O)C1(C)C)C NPC105197 C25H34O3 382.25 2.0511 3.88 7.665 3 0 43.37 8 4 28 1 InChI=1S/C25H34O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h5,10-11,13,15-16,19-22H,6-9,12,14H2,1-4H3/b10-5+/t16-,19+,20-,21+,22+,24+,25-/m1/s1 RRYFVLJZIKHVMF-QEALGLRWSA-N COC(=O)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C NPC105208 C27H48O6 468.35 -1.8858 3.77 3.595 6 6 121.38 16 4 33 1 InChI=1S/C27H48O6/c1-14(2)17(28)7-6-15(3)16-12-19(30)24-25(16,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h14-24,28-33H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 ZYJVXGGOTKOCRF-NDCBDQMYSA-N CC([C@H](CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)O)C NPC105213 C21H22O5 354.15 0.542 3.22 3.579 1 3 86.99 12 2 26 0 InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+ RDYZHQQZLIBKBP-WEVVVXLNSA-N COc1c(/C=C/C(=O)c2ccc(c(c2)O)O)ccc(c1CC=C(C)C)O NPC105242 C19H18O8 374.10 -1.9715 2.67 1.438 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3 PIUSRRUXGNYCSS-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2OC)OC)OC)c1ccc(cc1)O NPC105246 C15H24 204.19 3.2309 3.11 6.071 0 0 0 6 1 15 1 InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 OPFTUNCRGUEPRZ-QLFBSQMISA-N C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C NPC105249 C21H28O3 328.20 2.2331 3.44 5.057 2 0 39.44 12 2 24 1 InChI=1S/C21H28O3/c1-17(8-4-10-19-12-13-23-15-19)6-3-7-18(2)9-5-11-20-14-21(22)24-16-20/h7-8,12-15H,3-6,9-11,16H2,1-2H3/b17-8+,18-7+ WCHKEOQZUQGPSS-ZTRBTYSCSA-N C/C(=CCC/C(=C/CCc1cocc1)/C)/CCCC1=CC(=O)OC1 NPC105283 C27H32O16 612.17 -5.7685 2.67 -2.282 11 10 265.52 17 5 43 2 InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15-,17+,18+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1 HLQJCYNRIXWLJK-MHSNNWACSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC105297 C14H26N2O5 302.18 -1.8042 2.23 0.858 5 3 110.43 17 0 21 1 InChI=1S/C14H26N2O5/c1-11(2)10-13(18)16(21)9-5-3-4-8-15-12(17)6-7-14(19)20/h11,21H,3-10H2,1-2H3,(H,15,17)(H,19,20) BMWAAYSPJQJFIA-UHFFFAOYSA-N OC(=NCCCCCN(C(=O)CC(C)C)O)CCC(=O)O NPC105329 C9H16O2 156.12 -1.4954 2.23 2.744 2 0 26.3 5 1 11 0 InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3 OALYTRUKMRCXNH-UHFFFAOYSA-N CCCCCC1CCC(=O)O1 NPC105375 C32H46O13 638.29 -0.0122 3.55 2.498 13 1 178.03 24 3 45 2 InChI=1S/C32H46O13/c1-14-23(41-16(3)34)11-22-28(39)27-21(13-40-15(2)33)24(42-17(4)35)12-25(43-18(5)36)32(27,10)30(45-20(7)38)29(44-19(6)37)26(14)31(22,8)9/h21-25,27-30,39H,11-13H2,1-10H3/t21-,22+,23+,24+,25+,27+,28-,29-,30+,32-/m1/s1 LXSXHYVFNXASJF-PNQAOHGVSA-N CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](O)[C@@H]1C[C@H](OC(=O)C)C(=C(C1(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)C)OC(=O)C NPC105381 C16H16O6 304.09 -1.0663 2.56 1.127 4 1 82.06 6 3 22 0 InChI=1S/C16H16O6/c1-8-6-12(18)22-15(8)9(7-17)16-14(19)13-10(20-2)4-3-5-11(13)21-16/h3-5,8,15,17H,6-7H2,1-2H3/b16-9-/t8-,15-/m1/s1 MZQDVARUQLLSGL-DAASKRTBSA-N OC/C(=C1/Oc2c(C1=O)c(OC)ccc2)/[C@@H]1OC(=O)C[C@H]1C NPC105395 C32H40O11 600.26 -0.8169 3.77 -0.075 10 2 162.1 15 7 43 0 InChI=1S/C32H40O11/c1-14(2)24(37)41-23-21(36)22-28(5)19(35)11-18(34)27(4)13-40-31(25(27)28,42-15(3)33)26(38)30(22,7)32-20(43-32)10-17(29(23,32)6)16-8-9-39-12-16/h8-9,12,14,17,19-23,25,35-36H,10-11,13H2,1-7H3/t17-,19+,20+,21+,22+,23-,25-,27-,28+,29+,30-,31+,32+/m0/s1 WJTGTEMWMHUCEK-KDRLOBMWSA-N CC(=O)O[C@]12OC[C@@]3([C@H]1[C@](C)([C@@H](CC3=O)O)[C@@H]1[C@](C2=O)(C)[C@@]23O[C@@H]2C[C@H]([C@@]3([C@H]([C@@H]1O)OC(=O)C(C)C)C)c1ccoc1)C NPC105414 C32H26O13 618.14 -3.6589 3.55 -1.085 8 7 228.35 14 6 45 1 InChI=1S/C32H26O13/c1-9-5-11-17(26(37)16-12(24(11)35)6-10(44-3)7-14(16)33)20(23(9)34)19-15(45-4)8-13-18(27(19)38)28(39)21-22(25(13)36)30(41)32(2,43)31(42)29(21)40/h5-8,29-31,33-34,38,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1 PSGFKGASHCTNSI-BVEPWEIPSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(c(c(c1)C)O)c1c(OC)cc2c(c1O)C(=O)C1=C(C2=O)[C@@H](O)[C@]([C@@H]([C@H]1O)O)(C)O NPC105415 C23H26O5 382.18 2.5194 3.44 5.96 1 3 86.99 14 2 28 1 InChI=1S/C23H26O5/c1-7-12(3)16-9-18(24)14(5)20(10-16)28-23(27)21-17(13(4)8-2)11-19(25)15(6)22(21)26/h7-11,24-26H,1-6H3/b12-7+,13-8+ MQRHCNRZGMQERA-INOXDZRUSA-N C/C=C(/c1cc(O)c(c(c1)OC(=O)c1c(cc(c(c1O)C)O)/C(=C/C)/C)C)C NPC105456 C14H18O5 266.12 -2.3231 2.45 1.892 3 3 86.99 4 2 19 0 InChI=1S/C14H18O5/c1-8-5-10(15)4-2-3-9-6-11(16)7-12(17)13(9)14(18)19-8/h6-8,10,15-17H,2-5H2,1H3/t8-,10+/m1/s1 MQAGIKOTEWULFX-SCZZXKLOSA-N O[C@H]1CCCc2cc(O)cc(c2C(=O)O[C@@H](C1)C)O NPC105488 C3H6N2O2 102.04 -1.1311 1.35 -0.024 2 2 67.84 2 1 7 0 InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1 DYDCUQKUCUHJBH-UWTATZPHSA-N N[C@@H]1CON=C1O NPC105490 C20H32O4 336.23 0.4294 3.22 3.417 4 2 66.76 9 3 24 0 InChI=1S/C20H32O4/c1-13-10-15(21)17-18(2,3)7-5-8-19(17,4)20(13,23)9-6-14-11-16(22)24-12-14/h11,13,15,17,21,23H,5-10,12H2,1-4H3/t13-,15-,17+,19+,20-/m1/s1 DCNLUKIGAMIKOK-YJLWDSPXSA-N O=C1OCC(=C1)CC[C@@]1(O)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O NPC105493 C23H34O4 374.25 1.3575 3.55 6.327 1 2 66.76 18 1 27 2 InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3/b17-13+ DZLSXQDQGMAPKJ-GHRIWEEISA-N CCCCCc1c(C/C=C(/CCC=C(C)C)C)c(O)cc(c1OC(=O)C)O NPC105495 C30H50O5 490.37 0.3072 4.21 4.701 5 5 101.15 14 5 35 0 InChI=1S/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1 KJXUHHARWYEHNL-ZEUDKGLNSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C[C@H]([C@@H](C2(C)C)O)O)C NPC105511 C22H22O10 446.12 -3.386 2.78 0.923 6 5 155.14 11 4 32 0 InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 OZBAVEKZGSOMOJ-UHFFFAOYSA-N OCC1OC(Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)O)C(C(C1O)O)O NPC105512 C16H14O5 286.08 -1.6107 2.67 1.517 1 3 86.99 5 3 21 0 InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1 KCUXSQJYIWEGRG-JTQLQIEISA-N Oc1ccc2c(c1)OC[C@@H](C2=O)Cc1ccc(c(c1)O)O NPC105513 C11H17NO3 211.12 -0.6381 2.23 0.735 1 1 53.71 9 1 15 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 NPC105525 C13H16O9 316.08 -3.1854 1.9 -1.627 6 6 156.91 10 2 22 1 InChI=1S/C13H16O9/c14-3-9-11(19)12(8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 MSANRIKNONNWHX-LUTQBAROSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O NPC105541 C15H11NO4 269.07 -0.4963 2.56 2.149 4 1 68.12 1 4 20 0 InChI=1S/C15H11NO4/c17-12-7-15(8-16-12)6-5-10-13(20-15)9-3-1-2-4-11(9)19-14(10)18/h1-6H,7-8H2,(H,16,17)/t15-/m1/s1 WDXSHNYCSJAKJI-OAHLLOKOSA-N OC1=NC[C@]2(C1)C=Cc1c(O2)c2ccccc2oc1=O NPC105554 C11H14O3 194.09 -0.2984 2.34 1.132 0 2 49.69 5 2 14 0 InChI=1S/C11H14O3/c1-5-7(3)14-11-9(13)4-8(12)6(2)10(5)11/h4-5,7,12-13H,1-3H3/t5-,7-/m0/s1 SASOPTOEUQXKMB-FSPLSTOPSA-N C[C@@H]1Oc2c([C@H]1C)c(C)c(cc2O)O NPC105584 C35H30O11 626.18 -3.4542 4.1 1.766 2 8 205.21 14 6 46 1 InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1 ZEZOBFSLMMTYFF-HQSFFLIMSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC105591 C28H24O13 568.12 -3.5648 3.11 0.912 8 7 220.51 14 5 41 1 InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26-,28-/m1/s1 KBGOIDOUXFNKHS-DPALUKPESA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC105648 C16H14O7 318.07 -0.4278 2.45 3.092 3 4 124.29 10 2 23 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 NPC105702 C13H13Br3O3 453.84 1.3729 2.23 3.228 1 2 57.53 7 2 19 0 InChI=1S/C13H13Br3O3/c14-9-7(5-6-3-1-2-4-8(6)17)10(15)12(18)13(19)11(9)16/h6,18-19H,1-5H2/t6-/m1/s1 LLMBLIAKCCQZSI-ZCFIWIBFSA-N O=C1CCCC[C@@H]1Cc1c(Br)c(O)c(c(c1Br)Br)O NPC105709 C15H14O4 258.09 -0.7105 2.67 2.206 4 1 63.6 4 3 19 0 InChI=1S/C15H14O4/c1-15(2,18)11-7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)19-11/h3-6,11,18H,7H2,1-2H3/t11-/m0/s1 JEXUSWQCJDSVMY-NSHDSACASA-N O=C1C2=C(C[C@H](O2)C(O)(C)C)C(=O)c2c1cccc2 NPC105717 C46H68N6O8S 864.48 -0.8235 4.87 10.628 14 4 222.58 26 3 61 3 InChI=1S/C46H68N6O8S/c1-11-18-34-30(6)46(59)60-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-61-10)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31-,34+,35-,36-,37-,38+,39+/m0/s1 KCYRWQKOIZHYNX-ARSHIWEASA-N CSCC[C@@H]1N=C(O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@@H](C)[C@@H](CCC)N=C([C@@H](N=C([C@@H](N(C(=O)[C@@H](N=C1O)Cc1ccccc1)C)CC(C)C)O)C)O)C(C)C NPC105718 C15H14O3 242.09 -0.8476 2.78 2.907 0 2 49.69 4 3 18 0 InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3 UZIPEBBTICXJHN-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cccc1CC2 NPC10572 C21H26O6 374.17 3.0628 3.11 2.034 6 0 78.9 13 2 27 0 InChI=1S/C21H26O6/c1-12(2)16(11-22)8-7-15-9-17(26-20(15)24)18(13(3)4)21(25-6)10-14(5)19(23)27-21/h9-11,17-18H,3,7-8H2,1-2,4-6H3/t17-,18+,21+/m0/s1 IYTPQKWQKYLEMT-WAOWUJCRSA-N O=CC(=C(C)C)CCC1=C[C@H](OC1=O)[C@H]([C@]1(OC)OC(=O)C(=C1)C)C(=C)C NPC105725 C30H40O12 592.25 0.5516 3.44 2.134 12 0 165.64 19 2 42 1 InChI=1S/C30H40O12/c1-14-11-12-29(9,10)28(37)26(41-20(7)34)25(40-19(6)33)16(3)24(39-18(5)32)22-23(38-17(4)31)15(2)13-30(22,27(14)36)42-21(8)35/h11-12,14-15,22-26H,3,13H2,1-2,4-10H3/b12-11+/t14-,15-,22+,23-,24-,25-,26+,30+/m0/s1 UPTNFUQUSAAOHY-XCAXMEGUSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)C(=O)[C@H](/C=C/C(C(=O)[C@@H]1OC(=O)C)(C)C)C)C NPC105727 C14H12O4 244.07 -1.3734 2.56 2.691 0 4 80.92 6 2 18 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 NPC105758 C15H20N2O 244.16 -1.2722 2.78 5.097 2 1 46.01 8 2 18 1 InChI=1S/C15H20N2O/c1-3-5-8-11(4-2)14-16-13-10-7-6-9-12(13)15(18)17-14/h6-7,9-11H,3-5,8H2,1-2H3,(H,16,17,18)/t11-/m1/s1 DAQXBHJQHGIETF-LLVKDONJSA-N CCCC[C@H](c1nc(O)c2c(n1)cccc2)CC NPC10576 C18H14O8 358.07 0.0945 2.56 2.677 4 2 119.36 8 3 26 0 InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22) FUCWJKJZOHOLEO-UHFFFAOYSA-N COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(cc1C)O NPC105780 C10H16O2 168.12 2.2546 2.34 2.123 2 0 18.46 4 0 12 0 InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1 MGYMHQJELJYRQS-VHSXEESVSA-N CC([C@@]12CC[C@@](OO1)(C=C2)C)C NPC105800 C47H74O17 910.49 -2.6374 4.76 3.099 17 9 263.75 24 9 64 2 InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1 PWWQCRWKPLOXBO-ORCREAPCSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C NPC105803 C19H26O4 318.18 1.186 3.11 4.276 4 2 74.6 6 3 23 0 InChI=1S/C19H26O4/c1-11-15(21)13(20)9-14-18(11,3)6-5-12-10-17(2,16(22)23)7-8-19(12,14)4/h9,12,14,20H,1,5-8,10H2,2-4H3,(H,22,23)/t12-,14-,17-,18+,19-/m0/s1 CVAILKMOFONEDU-KRJMWWHISA-N O=C1C(=C[C@H]2[C@](C1=C)(C)CC[C@@H]1[C@]2(C)CC[C@](C1)(C)C(=O)O)O NPC105811 C10H8N2O2 188.06 -0.9314 2.12 0.542 4 1 59.06 2 2 14 0 InChI=1S/C10H8N2O2/c1-11-8-4-9(13)6-2-3-12-5-7(6)10(8)14/h2-5,11H,1H3 PETJKYHAQBWMDY-UHFFFAOYSA-N CNC1=CC(=O)c2c(C1=O)cncc2 NPC105818 C23H34N2O 354.27 -1.5538 3.66 7.74 3 2 48.38 15 2 26 2 InChI=1S/C23H34N2O/c1-3-4-5-6-7-8-9-12-19(2)17-23(26)24-16-15-20-18-25-22-14-11-10-13-21(20)22/h10-11,13-14,17-18,25H,3-9,12,15-16H2,1-2H3,(H,24,26)/b19-17- OJKZELGKDKBJTP-ZPHPHTNESA-N CCCCCCCCC/C(=CC(=NCCc1c[nH]c2c1cccc2)O)/C NPC105827 C14H18O10 346.09 -3.1166 1.9 -1.214 7 6 166.14 12 2 24 1 InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)9(17)7(3-5)23-14-12(20)11(19)10(18)8(4-15)24-14/h2-3,8,10-12,14-20H,4H2,1H3/t8-,10-,11+,12-,14-/m1/s1 HVFHEQBFSAYLMY-RRZLQCMWSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC105847 C16H14O5 286.08 -1.4845 2.67 1.512 0 3 79.15 7 3 21 0 InChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3 GSABLXRGQAKZDS-UHFFFAOYSA-N COc1cc2cc(O)c(c(c2c2c1cccc2O)OC)O NPC10588 C21H30O2 314.22 -0.2747 3.55 8.139 0 2 40.46 14 1 23 2 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- OOXBEOHCOCMKAC-UTOQUPLUSA-N C=CC/C=CC/C=CCCCCCCCc1cc(O)cc(c1)O NPC105895 C30H48O4 472.36 -0.4875 4.32 6.556 4 2 66.76 9 6 34 1 InChI=1S/C30H48O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-22,24,31-32H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,24-,25+,26+,27-,28+,29-,30+/m1/s1 PTIQAACUMWJTON-YIZGAZDMSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC(=O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)CO2)C)C NPC105899 C15H14O2 226.10 0.0671 2.89 6.788 2 1 37.3 5 2 17 1 InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17) SCEBDBNGUCNRCE-UHFFFAOYSA-N CCc1ccc(cc1)c1ccc(cc1)C(=O)O NPC105925 C17H20O4 288.14 -0.4909 2.89 3.603 0 1 47.92 10 2 21 0 InChI=1S/C17H20O4/c1-19-15-10-12(11-16(20-2)17(15)21-3)8-9-13-6-4-5-7-14(13)18/h4-7,10-11,18H,8-9H2,1-3H3 CCENYSCLQOJNIC-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(c1OC)OC NPC105926 C30H38O13 606.23 -0.5229 3.33 0.816 13 3 192.19 18 5 43 1 InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30+/m0/s1 SREUSBYRKOPNJK-UPVZWEQISA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC105942 C40H56O6 632.41 2.5677 5.2 11.458 4 2 93.06 16 6 46 1 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 COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)ccc1O NPC105991 C11H8S 172.03 2.6787 2.56 4.525 0 0 28.24 1 1 12 0 InChI=1S/C11H8S/c1-2-3-4-5-6-8-11-9-7-10-12-11/h2-3,7,9-10H,1H3/b3-2+ VDPJXBAVKXXKLA-NSCUHMNNSA-N C/C=C/C#CC#Cc1cccs1 NPC105999 C17H8Br4O4 591.72 2.73 2.45 5.204 2 2 66.76 8 3 25 1 InChI=1S/C17H8Br4O4/c18-10-1-7(2-11(19)16(10)23)3-14-9(6-15(22)25-14)8-4-12(20)17(24)13(21)5-8/h1-6,23-24H/b14-3- RQFYDYMMVXKTBY-BNNQUZSASA-N O=C1O/C(=Cc2cc(Br)c(c(c2)Br)O)/C(=C1)c1cc(Br)c(c(c1)Br)O NPC106025 C16H22O9 358.13 -2.6573 2.23 -0.724 6 6 156.91 13 2 25 1 InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3/t10-,13-,14+,15-,16-/m1/s1 PSBKCHXAPMSDFN-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC106040 C20H28O4 332.20 1.2015 3.22 1.878 4 1 59.06 6 3 24 0 InChI=1S/C20H28O4/c1-13-7-8-17-20(4,24-17)11-9-14-15(6-5-10-19(2,3)22)18(21)23-12-16(13)14/h5-6,10,14,16-17,22H,1,7-9,11-12H2,2-4H3/b10-5+,15-6-/t14-,16+,17+,20+/m1/s1 YXTOBXGODMEKLL-PDXUZGLRSA-N C=C1CC[C@@H]2O[C@]2(CC[C@H]2[C@H]1COC(=O)/C/2=CC=CC(O)(C)C)C NPC106051 C25H34O5 414.24 2.2721 3.66 1.192 5 1 72.83 12 3 30 0 InChI=1S/C25H34O5/c1-15(2)22(27)7-6-16(3)8-20-9-17(4)12-25(29-20)13-19(14-26)21-11-23(28)18(5)10-24(21)30-25/h8,10,12-13,15,20-21,24,26H,6-7,9,11,14H2,1-5H3/b16-8+/t20-,21-,24-,25+/m1/s1 ADVQUGFWSPNWGG-MMHRJDEDSA-N OCC1=C[C@@]2(O[C@H](/C=C(/CCC(=O)C(C)C)C)CC(=C2)C)O[C@H]2[C@@H]1CC(=O)C(=C2)C NPC106054 C5H12O 88.09 -0.1029 1.9 1.159 1 1 20.23 5 0 6 0 InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 MSXVEPNJUHWQHW-UHFFFAOYSA-N CCC(O)(C)C NPC106055 C40H42O12 714.27 -1.455 4.54 5.81 4 4 170.44 27 4 52 2 InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9-,16-10-/t29-,30-/m0/s1 MOFDLYLEJWQRHD-AXAMTMCNSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=Cc1ccc(c(c1)OC)O)COC(=O)/C=Cc1ccc(c(c1)OC)O NPC10607 C55H88O24 1132.57 -4.6621 4.87 4.042 24 13 380.2 35 9 79 3 InChI=1S/C55H88O24/c1-50(2)15-17-55(49(70)79-47-39(67)36(64)33(61)27(22-58)74-47)18-16-53(6)23(24(55)19-50)9-10-29-52(5)13-12-30(51(3,4)28(52)11-14-54(29,53)7)75-48-43(78-46-38(66)35(63)32(60)26(21-57)73-46)41(40(68)42(77-48)44(69)71-8)76-45-37(65)34(62)31(59)25(20-56)72-45/h9,24-43,45-48,56-68H,10-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,45-,46-,47-,48+,52-,53+,54+,55-/m0/s1 DQGMAYONHHBQRD-MYCAWPNHSA-N COC(=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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC106078 C20H30O2 302.22 0.3933 3.44 4.343 2 1 37.3 4 4 22 0 InChI=1S/C20H30O2/c1-13-14-5-6-16-19(3)9-4-8-18(2,12-21)15(19)7-10-20(16,11-14)17(13)22/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16+,18-,19-,20-/m1/s1 NYWYTVLBFMICLI-SLBIIXIFSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)C NPC106112 C30H46O6 502.33 1.0253 4.1 7.23 6 4 115.06 12 5 36 1 InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21-,22-,26+,27+,28+,29-,30-/m0/s1 IDGXIXSKISLYAC-VERRDANPSA-N O[C@H]1C[C@@]2(C)[C@@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC106118 C23H19N5O3 413.15 -2.1164 3.11 3.188 8 2 97.6 2 5 31 0 InChI=1S/C23H19N5O3/c1-22-20-25-14-8-4-2-6-12(14)19(31)28(20)16(18(30)26-22)10-23(22)13-7-3-5-9-15(13)27-17(29)11-24-21(23)27/h2-9,16,21,24H,10-11H2,1H3,(H,26,30)/t16-,21+,22+,23+/m1/s1 SIIMITFGYHVBGG-FGSBKAERSA-N O=C1CN[C@H]2N1c1ccccc1[C@]12C[C@@H]2C(=N[C@@]1(C)c1n2c(=O)c2c(n1)cccc2)O NPC106126 C25H24O5 404.16 0.1227 3.66 5.347 2 1 64.99 6 6 30 1 InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19+,20-,24-/m0/s1 NDJILOHYAHLIPO-OVTDJOJUSA-N C[C@H]1Oc2c3c(O[C@H]4[C@@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1 NPC106138 C27H32O12 548.19 -1.5242 3.11 1.591 6 5 173.6 20 3 39 1 InChI=1S/C27H32O12/c1-5-6-14-9-18(36-4)23(30)19(12-14)38-27-26(33)25(32)24(31)20(39-27)13-37-21(28)8-7-15-10-16(34-2)22(29)17(11-15)35-3/h5,7-12,20,24-27,29-33H,1,6,13H2,2-4H3/b8-7+/t20-,24-,25+,26-,27-/m1/s1 OMQYRPLKROLHII-CPFMWJBESA-N C=CCc1cc(O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O NPC106141 C12H14O2 190.10 0.856 2.56 2.789 0 0 18.46 4 2 14 0 InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 CPTJXGLQLVPIGP-UHFFFAOYSA-N COc1ccc2c(c1)OC(C=C2)(C)C NPC106183 C30H27N3O15 669.14 -3.7164 2.78 1.593 12 9 298.05 15 4 48 2 InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1 SERBHKJMVBATSJ-BZSNNMDCSA-N OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C(c1cccc(c1O)O)O)N=C(c1cccc(c1O)O)O)c1cccc(c1O)O NPC106203 C6H11NS 129.06 -0.761 1.9 3.371 1 0 44.45 5 0 8 0 InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 SGHJUJBYMSVAJY-UHFFFAOYSA-N CCCCCN=C=S NPC106215 C16H14O3 254.09 -0.3824 2.89 4.42 0 1 38.69 4 3 19 0 InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3 WZIKSEWGSSYQHA-UHFFFAOYSA-N COc1cc2OCC=C(c2cc1O)c1ccccc1 NPC106216 C5H9NO5 163.05 -2.292 1.35 -4.113 6 4 120.85 8 0 11 0 InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1 HBDWQSHEVMSFGY-STHAYSLISA-N OC(=O)[C@H](C[C@H](C(=O)O)O)N NPC106228 C19H24O7 364.15 -0.6012 2.78 0.654 7 2 102.29 6 5 26 0 InChI=1S/C19H24O7/c1-8-4-12(20)26-15(8)17(3)6-11-18-7-24-19(23,16(17)18)14(22)9(2)10(18)5-13(21)25-11/h4,9-11,14-16,22-23H,5-7H2,1-3H3/t9-,10+,11-,14-,15-,16-,17-,18-,19+/m1/s1 QFFKFFIFIWKYEB-HVOPIMCPSA-N O=C1O[C@@H]2C[C@]([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)(C)[C@@H]1OC(=O)C=C1C NPC106235 C43H70N6O6S 798.51 -1.1101 4.76 7.472 12 2 168.63 38 3 56 3 InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1 OJSUENRPBJADBN-KJTFKGMVSA-N CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)N=C([C@H]([C@H](CC)C)N(C)C)O)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=N[C@H](c1nccs1)Cc1ccccc1)O)C)OC)OC)C NPC106247 C20H30O3 318.22 0.5729 3.33 4.717 2 1 45.9 6 3 23 0 InChI=1S/C20H30O3/c1-14(2)16-6-5-15-11-17(22-13-15)12-20(4)18(23-20)8-10-19(3,21)9-7-16/h7,9,11,13-14,16,18,21H,5-6,8,10,12H2,1-4H3/b9-7+/t16-,18+,19-,20+/m1/s1 GKAUJXZIANLKNC-VGPOOTPUSA-N CC([C@@H]1CCc2coc(c2)C[C@]2([C@H](CC[C@](/C=C/1)(C)O)O2)C)C NPC106295 C21H25NO4 355.18 0.0968 3.22 2.548 1 0 40.16 8 4 26 0 InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1 AEQDJSLRWYMAQI-QGZVFWFLSA-N COc1cc2CCN3[C@@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC NPC106309 C15H20O3 248.14 1.0386 2.78 0.547 3 2 57.53 7 2 18 0 InChI=1S/C15H20O3/c1-9-7-13(16)12(14(2,3)17)8-11-10(9)5-6-15(11,4)18/h7-8,17-18H,5-6H2,1-4H3/t15-/m0/s1 UAZYAJBTXBHEAB-HNNXBMFYSA-N O=c1cc(C)c2c(cc1C(O)(C)C)[C@@](CC2)(C)O NPC106313 C10H14O2 166.10 -0.0804 2.34 1.794 2 0 18.46 6 1 12 0 InChI=1S/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3 DAJPMKAQEUGECW-UHFFFAOYSA-N COCc1ccc(cc1)COC NPC106328 C23H18O3 342.13 -0.426 3.66 8.04 1 1 46.53 4 4 26 1 InChI=1S/C23H18O3/c24-19-13-18(12-11-16-7-3-1-4-8-16)23-20(25)15-21(26-22(23)14-19)17-9-5-2-6-10-17/h1-14,21,24H,15H2/b12-11+/t21-/m0/s1 ZPNXTAJKEFNJMW-VIOKTNGOSA-N Oc1cc(/C=C/c2ccccc2)c2c(c1)O[C@@H](CC2=O)c1ccccc1 NPC106332 C22H34O5 378.24 1.3406 3.33 4.617 5 0 61.83 10 3 27 0 InChI=1S/C22H34O5/c1-14-7-8-17-20(3,4)18(26-15(2)23)10-11-21(17,5)22(14)12-9-16(27-22)13-19(24)25-6/h13-14,17-18H,7-12H2,1-6H3/b16-13+/t14-,17+,18+,21+,22-/m1/s1 IFXOQBCVGIFCLI-VSSSNARASA-N COC(=O)/C=C/1CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C NPC106334 C17H16O8 348.08 -0.7131 2.45 2.415 4 3 122.52 12 2 25 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 COc1cc(O)cc(c1Oc1cc(C)cc(c1C(=O)O)O)C(=O)OC NPC10636 C15H20O3 248.14 1.0608 2.78 2.47 3 1 46.53 3 3 18 0 InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1 FBMORZZOJSDNRQ-GLQYFDAESA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C NPC106364 C30H50O 426.39 3.0116 4.65 11.546 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 HFSACQSILLSUII-ISSAZSKYSA-N O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C NPC106372 C17H16O5 300.10 -0.5363 2.78 2.082 0 2 72.06 8 3 22 0 InChI=1S/C17H16O5/c1-9-12(4-10(20-2)5-14(9)18)17-8-13-15(19)6-11(21-3)7-16(13)22-17/h4-8,18-19H,1-3H3 SVJMXXOFWBJHRJ-UHFFFAOYSA-N COc1cc(O)c(c(c1)c1oc2c(c1)c(O)cc(c2)OC)C NPC106395 C30H42O6 498.30 -0.2214 4.1 5.899 6 3 104.06 17 4 36 1 InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1 XMXZQPNIMGCMHC-RIEFUZAHSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C NPC106396 C25H42O2 374.32 -3.5719 3.99 10.919 0 2 40.46 20 1 27 2 InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h7-8,20-22,26-27H,2-6,9-19H2,1H3/b8-7- IFIOXWORGZJDKV-FPLPWBNLSA-N CCCCCC/C=CCCCCCCCCCCCc1cc(O)cc(c1)O NPC106406 C19H18O8 374.10 -1.5756 2.67 2.138 4 4 133.52 13 2 27 0 InChI=1S/C19H18O8/c1-26-19(25)10-17(12-4-6-14(21)16(23)9-12)27-18(24)7-3-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-3+/t17-/m0/s1 OSDXSOSJRPQCHJ-GALSZHCDSA-N COC(=O)C[C@@H](c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC106416 C20H30O3 318.22 1.0113 3.33 4.9 3 1 46.53 7 3 23 0 InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m0/s1 WKKBRRFSRMDTJB-RAUXBKROSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CCOC1=O)C NPC106425 C30H40O6 496.28 2.5671 4.1 5.231 6 0 86.74 15 3 36 1 InChI=1S/C30H40O6/c1-19(11-9-17-31)10-8-12-20(2)26-22(33)18-24-28(4)16-14-25(36-21(3)32)30(6,27(34)35-7)23(28)13-15-29(24,26)5/h8-12,17,23-25H,13-16,18H2,1-7H3/b11-9+,12-8+,19-10+,26-20-/t23-,24-,25-,28+,29+,30-/m1/s1 XCWQDUIKQDWONL-UOGCPOJYSA-N O=C/C=C/C(=C/C=C/C(=C1/C(=O)C[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)C(=O)OC)OC(=O)C)/C)/C NPC106432 C20H32O2 304.24 1.222 3.44 4.805 2 2 40.46 7 3 22 0 InChI=1S/C20H32O2/c1-5-14-7-8-16-15(13(14)2)11-17(22)18-19(3,12-21)9-6-10-20(16,18)4/h5,15-18,21-22H,1,6-12H2,2-4H3/t15-,16-,17+,18-,19-,20+/m0/s1 BRNVYJSCDJWVGQ-CFSBILQPSA-N C=CC1=C(C)[C@H]2[C@H](CC1)[C@@]1(C)CCC[C@@]([C@@H]1[C@@H](C2)O)(C)CO NPC106446 C21H28O9 424.17 -2.0112 2.78 -0.78 9 5 145.91 11 5 30 0 InChI=1S/C21H28O9/c1-8-9-3-14-20(2,5-12(9)29-18(8)26)10-4-11(10)21(14,27)7-28-19-17(25)16(24)15(23)13(6-22)30-19/h5,10-11,13-17,19,22-25,27H,3-4,6-7H2,1-2H3/t10-,11+,13-,14-,15-,16+,17-,19-,20+,21-/m1/s1 HCKVSBCCVCMKKB-NGHDLRGFSA-N OC[C@H]1O[C@@H](OC[C@@]2(O)[C@H]3C[C@H]3[C@]3([C@H]2CC2=C(C)C(=O)OC2=C3)C)[C@@H]([C@H]([C@@H]1O)O)O NPC106461 C18H16O5 312.10 -0.659 2.89 3.757 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 HJNJAUYFFFOFBW-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccccc1 NPC106479 C26H37NO6 459.26 -1.0185 3.55 2.623 7 2 105.42 10 5 33 0 InChI=1S/C26H37NO6/c1-14-16-11-17(29)22-24(3)9-8-19(33-15(2)28)25(4,13-32-21-6-5-20(30)27-21)18(24)7-10-26(22,12-16)23(14)31/h16-19,21-22,29H,1,5-13H2,2-4H3,(H,27,30)/t16-,17+,18+,19+,21-,22+,24-,25+,26-/m1/s1 UDIMVRVKHIXRQH-TYORKGSASA-N CC(=O)O[C@H]1CC[C@@]2([C@@H]([C@]1(C)CO[C@@H]1CCC(=N1)O)CC[C@]13[C@H]2[C@@H](O)C[C@H](C1)C(=C)C3=O)C NPC1065 C10H12O3 180.08 -0.0058 2.23 1.902 2 0 35.53 6 1 13 0 InChI=1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3 ZQYLDVNTWDEAJI-UHFFFAOYSA-N COC(=O)Cc1ccc(cc1)OC NPC106510 C15H18O5 278.12 0.0797 2.56 -0.563 5 1 80.67 7 2 20 0 InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1 XXYRTFCLQHKIDU-MJVIPROJSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@H](CC1=O)O NPC106511 C19H20O4 312.14 -0.0107 3.11 2.756 1 1 47.92 8 3 23 0 InChI=1S/C19H20O4/c1-21-11-13-5-4-12-8-14(22-2)6-7-15(12)17-9-18(20)19(23-3)10-16(13)17/h5-10,20H,4,11H2,1-3H3 DTTBDPHYRUIKAU-UHFFFAOYSA-N COCC1=CCc2c(c3c1cc(OC)c(c3)O)ccc(c2)OC NPC106519 C20H16O5 336.10 -2.5133 3.11 0.422 3 4 97.99 4 5 25 0 InChI=1S/C20H16O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-5,10,14-15,21-22,24-25H,6-7H2/t10-,14-,15+/m1/s1 PBYZCDIEUANPBF-KMUNFCNLSA-N O[C@H]1C[C@@H](O)c2c3C1=C1c4cccc(c4C(=O)C[C@@H]1c3ccc2O)O NPC106524 C22H20O5 364.13 -1.8544 3.33 1.364 3 3 86.99 6 5 27 0 InChI=1S/C22H20O5/c1-2-27-17-9-16(26)22-18-11-4-3-5-13(23)19(11)15(25)8-12(18)10-6-7-14(24)21(17)20(10)22/h3-7,12,16-17,23-24,26H,2,8-9H2,1H3/t12-,16+,17-/m1/s1 DSVFBOXMAJTYHV-OAUYIBNBSA-N CCO[C@@H]1C[C@H](O)C2=C3[C@@H](c4c2c1c(O)cc4)CC(=O)c1c3cccc1O NPC10653 C23H26N2O5 410.18 -1.2776 3.22 0.054 5 1 71.47 5 7 30 0 InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1 JNNROFOMHXIAMQ-UDSSAEOASA-N COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@]4(O)C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 NPC106531 C19H26O2 286.19 1.5469 3.33 6.862 2 0 26.3 12 0 21 1 InChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,14-17H,3-7,18H2,1-2H3/b9-8+,11-10+,15-14+,17-16+ MAZDUSRZUTVBOS-SPONOCFTSA-N CCCCCC/C=C/C=C/C#C/C=C/C=C/COC(=O)C NPC106547 C8H8O4 168.04 -0.8026 1.9 0.252 4 0 52.6 4 1 12 0 InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 RMMPZDDLWLALLJ-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)OC NPC106551 C9H11NO3 181.07 -1.5447 2.01 -1.577 3 3 83.55 6 1 13 0 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N OC(=O)[C@H](Cc1ccc(cc1)O)N NPC106557 C31H44O7 528.31 1.0077 4.1 1.586 7 1 114.81 16 4 38 0 InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22,33H,9-15H2,1-8H3/t16-,17?,19-,20+,22+,29+,30-,31+/m1/s1 UVKCTPQUWRXRPX-HFDOMTCZSA-N COC(=O)C(CC(=O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C NPC106589 C58H88O30 1264.54 -7.9114 4.54 -3.652 30 14 446.58 36 11 88 3 InChI=1S/C58H88O30/c1-21-15-79-58(48(72)43(21)84-51-41(70)39(68)38(67)34(14-59)82-51)30(16-75-23(3)61)36-33(88-58)13-29-27-8-7-25-11-26(63)12-35(56(25,6)28(27)9-10-55(29,36)5)83-53-47(45(32(65)18-77-53)85-50-40(69)37(66)31(64)17-76-50)87-52-42(71)46(44(22(2)80-52)81-24(4)62)86-54-49(73)57(74,19-60)20-78-54/h7,22,26-54,59-60,63-74H,1,8-20H2,2-6H3/t22-,26+,27+,28-,29-,30-,31+,32-,33-,34+,35+,36-,37-,38+,39-,40+,41+,42+,43-,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-/m0/s1 CNMUHJHUNBTJQI-XAGPKQJOSA-N OC[C@H]1O[C@@H](O[C@H]2C(=C)CO[C@]3([C@H]2O)O[C@@H]2[C@H]([C@@H]3COC(=O)C)[C@@]3([C@@H](C2)[C@@H]2CC=C4[C@]([C@H]2CC3)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC10659 C8H12O3 156.08 -1.1647 2.01 -0.69 3 1 46.53 1 2 11 0 InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h7,10H,1-5H2/t7-,8+/m1/s1 ZCBQZDMJIVJQLX-SFYZADRCSA-N O=C1CC[C@]2([C@@H](C1)OCC2)O NPC106593 C37H52N2O11 700.36 -3.077 4.1 2.371 13 3 165.81 23 7 50 2 InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/t21-,22-,24+,25+,28-,29+,30-,31+,33+,34+,35-,36+,37+/m1/s1 SVMCGAKQNRLCHV-VSNJHZSNSA-N COC(=O)CCC(=Nc1ccccc1C(=O)OC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)O NPC106601 C60H48O24 1152.25 -10.1793 5.42 0.123 4 19 430.52 25 13 84 1 InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2/t38-,44+,45-,46+,51+,52+,53+,54+,55+,59+,60-/m0/s1 MIKRORKCMXNOCX-IATHEQPCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2[C@@H]([C@@H](O)[C@H](Oc2c2c1O[C@@]1(Oc3c([C@H]2[C@H]1O)c(O)cc(c3)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC106606 C19H25NO4 331.18 0.541 3 4.185 2 1 66.84 11 2 24 0 InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17-/m1/s1 ZZKUVVFNFOKVQE-IAGOWNOFSA-N CC(C[C@H]1C(=O)N(C(=O)[C@@H]1c1ccc(cc1)OCC=C(C)C)O)C NPC106613 C16H24O2 248.18 3.034 3 3.041 2 1 37.3 9 1 18 0 InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3/t14-/m0/s1 DHMJQJOXFBGZRW-AWEZNQCLSA-N O[C@H]1C=CC(=O)C(C1)(CC=C(C)C)CC=C(C)C NPC106625 C22H26O10 450.15 -3.3462 2.78 0.96 6 6 166.14 15 3 32 1 InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1 PQCIBORQLVRFMR-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC106644 C18H18O6 330.11 -0.5679 2.78 -1.035 6 1 89.9 4 5 24 0 InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1 BHRGGWSNTHQGED-QNHMRRABSA-N O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C=C3[C@]([C@H]1[C@H]2O)(C)C(=O)C=C3C)C NPC106659 C20H18O6 354.11 -1.2033 3 2.757 2 3 104.06 11 2 26 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 C17H24O10 388.14 -3.0131 2.23 -1.18 10 4 151.98 11 3 27 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 OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC106669 C32H50O14 658.32 -4.0925 3.44 0.549 12 10 239.22 22 5 46 2 InChI=1S/C32H50O14/c1-13(10-33)15-9-14-5-6-18-31(2,3)19(45-29-26(41)24(39)21(36)16(11-34)43-29)7-8-32(18,4)20(14)23(38)28(15)46-30-27(42)25(40)22(37)17(12-35)44-30/h9,13,16-19,21-22,24-27,29-30,33-42H,5-8,10-12H2,1-4H3/t13-,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1 KCIQZURWKWOKHQ-SGSUROKZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCc2c3c(O)c(c(c2)[C@@H](CO)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC106677 C31H44O13 624.28 -1.3355 3.44 0.954 12 7 204.83 24 3 44 3 InChI=1S/C31H44O13/c1-17(6-5-14-31(3,4)39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9+,14-5-,17-13+/t18-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 IKDNBBFTJMGDQU-NNPCUNOLSA-N OC[C@H]1O[C@@H](OC/C=C(/C/C=CC(O)(C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC106688 C13H8ClNO6 309.00 -0.5711 2.01 1.928 6 4 127.42 8 2 21 0 InChI=1S/C13H8ClNO6/c14-6-3-5(1-2-8(6)16)4-7-10(17)9(12(19)15-7)11(18)13(20)21/h1-4,16-17H,(H,15,19)(H,20,21)/b7-4- XYHLQFZGLAWUCL-DAXSKMNVSA-N OC(=O)C(=O)C1=C(O)/C(=C/c2ccc(c(c2)Cl)O)/N=C1O NPC106700 C37H44O14 712.27 -5.1151 3.99 5.653 10 5 207.74 20 6 51 2 InChI=1S/C37H44O14/c1-3-4-5-6-7-8-9-10-11-22-28-26(50-51-37(22)34(44)19(2)46-36(37)45)17-24(40)29-23(39)16-25(48-33(28)29)20-12-14-21(15-13-20)47-35-32(43)31(42)30(41)27(18-38)49-35/h12-17,19,22,27,30-32,35,38,40-43H,3-11,18H2,1-2H3/t19-,22-,27-,30-,31+,32-,35-,37+/m1/s1 ZJALRPNVJCQEOV-KSUSMGBUSA-N CCCCCCCCCC[C@@H]1c2c(OO[C@]31C(=O)O[C@@H](C3=O)C)cc(c1c2oc(cc1=O)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC106701 C70H116O36 1532.72 -9.5646 5.2 -2.255 36 21 563.28 47 13 106 3 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 OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)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[C@@H]1O[C@H](CO)[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](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC106739 C20H24O5 344.16 -0.7375 3.11 3.81 1 2 68.15 11 3 25 0 InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20+/m1/s1 GSIZVLCQLAZSSP-IZDJOXEWSA-N COc1cc(ccc1O)[C@H]([C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)O NPC106757 C20H14BrN3O2S 439.00 0.0976 2.89 3.377 5 1 89.29 4 5 27 0 InChI=1S/C20H14BrN3O2S/c1-24-9-10-3-5-22-16-14(10)18(24)19(26)17-15(16)20(4-6-23-17)8-11(21)12(25)7-13(20)27-2/h3-9,23H,1-2H3/t20-/m1/s1 WNBYWMPTAIULLI-HXUWFJFHSA-N CSC1=CC(=O)C(=C[C@@]21C=CNc1c2c2nccc3c2c(c1=O)n(c3)C)Br NPC106760 C36H56O11 664.38 -0.0247 4.21 5.404 11 6 183.21 19 6 47 3 InChI=1S/C36H56O11/c1-17(2)18-14-23(38)36(31(44)46-30-29(43)28(42)27(41)20(16-37)45-30)13-12-33(5)19(26(18)36)8-9-22-34(33,6)11-10-21-32(3,4)47-24(15-25(39)40)35(21,22)7/h18-24,26-30,37-38,41-43H,1,8-16H2,2-7H3,(H,39,40)/t18-,19+,20+,21-,22-,23-,24+,26+,27+,28-,29+,30-,33+,34+,35-,36+/m0/s1 XSHGWZNYZFCBPO-NLNWDERISA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4([C@@H]([C@H]3[C@@H](C[C@@H]2O)C(=C)C)CC[C@H]2[C@@]4(C)CC[C@@H]3[C@]2(C)[C@@H](CC(=O)O)OC3(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC106771 C20H17BrN4O 408.06 -0.8741 3 3.854 5 4 76.2 4 5 26 0 InChI=1S/C20H17BrN4O/c21-11-5-6-13-14(8-23-17(13)7-11)18-10-24-20(26)19(25-18)15-9-22-16-4-2-1-3-12(15)16/h1-9,18-19,22-23,25H,10H2,(H,24,26)/t18-,19-/m0/s1 BAHAHDZOJKHNMC-OALUTQOASA-N Brc1ccc2c(c1)[nH]cc2[C@@H]1CN=C([C@@H](N1)c1c[nH]c2c1cccc2)O NPC106780 C9H12N2O5 228.07 -2.3238 1.68 -1.181 7 3 102.59 5 2 16 0 InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 MXHRCPNRJAMMIM-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)O NPC106786 C19H15NO4.ClH 321.10 -0.1514 3 2.164 3 0 48 2 5 24 0 InChI=1S/C19H15NO4.ClH/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21;/h2-3,6-9H,4-5,10H2,1H3;1H QKDAYMOWDPMRHC-UHFFFAOYSA-N COc1c(=O)ccc2c1cn1CCc3c(c1c2)cc1c(c3)OCO1.Cl NPC106791 C18H25NO6 351.17 -0.2784 2.67 0.5 7 2 96.3 5 3 25 0 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 BCJMNZRQJAVDLD-CQRYIUNCSA-N C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 NPC106818 C37H48O18 780.28 -5.2145 3.55 0.669 14 10 291.82 26 5 55 3 InChI=1S/C37H48O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,21,26,29-36,38-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-,21-,26+,29-,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 DPVXAVLHDIAHDO-CVIHBIPCSA-N O[C@@H]1CC[C@@](CC1)(O)CC(=O)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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC106819 C9H16O 140.12 2.1698 2.34 2.807 1 0 17.07 7 0 10 0 InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 YGFGZTXGYTUXBA-UHFFFAOYSA-N O=CC(CCC=C(C)C)C NPC106824 C12H9N3O2 227.07 -1.0445 2.23 0.44 5 1 78.1 3 3 17 0 InChI=1S/C12H9N3O2/c1-17-8-4-6-2-3-14-10-7(13)5-15-11(9(6)10)12(8)16/h2-5H,13H2,1H3 OSWYZUWLLAOJKK-UHFFFAOYSA-N COC1=Cc2ccnc3c2c(C1=O)ncc3N NPC106833 C30H43NO 433.33 -2.314 4.54 11.716 1 2 36.02 18 3 32 2 InChI=1S/C30H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-24(2)29(32)23-27-26-21-18-19-22-28(26)31-30(25)27/h10-11,18-19,21-23,31-32H,3-9,12-17,20H2,1-2H3/b11-10- PLBRTTUILORDMU-KHPPLWFESA-N CCCCCCCC/C=CCCCCCCCc1c(C)c(O)cc2c1[nH]c1c2cccc1 NPC106840 C35H49NO11 659.33 -2.561 3.99 0.473 12 2 142.45 21 7 47 2 InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1 LLEMSCWAKNQHHA-SQJQOUDQSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC NPC106851 C18H32O3 296.24 -2.646 3.11 6.1 3 1 54.37 17 0 21 2 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+ CCGQEYYMFYDMAX-SDNWHVSQSA-N CCCCCCC/C=C/C(=O)CCCCCCCC(=O)O NPC106872 C19H38O3 314.28 -4.4454 3.22 6.944 3 1 46.53 20 0 22 2 InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3 RVWOWEQKPMPWMQ-UHFFFAOYSA-N CCCCCCC(CCCCCCCCCCC(=O)OC)O NPC106895 C33H36O12 624.22 -1.7749 3.77 5.073 12 2 171.96 18 5 45 3 InChI=1S/C33H36O12/c1-18(34)41-17-32-26(43-28(38)20-12-8-6-9-13-20)22(42-19(2)35)16-31(5,40)33(32)25(37)23(30(3,4)45-33)24(36)27(32)44-29(39)21-14-10-7-11-15-21/h6-15,22-23,25-27,37,40H,16-17H2,1-5H3/t22-,23+,25+,26-,27+,31-,32-,33-/m0/s1 QJAJUHALIDUBKY-KWCKHUKPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@H](C(=O)[C@H]1OC(=O)c1ccccc1)[C@H]3O)(C)C)(C)O NPC106912 C26H42O4 418.31 -4.6889 3.88 7.647 4 1 55.76 14 3 30 2 InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3/t23-,24-,26+/m1/s1 UAFRNLHPKTXIOW-MZKUHISZSA-N CCCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(O1)CCC1(O2)C=CC(=O)C=C1 NPC106914 C16H16O3 256.11 -0.7087 2.89 3.045 0 2 49.69 4 3 19 0 InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1 GDHZZZRERDPSTA-HNNXBMFYSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(C)c(cc2)O NPC106920 C22H26O7 402.17 -0.5554 3.11 2.49 2 1 83.45 13 3 29 0 InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)8-16-15(12-29-22(16)24)7-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1 DRHBSAJKORZXET-JKSUJKDBSA-N COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1OC)OC NPC106937 C12H17N2O4P 284.09 -0.3315 2.01 -0.053 5 3 95.6 9 2 19 0 InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17) QVDSEJDULKLHCG-UHFFFAOYSA-N CN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C NPC106944 C31H44O15 656.27 -6.8729 3.22 0.59 11 11 259.45 25 4 46 3 InChI=1S/C31H44O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,17,22-42H,1-5,8,13-14H2/t17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+/m0/s1 GPTLRCCVBQZPIL-BTNSERKDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCC[C@@H](CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC106976 C20H20O6 356.13 -0.3973 3 1.833 1 4 107.22 9 3 26 0 InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1 SFQIGPZCFNTPOD-KRWDZBQOSA-N CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC106985 C21H22O4 338.15 0.3432 3.33 4.445 1 1 55.76 8 3 25 0 InChI=1S/C21H22O4/c1-21(2)13-12-17-19(24-3)11-9-16(20(17)25-21)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,22H,12-13H2,1-3H3/b10-6+ WFYQZYWGEYJLJY-UXBLZVDNSA-N COc1ccc(c2c1CCC(O2)(C)C)C(=O)/C=C/c1ccc(cc1)O NPC106990 C15H27N 221.21 2.0649 3 4.124 1 1 26.02 6 1 16 0 InChI=1S/C15H27N/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14H,5,7-8,10-11,16H2,1-4H3/b12-6-,13-9-/t14-/m1/s1 FMELZXAKSAUHLF-IDYIYGFPSA-N C/C/1=C/CC/C(=CC[C@@H](CC1)C(N)(C)C)/C NPC107009 C22H20O13 492.09 -4.2023 2.45 -1.725 9 9 242.51 13 4 35 1 InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 DGQLVPJVXFOQEV-NGOCYOHBSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O NPC107039 C30H48O2 440.37 3.199 4.54 11.568 2 1 37.3 12 4 32 1 InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1 RPPYCVULPFKBOG-CSHKLQQTSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(=C)C NPC107059 C27H46O2 402.35 0.7885 4.21 8.222 2 2 40.46 12 4 29 1 InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 IOWMKBFJCNLRTC-XWXSNNQWSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)O)C)C)C1)C NPC107077 C47H69N9O9 903.52 -3.8499 4.65 4.305 18 7 259.9 21 6 65 2 InChI=1S/C47H69N9O9/c1-25(2)21-32-40(58)53-39(28(7)57)47(65)56-20-12-17-37(56)44(62)51-34(22-26(3)4)45(63)54-18-10-15-35(54)42(60)50-33(23-29-24-48-31-14-9-8-13-30(29)31)41(59)52-38(27(5)6)46(64)55-19-11-16-36(55)43(61)49-32/h8-9,13-14,24-28,32-39,48,57H,10-12,15-23H2,1-7H3,(H,49,61)(H,50,60)(H,51,62)(H,52,59)(H,53,58)/t28-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1 HOQHZAISJNVLMZ-OFNUPPCRSA-N CC(C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H]2N(C(=O)[C@@H](N=C([C@H]3N(C(=O)[C@@H](N=C1O)[C@H](O)C)CCC3)O)CC(C)C)CCC2)Cc1c[nH]c2c1cccc2)C(C)C)C NPC107091 C7H14O6 194.08 -2.6557 1.57 -1.797 6 5 110.38 7 1 13 0 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1 DSCFFEYYQKSRSV-KLJZZCKASA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O NPC107101 C9H10O2 150.07 0.5608 2.23 3.107 1 0 26.3 4 1 11 0 InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 CDJJKTLOZJAGIZ-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1)C NPC107109 C16H12O6 300.06 -1.3183 2.56 0.438 2 3 104.06 6 3 22 0 InChI=1S/C16H12O6/c1-6-3-8-12(16(21)13(6)18)15(20)11-9(14(8)19)4-7(22-2)5-10(11)17/h3-5,17-18,21H,1-2H3 IOPGGNYCFGEWPF-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O NPC107120 C26H30O10 502.18 -1.2929 3.22 1.475 6 3 133.14 12 5 36 0 InChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3/t16-,17-,18+,21+,24-,25+,26-/m0/s1 RILIBNNLUUUUJS-ZVTAQKPHSA-N OC[C@H]1O[C@H]2Oc3c4[C@@H](O[C@@H]2[C@H]([C@@H]1O)OC(=O)C)C[C@H](Oc4c(c(c3C)O)C)c1ccc(cc1)OC NPC107123 C15H11NO6 301.06 -0.7303 2.34 0.988 4 2 105.95 6 3 22 0 InChI=1S/C15H11NO6/c1-6-3-9-7(5-16-6)13(18)11-10(22-9)4-8(17)14(21-2)12(11)15(19)20/h3-5,17H,1-2H3,(H,19,20) YKFKVOZQQDHYCE-UHFFFAOYSA-N COc1c(O)cc2c(c1C(=O)O)c(=O)c1c(o2)cc(nc1)C NPC107130 C16H28O4 284.20 0.329 2.78 3.874 4 0 44.76 13 1 20 0 InChI=1S/C16H28O4/c1-5-8-9-10-16(7-3)12-13(6-2)14(19-20-16)11-15(17)18-4/h12,14H,5-11H2,1-4H3/t14-,16+/m1/s1 GPYRVTKLZXIKRF-ZBFHGGJFSA-N CCCCC[C@]1(CC)OO[C@@H](C(=C1)CC)CC(=O)OC NPC107135 C6H7NO3S 173.01 -1.2914 1.57 -0.015 4 2 88.77 3 1 11 0 InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) HVBSAKJJOYLTQU-UHFFFAOYSA-N Nc1ccc(cc1)S(=O)(=O)O NPC10716 C31H53N3O9 611.38 0.1024 3.55 3.482 12 0 139.83 19 1 43 1 InChI=1S/C31H53N3O9/c1-15(2)21-30(39)42-23(17(5)6)26(35)32(12)20(11)29(38)41-24(18(7)8)27(36)33(13)22(16(3)4)31(40)43-25(19(9)10)28(37)34(21)14/h15-25H,1-14H3/t20-,21-,22-,23+,24+,25+/m0/s1 IEUFDXNGDNWAKU-MAKNZWJESA-N CC([C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C)C(C)C)C NPC107160 C21H28N7O17P3 743.08 -5.5672 0.8 -5.979 23 9 398.04 22 5 48 3 InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 XJLXINKUBYWONI-NNYOXOHSSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=N)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)[O-])O NPC107161 C17H16O6 316.09 -1.6773 2.67 0.907 0 2 77.38 6 4 23 0 InChI=1S/C17H16O6/c1-20-16-12(19)6-10-11-7-22-13-5-8(18)3-4-9(13)14(11)23-15(10)17(16)21-2/h3-6,11,14,18-19H,7H2,1-2H3/t11-,14-/m0/s1 CHQXHOMGCLNJIG-FZMZJTMJSA-N COc1c2O[C@@H]3[C@H](c2cc(c1OC)O)COc1c3ccc(c1)O NPC107177 C26H30O6 438.20 0.9214 3.66 3.83 1 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1 YLTPWCZXKJSORQ-GYCJOSAFSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CC=C(C)C)c(cc2O)O NPC107188 C45H74O18 902.49 -4.8999 4.43 3.124 18 10 276.14 23 9 63 2 InChI=1S/C45H74O18/c1-19-7-12-45(57-17-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)58-41-38(55)35(52)39(62-42-37(54)34(51)32(49)28(16-47)60-42)29(61-41)18-56-40-36(53)33(50)31(48)27(15-46)59-40/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45-/m1/s1 OFZLLMWQGDKIEL-RQNLUPMPSA-N OC[C@H]1O[C@@H](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@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@H](CO4)C)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC107189 C29H46O5 474.33 -0.4943 4.1 3.209 5 5 101.15 13 5 34 0 InChI=1S/C29H46O5/c1-15(2)21-23(33)24(34)25-28(6)10-9-17-16-7-8-20(32)26(3,4)18(16)13-19(31)22(17)27(28,5)11-12-29(21,25)14-30/h9,15,19-25,30-34H,7-8,10-14H2,1-6H3/t19-,20-,21+,22-,23-,24+,25+,27-,28+,29+/m0/s1 HOBVESLWRRPRSW-NBTAMOQGSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H]([C@H]([C@H]1C(C)C)O)O)(C)CC=C1[C@H]3[C@@H](O)CC2=C1CC[C@@H](C2(C)C)O)C NPC107197 C26H36O14 572.21 -3.1889 2.78 -0.788 12 8 225.06 19 4 40 2 InChI=1S/C26H36O14/c1-26(2)8-7-12-13(40-26)5-3-11(4-6-16(28)29)23(12)39-25-22(35)20(33)18(31)15(38-25)10-36-24-21(34)19(32)17(30)14(9-27)37-24/h3,5,7-8,14-15,17-22,24-25,27,30-35H,4,6,9-10H2,1-2H3,(H,28,29)/t14-,15-,17-,18-,19+,20+,21-,22-,24-,25+/m1/s1 NQAQCZORTDQVFT-LMYULTQQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(CCC(=O)O)ccc4c3C=CC(O4)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC10721 C35H52O7 584.37 -0.3404 4.54 5.75 7 2 110.13 23 4 42 2 InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(37)42-35-30(33(35,6)7)27-19-24(20-36)18-25-26(17-22(4)29(25)38)34(27,40)23(5)31(35)41-32(39)21(3)9-2/h9,17,19,23,25-27,30-31,36,40H,8,10-16,18,20H2,1-7H3/b21-9+/t23-,25-,26-,27+,30-,31-,34+,35-/m1/s1 NFCYJOSYKJZRIJ-UHNTWSMTSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@@H]1[C@H]3C=C(C1=O)C)O NPC107224 C6H11NO3 145.07 -1.8924 1.68 -0.857 4 3 69.56 3 1 10 0 InChI=1S/C6H11NO3/c8-4-1-2-7-5(3-4)6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m0/s1 KRHNXNZBLHHEIU-CRCLSJGQSA-N O[C@H]1CCN[C@H](C1)C(=O)O NPC107240 C24H28O2 348.21 3.302 3.88 8.394 0 2 40.46 12 2 26 1 InChI=1S/C24H28O2/c1-17(2)10-13-21-20(15-12-19-8-6-5-7-9-19)22(14-11-18(3)4)24(26)16-23(21)25/h5-12,15-16,25-26H,13-14H2,1-4H3/b15-12+ OKMVXSASFNVYOK-NTCAYCPXSA-N CC(=CCc1c(O)cc(c(c1/C=C/c1ccccc1)CC=C(C)C)O)C NPC107243 C31H48O5 500.35 2.0029 4.32 5.041 5 2 83.83 16 4 36 1 InChI=1S/C31H48O5/c1-27(2,35)15-9-10-19(26(34)36-8)25-22(32)18-31(7)21-11-12-23-28(3,4)24(33)14-16-29(23,5)20(21)13-17-30(25,31)6/h9,11,15,19-20,22-23,25,32,35H,10,12-14,16-18H2,1-8H3/b15-9+/t19-,20+,22+,23+,25-,29-,30+,31-/m1/s1 KTEXQEFLIOIDKM-GEMWEJHDSA-N COC(=O)[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C/C=C/C(O)(C)C NPC107244 C17H16O6 316.09 0.5648 2.67 1.106 2 1 78.13 8 3 23 0 InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3 UBAMGTKSOKGECF-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(=C)C)O NPC107253 C15H24O4 268.17 -0.4023 2.67 2.155 4 3 77.76 7 2 19 0 InChI=1S/C15H24O4/c1-10(12(16)17)11-5-8-13(2)6-4-7-14(3,18)15(13,19)9-11/h11,18-19H,1,4-9H2,2-3H3,(H,16,17)/t11-,13-,14-,15-/m1/s1 BWSMNSAZRMJSSZ-NMFUWQPSSA-N C=C([C@@H]1CC[C@@]2([C@@](C1)(O)[C@](C)(O)CCC2)C)C(=O)O NPC107258 C20H32O2 304.24 2.477 3.44 7.396 2 1 37.3 9 2 22 1 InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17-,20+/m1/s1 JFQBNOIJWROZGE-HPMXROJMSA-N C/C(=CC(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCCC2(C)C NPC107283 C16H15ClO6 338.06 -0.7037 2.45 0.392 3 1 82.06 7 3 23 0 InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-10(21-2)6-9(19)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3/t7-,16+/m1/s1 SYNGDIBHUPXIQA-QZTNRIJFSA-N COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)O)C NPC107287 C8H9NO2 151.06 0.2616 2.01 1.381 3 0 39.19 4 1 11 0 InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 XBLVHTDFJBKJLG-UHFFFAOYSA-N CCOC(=O)c1cccnc1 NPC10730 C16H15NO4 285.10 -1.496 2.67 3.396 4 3 82.28 6 3 21 0 InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m0/s1 VJLVPUFVTPJHDI-GOEBONIOSA-N COc1ccc(cc1)[C@]1(O)[C@@H](O)C(=Nc2c1cccc2)O NPC10732 C24H28N2O5 424.20 -1.2196 3.33 -0.474 5 0 68.31 5 5 31 0 InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1 POLBLONFVZXVPI-SVFVWZOVSA-N COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN(C)CC2=CCO[C@H]([C@@H]3[C@H]2CC4=O)CC1=O NPC107338 C27H34O11 534.21 -0.5951 3.22 0.909 11 3 165.89 14 5 38 1 InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+/t12-,15-,16-,17-,18-,19-,20-,21-,24-,25-,26-,27+/m1/s1 VKCVPDRXEYKUOZ-ZZWVBLAUSA-N C/C=C(/C(=O)O[C@H]1[C@H]2OC(=O)[C@@H]([C@@H]3[C@@]42CO[C@]([C@@H]4[C@@]2([C@@H]1C(=CC(=O)[C@H]2O)C)C)([C@@H]([C@@H]3C)O)O)OC(=O)C)C NPC10737 C20H22O6 358.14 -1.5041 3 1.561 2 3 88.38 11 3 26 0 InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 KUSXBOZNRPQEON-LNFBDUAVSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O NPC107374 C10H13N5O4 267.10 -2.2791 1.57 -1.809 9 4 139.54 6 3 19 0 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7+,10-/m1/s1 OIRDTQYFTABQOQ-XJCFNFQFSA-N OC[C@H]1O[C@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N NPC107385 C21H30O7 394.20 -2.2445 3 0.303 7 3 105.45 8 3 28 0 InChI=1S/C21H30O7/c1-18(2)7-6-12(22)19-11-5-4-9-10(8-26-3)14(23)20(11)16(9)27-17(19)28-21(20,25)15(24)13(18)19/h9-13,15-17,22,24-25H,4-8H2,1-3H3/t9-,10+,11-,12-,13+,15-,16-,17-,19-,20-,21+/m0/s1 YJQFQYKJRHXIQA-IMUWAXJVSA-N COC[C@@H]1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@H]2O[C@@H]1[C@@]23[C@@H](O)CCC([C@H]2[C@@H]([C@@]4(O)O1)O)(C)C NPC107458 C29H48N2O7 536.35 -3.9796 3.66 7.001 7 3 139.05 28 2 38 2 InChI=1S/C29H48N2O7/c1-21(2)14-12-10-8-6-4-5-7-9-11-13-15-28(34)38-22(3)29(35)26(33)17-25(32)24-19-36-27(31-24)16-23-18-30-20-37-23/h18-22,25-26,29,32-33,35H,4-17H2,1-3H3/t22-,25+,26-,29+/m0/s1 BQNITYRHUGZQQB-VCHQRZIOSA-N CC(CCCCCCCCCCCCC(=O)O[C@H]([C@H]([C@H](C[C@H](c1coc(n1)Cc1cnco1)O)O)O)C)C NPC107476 C20H28O4 332.20 1.4961 3.22 2.311 4 1 59.06 7 3 24 0 InChI=1S/C20H28O4/c1-13(2)6-5-10-20(12-21)15-9-11-19(4)16(23-19)8-7-14(3)17(15)18(22)24-20/h5-6,10,15-17,21H,3,7-9,11-12H2,1-2,4H3/b10-5+/t15-,16-,17-,19-,20-/m0/s1 JYBJATPZXXGWRQ-JFJONPEWSA-N OC[C@]1(/C=C/C=C(C)C)OC(=O)[C@@H]2[C@@H]1CC[C@]1(C)O[C@H]1CCC2=C NPC107478 C17H26O11 406.15 -3.7809 2.12 -2.527 8 7 178.53 17 2 28 1 InChI=1S/C17H26O11/c1-25-8-3-7(4-9(26-2)13(8)21)12(20)10(5-18)27-17-16(24)15(23)14(22)11(6-19)28-17/h3-4,10-12,14-24H,5-6H2,1-2H3/t10-,11+,12-,14+,15-,16+,17+/m0/s1 AAZJIDQNEUWCEO-FOWLYOOKSA-N OC[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC107482 C6H6O3 126.03 -0.7952 1.79 0.422 2 1 50.44 3 1 9 0 InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 NOEGNKMFWQHSLB-UHFFFAOYSA-N OCc1ccc(o1)C=O NPC107493 C28H38O7 486.26 0.181 3.77 1.84 7 4 124.29 11 5 35 0 InChI=1S/C28H38O7/c1-16-14-22(35-23(31)18(16)15-29)26(4,32)28(34)13-12-27(33)20-9-8-17-6-5-7-21(30)25(17,3)19(20)10-11-24(27,28)2/h5,7-8,19-20,22,29,32-34H,6,9-15H2,1-4H3/t19-,20+,22+,24-,25-,26-,27+,28-/m0/s1 NOFNARPLYQSKHE-MEZCUPPISA-N OCC1=C(C)C[C@@H](OC1=O)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)O)(O)C NPC107498 C32H46O8 558.32 0.2923 4.1 2.27 8 2 119.36 21 3 40 0 InChI=1S/C32H46O8/c1-12-23(33)14(3)28-16(5)26(35)17(6)29(39-28)20(9)30-19(8)27(36)21(10)32(37,40-30)22(11)31-18(7)25(34)15(4)24(13-2)38-31/h14,19-22,27,30,36-37H,12-13H2,1-11H3/t14-,19-,20-,21-,22-,27-,30+,32-/m0/s1 KFTURSYHACTBSL-SBRIVKPPSA-N CCC(=O)[C@@H](c1oc([C@@H]([C@@H]2O[C@@](O)([C@H]([C@H]([C@@H]2C)O)C)[C@H](c2oc(CC)c(c(=O)c2C)C)C)C)c(c(=O)c1C)C)C NPC1075 C9H8O4 180.04 -0.7993 2.01 1.141 2 3 77.76 5 1 13 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=Cc1ccc(c(c1)O)O NPC107522 C7H8O2 124.05 -0.2786 2.01 1.622 0 2 40.46 3 1 9 0 InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 ZBCATMYQYDCTIZ-UHFFFAOYSA-N Cc1ccc(c(c1)O)O NPC107536 C55H86O24 1130.55 -3.9256 4.87 2.112 24 13 388.04 38 8 79 3 InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 AXNVHPCVMSNXNP-OXPBSUTMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=CC)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC10754 C26H32O8 472.21 -0.7044 3.44 2.387 3 5 136.68 17 3 34 0 InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23-,25-/m1/s1 YWHHRFNOJTVNBI-LBEFLKDASA-N COc1cc(O)c(c2c1C(=O)[C@@H](O)[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C NPC107540 C10H16O 152.12 0.4255 2.45 2.296 1 1 20.23 4 1 11 0 InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 RXBQNMWIQKOSCS-UHFFFAOYSA-N OCC1=CCC2CC1C2(C)C NPC107551 C16H16O5 288.10 -1.8628 2.67 1.955 0 3 79.15 6 3 21 0 InChI=1S/C16H16O5/c1-20-16-8-15-10(7-13(16)19)3-5-14(21-15)9-2-4-11(17)12(18)6-9/h2,4,6-8,14,17-19H,3,5H2,1H3/t14-/m0/s1 INHFJIACOJCKGT-AWEZNQCLSA-N COc1cc2O[C@@H](CCc2cc1O)c1ccc(c(c1)O)O NPC107571 C20H24O4 328.17 2.3933 3.22 2.798 3 1 59.67 6 3 24 0 InChI=1S/C20H24O4/c1-10(2)14-7-6-13-9-16(24-20(13)22)17(11(3)4)15-8-12(5)19(23-15)18(14)21/h8-9,14,16-18,21H,1,3,6-7H2,2,4-5H3/t14-,16+,17-,18-/m0/s1 FUKVJHCKIJOHPW-RANZSIQMSA-N CC(=C)[C@@H]1[C@@H]2OC(=O)C(=C2)CC[C@H]([C@@H](c2oc1cc2C)O)C(=C)C NPC107572 C20H20O5 340.13 0.063 3.11 2.367 1 3 86.99 8 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 LPEPZZAVFJPLNZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1)O)O)C NPC10758 C15H24O2 236.18 1.3176 2.89 2.485 2 1 37.3 4 1 17 0 InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9+/t11-,14+/m0/s1 SSWUIXHLQYARRL-ULOCGOKBSA-N C[C@H]1CCC(=O)C(=C)CC[C@H](C(/C=C/1)(C)C)O NPC107586 C15H12O5 272.07 -1.8144 2.56 1.108 1 3 86.99 4 3 20 0 InChI=1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2/t13-/m0/s1 LSLXUDALHVEMQB-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1O NPC107588 C11H12O4 208.07 -0.1398 2.23 1.552 2 1 55.76 7 1 15 0 InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4- AUJXJFHANFIVKH-XQRVVYSFSA-N COC(=O)/C=Cc1ccc(c(c1)OC)O NPC107602 C36H38N2O9 642.26 -2.1129 4.21 4.927 4 7 184.79 23 4 47 2 InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45)/b29-17+ VASQGZWVOIBRRE-STBIYBPSSA-N COc1cc(/C=C(c2cc(O)c(cc2CCC(=NCCc2ccc(cc2)O)O)O)/C(=NCCc2ccc(cc2)O)O)cc(c1O)OC NPC107603 C16H24O10 376.14 -3.7604 2.12 -2.266 10 6 158.3 11 4 26 1 InChI=1S/C16H24O10/c1-13-4-15(22)7-2-16(13,14(7,5-18)12(25-13)26-15)24-11-10(21)9(20)8(19)6(3-17)23-11/h6-12,17-22H,2-5H2,1H3/t6-,7-,8-,9+,10-,11+,12-,13+,14+,15-,16+/m1/s1 LTXNSYGCFNCQRW-DKCIEBLWSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(CO)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC107607 C32H44O10 588.29 -0.752 3.88 1.881 10 2 129.98 11 7 42 0 InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1 CTLHRQFAFGUEQH-HAVIGHGVSA-N CO[C@@H]1C[C@@H](C)O[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(C)C(=C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C NPC107619 C8H9NO2 151.06 -0.5071 2.01 1.468 2 3 64.31 4 1 11 0 InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) YBPAYPRLUDCSEY-UHFFFAOYSA-N OC(=N)Cc1ccc(cc1)O NPC107625 C19H24O6 348.16 -2.2034 2.89 2.181 4 1 85.36 4 3 25 0 InChI=1S/C19H24O6/c1-11-5-3-6-12(20)7-4-8-16-18(25-16)14-9-13(23-2)10-15(21)17(14)19(22)24-11/h9-11,16,18,21H,3-8H2,1-2H3/t11-,16+,18+/m0/s1 CIKHROSWJUFMED-LIXBPZJASA-N COc1cc2[C@H]3O[C@@H]3CCCC(=O)CCC[C@@H](OC(=O)c2c(c1)O)C NPC107627 C30H20O12 572.10 -4.7951 3.44 1.627 3 8 214.44 11 6 42 1 InChI=1S/C30H20O12/c31-13-4-1-11(2-5-13)28-24(25(38)21-17(35)8-14(32)9-20(21)41-28)22-18(36)10-19(37)23-26(39)27(40)29(42-30(22)23)12-3-6-15(33)16(34)7-12/h1-10,24,28,31-37,40H/t24-,28+/m1/s1 DNHKAECUBJUWGK-YWEHKCAJSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O)O NPC107636 C16H14O8 334.07 -1.8863 2.34 0.813 3 4 133.52 11 2 24 0 InChI=1S/C16H14O8/c1-23-15(21)7-10-12(19)5-9(17)6-14(10)24-16(22)8-2-3-11(18)13(20)4-8/h2-6,17-20H,7H2,1H3 LFLJQGHNYLKTBB-UHFFFAOYSA-N COC(=O)Cc1c(cc(cc1O)O)OC(=O)c1ccc(c(c1)O)O NPC10764 C30H26O10 546.15 -1.642 3.66 3.73 2 8 195.98 17 4 40 1 InChI=1S/C30H26O10/c1-11-9-19(35)25(29(39)23-13(3)15(31)5-7-17(23)33)27(37)21(11)22-12(2)10-20(36)26(28(22)38)30(40)24-14(4)16(32)6-8-18(24)34/h5-10,31-38H,1-4H3 QNGZXAWVLALWLX-UHFFFAOYSA-N Cc1cc(O)c(c(c1c1c(C)cc(c(c1O)C(=O)c1c(O)ccc(c1C)O)O)O)C(=O)c1c(O)ccc(c1C)O NPC107645 C4H9NO4 135.05 -2.172 1.35 -4.978 5 4 103.78 7 0 9 0 InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) ZRPDXDBGEYHEBJ-UHFFFAOYSA-N OCC(C(=O)O)(CO)N NPC107646 C28H36O7 484.25 0.8527 3.77 3.948 6 0 95.34 9 6 35 0 InChI=1S/C28H36O7/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/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 ROWFSYNHZPRCKO-BHAPSIHVSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C NPC107654 C29H42O5 470.30 2.6973 4.1 6.537 5 2 75.99 10 1 34 1 InChI=1S/C29H42O5/c1-6-7-17-25-18-9-8-10-19-26(33-5)29(32)28(31)24(4)16-12-15-22(2)13-11-14-23(3)20-21-27(30)34-25/h7-14,16-17,19-22,24-26,28-29,31-32H,6,15,18H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,23-14+/t22-,24-,25-,26-,28-,29+/m0/s1 YHRYKMQBQALRPC-NBRNKRCBSA-N CC/C=C/[C@H]1C/C=C/C=C[C@H](OC)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@H](/C=C/C=C(/C=C/C(=O)O1)C)C NPC107668 C20H30O3 318.22 1.8897 3.33 3.575 3 1 46.53 7 2 23 0 InChI=1S/C20H30O3/c1-14-7-5-8-15(2)18-13-23-19(21)17(16(18)11-10-14)9-6-12-20(3,4)22/h6-7,12,16-18,22H,2,5,8-11,13H2,1,3-4H3/b12-6+,14-7+/t16-,17+,18+/m1/s1 ZZTRCQYPYKJCGX-KFPUUFLVSA-N C/C/1=CCCC(=C)[C@H]2[C@H](CC1)[C@H](C/C=C/C(O)(C)C)C(=O)OC2 NPC107672 C13H10O5 246.05 -2.105 2.34 1.417 1 4 97.99 6 2 18 0 InChI=1S/C13H10O5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15)13(18)11(16)6-8/h1-6,14-16,18H BGRHXPHEMQYXJP-UHFFFAOYSA-N Oc1cccc(c1)C(=O)c1cc(O)c(c(c1)O)O NPC107674 C31H48O4 484.36 2.6759 4.43 6.703 4 1 63.6 16 4 35 1 InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26+,29-,30-,31+/m1/s1 QIMIUNGNQNMMLJ-XUSZUQHOSA-N COC(=O)[C@@H](CC(=O)C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C NPC107690 C30H44O7 516.31 0.5374 3.99 1.208 7 3 128.97 16 4 37 0 InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-21,32-33H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19+,20+,21+,28+,29-,30+/m1/s1 MFIBBDYLQUDECT-JJHCDENKSA-N O=C(CC(C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)C[C@H](O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C NPC107703 C6H8O3 128.05 -0.6263 1.79 1.03 3 1 46.53 3 1 9 0 InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 INAXVXBDKKUCGI-UHFFFAOYSA-N CC1OC(=C(C1=O)O)C NPC107704 C31H50O 438.39 3.2027 4.76 11.758 1 0 17.07 12 5 32 1 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 NPC107717 C35H64O7 596.47 -8.338 4.54 8.873 7 4 116.45 32 2 42 2 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30?,31?,32?,33?,34?/m0/s1 YPSCFXUHUJPNHJ-HSHIBWKVSA-N CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC107739 C29H28O9 520.17 -1.9571 3.66 4.969 4 1 101.91 12 6 38 0 InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1 LRAANIDQMLMHFL-IDAMAFBJSA-N COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(OC)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2 NPC107783 C20H30O2 302.22 2.5996 3.44 3.42 2 0 29.6 5 3 22 0 InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,15-16,18H,1,6-7,9-12H2,2-5H3/b14-8+/t15-,16+,18+,19-,20+/m1/s1 BGCBFCPMURPDPJ-DKMZEYLLSA-N C/C/1=CC[C@@]2(C)C(=O)C[C@@H]([C@@H]2CC[C@]2([C@H](CC1)O2)C)C(=C)C NPC107787 C20H24O5 344.16 2.2532 3.11 1.627 5 0 69.67 8 3 25 0 InChI=1S/C20H24O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,12,14,16-18H,8H2,1-5H3/b9-6+/t12-,14-,16-,17+,18+/m0/s1 KRHKMQZMQZFVBI-HKSHSXCXSA-N C/C=C(/C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C)C NPC107806 C34H48O11 632.32 0.7767 3.99 5.027 11 0 144.03 23 4 45 3 InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1 JTNPKPFJZRMAJE-FKSBINAYSA-N CC[C@@H](C(=O)O[C@H](C1=CC(=O)OC1)C[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]12CO1)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C NPC10781 C9H11NO2 165.08 -1.0844 2.12 0.441 3 2 63.32 5 1 12 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 N[C@H](C(=O)O)Cc1ccccc1 NPC107828 C30H37NO7 523.26 0.1864 3.88 2.903 8 3 122.16 15 5 38 0 InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22-,24-,25-,26-,29+,30-/m1/s1 KESIQXYRXFIECZ-JGLDMBJASA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@@H]3[C@@H](C(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)C)O)C NPC107836 C26H21N3O7 487.14 -3.3116 3.22 2.422 10 6 160.53 7 7 36 1 InChI=1S/C26H21N3O7/c30-9-14-21(31)22(32)23(33)26(36-14)29-13-8-4-2-6-11(13)16-18-17(24(34)28-25(18)35)15-10-5-1-3-7-12(10)27-19(15)20(16)29/h1-8,14,21-23,26-27,30-33H,9H2,(H,28,34,35)/t14-,21-,22+,23-,26-/m1/s1 FAKJOUAYZNXZGV-QCUUGYDUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1c2c(c3c1cccc3)c1C(=O)N=C(c1c1c2[nH]c2c1cccc2)O NPC107846 C13H8O2 196.05 -0.0911 2.67 4.698 1 0 26.3 0 3 15 0 InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H TVKNXKLYVUVOCV-UHFFFAOYSA-N O=c1oc2ccccc2c2c1cccc2 NPC107848 C8H12O4 172.07 -1.6397 1.9 -0.739 4 3 77.76 5 1 12 0 InChI=1S/C8H12O4/c9-4-3-8(12)5-6(10)1-2-7(8)11/h1-2,6,9-10,12H,3-5H2/t6-,8-/m0/s1 ZNHAIJGMZCDGLQ-XPUUQOCRSA-N OCC[C@]1(O)C[C@@H](O)C=CC1=O NPC107849 C10H14Br2Cl2 361.88 4.9561 2.12 4.106 0 0 0 11 0 14 0 InChI=1S/C10H14Br2Cl2/c1-7(2)9(12)4-5-10(14,6-11)8(3)13/h3-6H2,1-2H3/t10-/m1/s1 QOZBNRJYHFRDPQ-SNVBAGLBSA-N BrC[C@@](C(=C)Cl)(CCC(=C(C)C)Br)Cl NPC107862 C42H32O9 680.20 -4.2826 5.09 6.19 0 8 171.07 12 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1 MBGBQHRAJPLAPN-DMGQSWNOSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@H]1[C@@H](c1ccc(cc1)O)[C@@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1cc(O)cc(c1)O)O NPC107877 C6H6O4 142.03 0.2426 1.68 -0.144 4 2 74.6 5 0 10 0 InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+ TXXHDPDFNKHHGW-ZPUQHVIOSA-N OC(=O)/C=C/C=C/C(=O)O NPC107914 C12H22O11 342.12 -4.2603 1.57 -3.234 11 8 189.53 12 2 23 2 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 HDTRYLNUVZCQOY-LIZSDCNHSA-N OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC107919 C20H34O4 338.25 -1.7346 3.22 3.315 4 4 80.92 8 4 24 0 InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 NOFOAYPPHIUXJR-APNQCZIXSA-N OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O NPC107938 C50H71N7O14 993.51 -4.3346 4.65 4.705 19 9 327.86 33 4 71 3 InChI=1S/C50H71N7O14/c1-8-9-10-11-39(60)51-34(21-23-41(62)63)44(64)55-43-29(6)71-50(70)42(28(4)5)54-46(66)37(26-31-14-18-33(59)19-15-31)56(7)49(69)38(24-27(2)3)57-40(61)22-20-35(48(57)68)52-45(65)36(53-47(43)67)25-30-12-16-32(58)17-13-30/h12-19,27-29,34-38,40,42-43,58-59,61H,8-11,20-26H2,1-7H3,(H,51,60)(H,52,65)(H,53,67)(H,54,66)(H,55,64)(H,62,63)/t29-,34+,35+,36+,37+,38+,40-,42+,43+/m1/s1 ACMHKGWLZHYQFH-YEZRCUTOSA-N CCCCCC(=N[C@H](C(=N[C@H]1[C@@H](C)OC(=O)[C@@H](N=C(O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@@H](N2C(=O)[C@@H](N=C([C@@H](N=C1O)Cc1ccc(cc1)O)O)CC[C@H]2O)CC(C)C)C(C)C)O)CCC(=O)O)O NPC107962 C45H74O18 902.49 -4.8999 4.43 2.695 18 10 276.14 23 9 63 2 InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1 JNTJNUDLVQQYGM-VFWCLKQGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O NPC107963 C20H34O3 322.25 0.5656 3.33 5.211 3 1 38.69 5 4 23 1 InChI=1S/C20H34O3/c1-14-6-7-15-17(2,3)8-5-9-18(15,4)20(14)11-10-19(23-20)12-16(21)22-13-19/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+,18+,19+,20-/m1/s1 VOHURPICLQUNQE-XSBFNCLBSA-N O[C@H]1OC[C@@]2(C1)CC[C@@]1(O2)[C@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC107966 C48H76O18 940.50 -2.4045 4.76 5.393 18 9 280.82 28 8 66 4 InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)29(51)24(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)30(52)25(21-50)61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25-,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,39+,40-,41+,45-,46+,47+,48-/m0/s1 WJHDDPVZYYTSCO-PKVDZRLXSA-N OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)OC NPC107986 C35H64O7 596.47 -8.338 4.54 8.451 7 4 116.45 32 2 42 2 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-10-9-11-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 WRQFJAQUJPZSCT-CGWDHHCXSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC107987 C21H18O16S 558.03 -4.4986 1.9 -2.178 10 8 275.42 14 4 38 1 InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1 ZRZNGKWFMIBYEF-DLSLMLROSA-N OC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O NPC108011 C16H18BrN5O 375.07 -0.3366 2.45 2.8 4 4 99.95 9 3 23 0 InChI=1S/C16H18BrN5O/c17-10-4-5-11-12-6-8-20-13(3-1-2-7-21-16(18)19)15(12)22(23)14(11)9-10/h4-6,8-9,23H,1-3,7H2,(H4,18,19,21) IWEPNARAXMZDRC-UHFFFAOYSA-N NC(=N)NCCCCc1nccc2c1n(O)c1c2ccc(c1)Br NPC108014 C19H28O7 368.18 -0.5049 2.78 2.256 7 0 94.73 11 3 26 0 InChI=1S/C19H28O7/c1-10(2)15-13(23-11(3)21)8-19(9-20)14(25-19)6-7-18(5)17(26-18)16(15)24-12(4)22/h9-10,13-17H,6-8H2,1-5H3/t13-,14-,15+,16+,17+,18-,19-/m1/s1 FZHYVARJPXGTKX-HQPSDWMKSA-N O=C[C@@]12C[C@@H](OC(=O)C)[C@H](C(C)C)[C@H](OC(=O)C)[C@H]3[C@](CC[C@H]2O1)(C)O3 NPC108026 C28H36O4 436.26 3.8766 4.1 9.253 4 0 44.76 17 2 32 2 InChI=1S/C28H36O4/c1-20(16-18-25-23(4)26(29)27(30-5)28(31-6)32-25)11-10-12-21(2)19-22(3)15-17-24-13-8-7-9-14-24/h7-9,12-16H,10-11,17-19H2,1-6H3/b20-16+,21-12-,22-15+ YVIWNCQQXZJAHK-DXYHPHEZSA-N COc1oc(C/C=C(/CC/C=C(C/C(=C/Cc2ccccc2)/C)/C)C)c(c(=O)c1OC)C NPC108045 C22H32O4 360.23 2.9004 3.44 3.464 4 0 55.9 8 3 26 0 InChI=1S/C22H32O4/c1-13(2)19-16-8-10-22(6)20(26-22)18(25-15(4)23)11-14(3)7-9-21(16,5)12-17(19)24/h7,16,18,20H,8-12H2,1-6H3/b14-7+/t16-,18+,20+,21-,22+/m1/s1 BBQSAOCTCFTPCK-STWNPLFQSA-N CC(=O)O[C@H]1C/C(=C/C[C@]2([C@H](CC[C@]3([C@H]1O3)C)C(=C(C)C)C(=O)C2)C)/C NPC10807 C22H22O10 446.12 -3.7117 2.78 0.011 6 6 166.14 11 4 32 1 InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3 ABRULANJVVJLFI-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC108072 C44H68O18 884.44 -4.7509 4.32 0.169 18 9 272.98 20 9 62 2 InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44+/m0/s1 CIJLYOWWFYEYAN-GJQMHBBFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(=C)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC108078 C24H34O5 402.24 0.39 3.55 3.289 5 3 94.83 10 4 29 0 InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-10,13,16-20,22,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 QKYFOPPSEWXMGR-DFQOQHGMSA-N OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)CC2=CC(=O)C=C[C@]12C)C NPC108113 C11H10O4 206.06 -0.3427 2.23 0.529 1 2 66.76 4 2 15 0 InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3 HMAUJNAGOIPKDG-UHFFFAOYSA-N Cc1oc2cc(O)c(c(c2c(=O)c1)O)C NPC108129 C19H26O3 302.19 0.0483 3.22 3.934 2 2 57.53 7 3 22 0 InChI=1S/C19H26O3/c1-11(2)12-8-13-14(9-15(12)20)19(22)7-5-6-18(3,4)17(19)10-16(13)21/h8-9,11,17,20,22H,5-7,10H2,1-4H3/t17-,19-/m0/s1 DVAGATJJKFDUDE-HKUYNNGSSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)O NPC108131 C30H48O3 456.36 2.4303 4.43 10.021 3 1 54.37 10 5 33 1 InChI=1S/C30H48O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-22,24H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,24+,27+,28-,29+,30+/m0/s1 GUUIRVFLILUCRL-PLUXSBPDSA-N OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C NPC108141 C19H32O7 372.21 -0.8769 2.78 1.211 7 4 116.45 14 2 26 0 InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m0/s1 NYLNHNDMNOPWAZ-CODAKJSOSA-N OC[C@H]1O[C@@H](O[C@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC108164 C22H32O3 344.24 0.2272 3.55 5.684 2 1 38.69 8 4 25 1 InChI=1S/C22H32O3/c1-5-24-20-22-10-6-9-21(4,13-25-20)19(22)8-7-15-11-16(14(2)3)18(23)12-17(15)22/h11-12,14,19-20,23H,5-10,13H2,1-4H3/t19-,20+,21+,22-/m0/s1 KZYXNKRMNALLBY-CBPXPLCBSA-N CCO[C@@H]1OC[C@@]2([C@H]3[C@]1(CCC2)c1cc(O)c(cc1CC3)C(C)C)C NPC108191 C37H40O9 628.27 0.9136 4.54 4.598 7 2 120.75 15 7 46 0 InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 DSDNAKHZNJAGHN-MXTYGGKSSA-N COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 NPC108195 C17H26O 246.20 0.1624 3.22 6.233 1 1 20.23 11 0 18 1 InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h8-9,18H,2-7,10,15-17H2,1H3/b9-8- TXNKJZICGHLGKD-HJWRWDBZSA-N CCCCCCC/C=CCC#CC#CCCCO NPC108198 C16H16O4 272.10 -0.8994 2.78 2.252 0 2 58.92 6 3 20 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 NPC1082 C24H38O4 390.28 -1.7828 3.66 9.042 4 0 52.6 20 1 28 2 InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+ BJQHLKABXJIVAM-BGYRXZFFSA-N CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@H](CCCC)CC)CC NPC108202 C19H18O8 374.10 -1.6176 2.67 0.21 3 3 114.68 8 4 27 0 InChI=1S/C19H18O8/c1-8-11(24-2)7-12-13(14(8)21)16(22)19(23)9-5-4-6-10(20)15(9)27-18(25-3)17(19)26-12/h4-7,17-18,20-21,23H,1-3H3/t17-,18+,19-/m0/s1 UPWSFMIXMFRGQP-OTWHNJEPSA-N CO[C@@H]1Oc2c(O)cccc2[C@]2([C@H]1Oc1cc(OC)c(c(c1C2=O)O)C)O NPC108218 C8H10O 122.07 -0.1931 2.23 3.189 1 1 20.23 3 1 9 0 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 WRMNZCZEMHIOCP-UHFFFAOYSA-N OCCc1ccccc1 NPC108227 C43H70O15 826.47 -2.9883 4.54 3.637 15 8 234.29 25 8 58 2 InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1 AYWNHWGQTMCQIV-PENCHUSISA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC10823 C30H44O10 564.29 -2.1444 3.66 1.231 10 4 151.98 12 6 40 0 InChI=1S/C30H44O10/c1-16-23(33)24(34)25(37-3)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,23-,24-,25-,26-,27-,28+,29+,30+/m1/s1 ZEAWEMXGXZEQGD-FJRLSXEUSA-N 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]1O)O)C NPC108238 C8H14O4 174.09 0.5928 1.9 0.778 4 0 52.6 9 0 12 0 InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 DKMROQRQHGEIOW-UHFFFAOYSA-N CCOC(=O)CCC(=O)OCC NPC108276 C34H47NO11 645.31 -2.8287 3.88 -0.164 12 3 153.45 20 7 46 2 InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 XFSBVAOIAHNAPC-XTHSEXKGSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC NPC108278 C17H14Cl2O5 368.02 2.4238 2.56 3.86 1 0 53.99 8 3 24 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 NPC108286 C32H46O7 542.32 -0.3993 4.21 6.911 7 2 102.29 16 4 39 1 InChI=1S/C32H46O7/c1-7-11-26(34)39-32(6)15-14-25(38-27(35)16-21-12-9-8-10-13-21)31(5,36)18-24-28-20(4)23(33)17-22(19(2)3)29(28)30(32)37-24/h8-10,12-13,19,22-25,28-30,33,36H,4,7,11,14-18H2,1-3,5-6H3/t22-,23+,24-,25+,28-,29-,30-,31+,32-/m1/s1 UXUNWUQJDAMGSF-UQGNJVPNSA-N CCCC(=O)O[C@]1(C)CC[C@H](OC(=O)Cc2ccccc2)[C@@](C[C@H]2O[C@@H]1[C@@H]1[C@H](C[C@@H](C(=C)[C@H]21)O)C(C)C)(C)O NPC108288 C10H6O3 174.03 -0.7335 2.23 0.575 2 1 54.37 1 2 13 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 O=C1C=CC(=O)c2c1c(O)ccc2 NPC1083 C37H68O7 624.50 -8.914 4.76 9.589 7 4 116.45 34 2 44 2 InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33+,34-,35+,36-/m0/s1 ALYPJDVVTYTPDW-GZFUHEFUSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC108339 C15H16N2O 240.13 -0.2755 2.78 5.846 3 2 44.62 6 2 18 1 InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18) KATOLVAXCGIBLO-UHFFFAOYSA-N OC(=NCc1ccccc1)NCc1ccccc1 NPC108342 C18H11NO4 305.07 -0.6183 2.89 2.198 2 0 57.65 2 5 23 0 InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)15-14-9(4-5-19-16(14)17(11)20)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3 BHFUORVSBHCRKK-UHFFFAOYSA-N COc1ccc2c(c1)c1c3OCOc3cc3c1c(C2=O)ncc3 NPC108368 C31H44O4 480.32 4.0433 4.43 6.724 4 1 63.6 15 3 35 1 InChI=1S/C31H44O4/c1-20(12-10-14-22(3)28(34)35-8)11-9-13-21(2)27-23(32)19-25-30(6)18-16-26(33)29(4,5)24(30)15-17-31(25,27)7/h9-14,24-26,33H,15-19H2,1-8H3/b12-10+,13-9+,20-11+,22-14+,27-21+/t24-,25-,26-,30-,31-/m0/s1 YEBUSFMLGJIWGK-JKXIPPLWSA-N COC(=O)/C(=C/C=C/C(=C/C=C/C(=C/1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)/C)/C)/C NPC108371 C30H46O7 518.32 1.1134 3.99 4.836 7 4 124.29 14 5 37 0 InChI=1S/C30H46O7/c1-15(2)16-12-20(32)30(25(35)36)11-10-27(5)17(23(16)30)13-18(31)24-28(27,6)9-8-19-26(3,4)37-21(14-22(33)34)29(19,24)7/h16-21,23-24,31-32H,1,8-14H2,2-7H3,(H,33,34)(H,35,36)/t16-,17+,18+,19-,20-,21+,23+,24-,27+,28+,29+,30+/m0/s1 XRAJVAYLWORHEJ-MBIYFUKESA-N OC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@H]1[C@H](O)C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](C[C@@H]1O)C(=C)C)C(=O)O)(C)C NPC108375 C4H4S 84.00 0.5906 1.79 2.119 0 0 28.24 0 1 5 0 InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H YTPLMLYBLZKORZ-UHFFFAOYSA-N c1cccs1 NPC108406 C16H12O6 300.06 -1.9363 2.56 1.552 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3 RRRSSAVLTCVNIQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O NPC10842 C29H36O7 496.25 0.4272 3.88 6.682 5 4 132.13 11 5 36 1 InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25-,26-,27+,28-,29+/m1/s1 IGEUWSSSLAVCIX-GPQUBRLFSA-N O=C1C=C2[C@@](c3c1c(C(=O)O)c(O)c(c3)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)O)C)C NPC108433 C19H16O6 340.09 -1.06 2.89 1.58 2 1 77.52 5 5 25 0 InChI=1S/C19H16O6/c1-19(8-23-19)14-6-10-12(24-14)7-13(22-2)15-16(21)9-4-3-5-11(20)17(9)25-18(10)15/h3-5,7,14,20H,6,8H2,1-2H3/t14-,19-/m1/s1 BBNDPXOGORGETN-AUUYWEPGSA-N COc1cc2O[C@H](Cc2c2c1c(=O)c1c(o2)c(O)ccc1)[C@@]1(C)CO1 NPC108434 C34H36N2O6 568.26 -1.921 4.32 4.527 2 5 112.44 13 6 42 0 InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28-/m0/s1 DUBVXSGAOWUPMY-NSOVKSMOSA-N COc1cc2CCN[C@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]1NCCc2c1cc(O)c(c2)OC NPC108441 C10H20O2 172.15 0.5444 2.34 1.577 2 2 40.46 6 1 12 0 InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+ RBNWAMSGVWEHFP-WAAGHKOSSA-N C[C@]1(O)CC[C@H](CC1)C(O)(C)C NPC108455 C13H16O10 332.07 -3.5251 1.79 -1.304 7 7 177.14 11 2 23 1 InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 GDVRUDXLQBVIKP-HQHREHCSSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC108456 C20H20O7 372.12 -0.7627 2.89 1.739 2 2 102.29 10 3 27 0 InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3/t16-/m0/s1 IGCZWOGVHOOOEO-INIZCTEOSA-N COc1cc(ccc1OC(=O)C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC108469 C16H25NO3 279.18 -0.8322 2.78 2.955 2 3 73.58 8 2 20 0 InChI=1S/C16H25NO3/c1-9-7-10(2)13(11(3)16(4,20)8-9)14-12(18)5-6-17-15(14)19/h5-6,9-11,13,20H,7-8H2,1-4H3,(H2,17,18,19)/t9-,10+,11+,13-,16+/m1/s1 QLTWQIOYJXJUJH-WFEKMPBRSA-N C[C@@H]1C[C@H](C)[C@H]([C@@H]([C@@](C1)(C)O)C)c1c(O)ccnc1O NPC108475 C20H26O6 362.17 1.193 3 1.064 6 1 89.9 8 3 26 0 InChI=1S/C20H26O6/c1-11(2)9-16(22)25-10-13-5-6-14-12(3)18(23)26-17(14)19(4)15(21)7-8-20(13,19)24/h9,13-14,17,24H,3,5-8,10H2,1-2,4H3/t13-,14+,17-,19+,20-/m1/s1 TYAWIPYSWAZYAE-DZDZPLTMSA-N CC(=CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CCC3=O)C)OC(=O)C2=C)C NPC108476 C32H52O2 468.40 3.3907 4.76 12.286 2 0 26.3 11 5 34 1 InChI=1S/C32H52O2/c1-21(33)34-26-13-11-23-22(28(26,4)5)10-12-24-30(23,7)17-19-32(9)25-20-27(2,3)14-15-29(25,6)16-18-31(24,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25-,26+,29-,30+,31-,32+/m1/s1 CQQNBMVDVWGBMD-JZWVFCOJSA-N CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C NPC108487 C43H49NO16 835.31 -5.3658 4.32 -0.424 16 5 256.9 17 8 60 1 InChI=1S/C43H49NO16/c1-18-26(45)8-10-32(55-18)58-29-9-11-33(56-20(29)3)60-41(5)16-31(48)43(53)35-24(12-13-42(43,52)17-41)37(50)34-23(38(35)51)7-6-22(36(34)49)30-15-28(47)39(21(4)54-30)59-40-25(44)14-27(46)19(2)57-40/h6-8,10,12-14,18-21,28-30,32-33,39-40,47,49,52-53H,9,11,15-17,44H2,1-5H3/t18-,19-,20-,21+,28+,29-,30+,32-,33-,39+,40-,41-,42-,43-/m0/s1 RECUFBMPGRDCCA-AAHBEHQBSA-N C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C=CC(=O)[C@@H](O1)C)O[C@@]1(C)CC(=O)[C@]2([C@](C1)(O)C=CC1=C2C(=O)c2c(C1=O)c(O)c(cc2)[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@@H](C)C(=O)C=C1N)O NPC108494 C15H26O 222.20 3.7014 3 4.29 1 1 20.23 12 0 16 0 InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11- FQTLCLSUCSAZDY-KAMYIIQDSA-N C=CC(CC/C=C(CCC=C(C)C)/C)(O)C NPC108497 C16H22O3 262.16 1.5584 2.89 2.722 1 3 60.69 11 1 19 0 InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3/b8-7- NJQQRKVXFYIZIH-FPLPWBNLSA-N CC(=CCc1cc(O)cc(c1O)/C=CC(O)(C)C)C NPC108532 C26H30O6 438.20 1.6929 3.66 5.684 6 2 100.9 15 2 32 1 InChI=1S/C26H30O6/c1-17(2)11-13-20-22(28)25(32-5,16-15-18(3)4)24(30)26(31,23(20)29)21(27)14-12-19-9-7-6-8-10-19/h6-12,14-15,28,31H,13,16H2,1-5H3/b14-12+/t25-,26+/m0/s1 YUMQTFFNTQBOGJ-GZCDYTBJSA-N CO[C@@]1(CC=C(C)C)C(=C(CC=C(C)C)C(=O)[C@](C1=O)(O)C(=O)/C=C/c1ccccc1)O NPC108545 C21H28O4 344.20 2.711 3.33 4.41 1 0 44.76 15 1 25 0 InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-12,14-15H,6,9,13H2,1-5H3/b10-7+,17-11+ YXLSEBZIZVYKKV-NRHDHWSESA-N O=C/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CCC=C(C)C)C NPC108553 C20H18O9 402.10 -1.7113 2.67 1.825 7 5 161.59 14 2 29 0 InChI=1S/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/b10-5+/t17-,20-/m1/s1 BNBCNSZOUCPLOA-HHSWOIGYSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O NPC108581 C19H22O7 362.14 -0.5316 2.78 -0.898 7 2 105.59 7 5 26 0 InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1 DGNOPGIIPQKNHD-RSKPZANQSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@@H]3O[C@@H]3[C@@H]([C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C)O NPC108606 C9H13NO 151.10 -1.2597 2.23 2.13 2 2 46.25 5 1 11 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 NPC10864 C22H30O6 390.20 -0.6102 3.22 0.205 6 2 100.9 8 4 28 0 InChI=1S/C22H30O6/c1-10-12-6-14(28-11(2)23)18-21(5)16(26)7-15(25)20(3,4)17(21)13(24)9-22(18,8-12)19(10)27/h12,14-18,25-26H,1,6-9H2,2-5H3/t12-,14+,15+,16+,17-,18+,21-,22+/m1/s1 UFWYTVLJOKWANO-FGOBMTOGSA-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)C3)(C)C)O)C(=O)C2=C NPC108659 C25H34O10 494.22 -4.8884 3.11 1.849 7 8 180.3 19 3 35 2 InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-14-1-6-16(27)7-2-14)12-17(28)8-3-15-5-10-19(29)20(30)11-15/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21-,22-,23+,24-,25-/m1/s1 PQPQHRILMGMCBX-ULBMCJIESA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC108674 C22H24O9 432.14 -2.9121 2.89 1.206 5 4 127.07 9 5 31 0 InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 PVEMGMOWXQUWRD-NJAOXFEXSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC108682 C29H38O9 530.25 -0.1009 3.66 0.879 9 2 124.05 7 5 38 0 InChI=1S/C29H38O9/c1-18-9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24-29(17-36-29)27(22,3)28(16-35-26(33)12-18)10-8-20(15-30)13-23(28)37-24/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5-,18-12+/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1 DUKCZSLAWRKJBB-UYHWUTLMSA-N OCC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(C)/CCO[C@H](/C=C/C=CC(=O)O[C@H]1[C@@]3(C)[C@@]3([C@H](O2)C1)CO3)[C@H](O)C NPC108706 C21H26O10 438.15 -1.9449 2.67 -1.102 7 6 166.14 14 3 31 1 InChI=1S/C21H26O10/c1-9(7-22)3-4-11-13(6-14-16(17(11)25)12(24)5-10(2)29-14)30-21-20(28)19(27)18(26)15(8-23)31-21/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3-/t15-,18-,19+,20-,21-/m1/s1 VAWXDOOFPWDVPC-XQGMFAHKSA-N OC/C(=CCc1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)C)/C NPC108709 C36H58O10 650.40 -1.734 4.32 6.133 10 7 177.14 18 6 46 2 InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1 OEGYWKLSOORPGU-SXLQXSQGSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC10871 C38H42N2O7 638.30 4.65 7 0 75.69 10 6 47 0 InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40?/m0/s1 XOKSQIGOCSEXEF-NGYPEZQGSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(=O)([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C NPC108721 C27H44O8 496.30 -1.7987 3.55 0.32 8 7 158.68 17 4 35 1 InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1 GMFLGNRCCFYOKL-ACCCYTKYSA-N O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C NPC108744 C24H29ClO8 480.16 0.3471 3.11 2.01 6 4 133.52 15 4 33 0 InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 RCBZBPPFXBBNCD-IQEKTTGQSA-N O=CC1=C[C@]2(O)CC([C@@H]([C@@H]2[C@@]2([C@@]1(O)[C@H](OC(=O)c1c(O)cc(c(c1C)Cl)OC)C2)C)O)(C)C NPC108748 C42H66O14 794.45 -2.5493 4.54 5.566 14 8 232.9 22 7 56 3 InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1 QRVJUIRVDGCRAH-KZNIDIGNSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC10875 C16H15NO4 285.10 -1.496 2.67 3.396 4 3 82.28 6 3 21 0 InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16-/m1/s1 VJLVPUFVTPJHDI-GDBMZVCRSA-N COc1ccc(cc1)[C@]1(O)[C@H](O)C(=Nc2c1cccc2)O NPC108767 C22H18O9 426.10 -0.181 2.89 2.229 5 0 122.27 12 3 31 0 InChI=1S/C22H18O9/c1-9-6-13-14(7-15(9)29-10(2)23)20(26)18-16(30-11(3)24)8-17(28-5)22(31-12(4)25)19(18)21(13)27/h6-8H,1-5H3 FIRLXOHUQQAKCA-UHFFFAOYSA-N COc1cc(OC(=O)C)c2c(c1OC(=O)C)C(=O)c1c(C2=O)cc(c(c1)C)OC(=O)C NPC108800 C10H9N 143.07 -0.7499 2.45 3.642 1 1 26.02 1 2 11 0 InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 RUFPHBVGCFYCNW-UHFFFAOYSA-N Nc1cccc2c1cccc2 NPC108804 C36H40N2O8 628.28 -0.9456 4.32 6.409 10 4 168.74 17 6 46 1 InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)29(40)36(35,44)31(18)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31+,35+,36+/m1/s1 JRZMRXGXGXQDFH-YNXRVEAYSA-N CC(=O)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)c1ccccc1N=C(c1ccccc1N)O)C(=C3)C)C2=O)C NPC108811 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 XFZJEEAOWLFHDH-UKWJTHFESA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC108816 C20H26O4 330.18 2.8791 3.22 3.675 4 1 63.6 4 2 24 0 InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9+/t17-,18-/m0/s1 SORYERHBQFTRIK-AQJYKDKHSA-N C/C/1=CCC/C(=CCC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O NPC108826 C27H32N2O10 544.21 -2.6674 3.11 -1.129 9 4 151.9 10 6 39 0 InChI=1S/C27H32N2O10/c1-34-3-2-11-7-29-15-6-27-18(29)4-12(11)13(15)9-35-26(27)28-14-5-16-23(37-10-36-16)24(19(14)27)39-25-22(33)21(32)20(31)17(8-30)38-25/h2,5,12-13,15,17-18,20-22,25,30-33H,3-4,6-10H2,1H3/b11-2+/t12-,13-,15-,17+,18-,20+,21-,22+,25-,27-/m0/s1 ZXOASSJPZSDCOJ-JDVSSZFKSA-N COC/C=C/1CN2[C@@H]3[C@@H]4[C@H]1C[C@H]2[C@]1(C3)C(=Nc2c1c(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(c2)OCO1)OC4 NPC10883 C66H104O25 1296.69 -8.997 5.97 10.556 25 7 339.11 40 7 91 4 InChI=1S/C66H104O25/c1-10-13-21-29-42-30-25-18-16-15-17-19-26-32-43(67)85-58-51(75)53(38(7)81-65(58)90-57-49(73)47(71)37(6)79-64(57)83-42)88-66-60(86-44(68)31-22-14-11-2)59(91-62-50(74)48(72)46(70)36(5)78-62)55(40(9)82-66)89-63-52(76)56(54(39(8)80-63)87-61(77)35(4)12-3)84-45(69)34-33-41-27-23-20-24-28-41/h20,23-24,27-28,33-40,42,46-60,62-66,70-76H,10-19,21-22,25-26,29-32H2,1-9H3/b34-33+/t35-,36-,37+,38-,39-,40-,42-,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64-,65-,66-/m0/s1 JHRFBVHYLIIXNN-HFMLOWEISA-N CCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)[C@H](CC)C)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC NPC108831 C21H20O10 432.11 -3.5878 2.67 1.51 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1 HQNOUCSPWAGQND-GKLNBGJFSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O NPC108840 C30H46O4 470.34 1.9368 4.32 4.722 4 1 71.44 9 5 34 0 InChI=1S/C30H46O4/c1-17-18(31)9-10-19-26(4)11-12-28(6)21-14-25(2,3)23(33)15-27(21,5)24(34)16-29(28,7)20(26)13-22(32)30(17,19)8/h17,19-22,32H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m0/s1 AQSQZYRCGPMIGT-ABAOYDBWSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC(C)(C)C(=O)C1)C)C NPC108847 C18H15N3O7S 417.06 -1.8911 2.23 -0.938 9 4 197.17 11 3 29 0 InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1 KUPQDUIOULXTJZ-JTQLQIEISA-N CC(=N[C@H](C(=O)O)CSc1c2nc3cc(ccc3oc2cc(=O)c1N)C(=O)O)O NPC108852 C28H35NO5 465.25 0.7332 3.88 4.93 6 3 99.35 9 4 34 0 InChI=1S/C28H35NO5/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)34-23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-22,24-25,31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,24-,25+,27+,28+/m0/s1 FMVOQLPSYHHBLW-GTCNGBCISA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C([C@@H]3[C@@]2(OC(=O)/C=C/[C@@](C1)(C)O)C(=N[C@H]3Cc1ccccc1)O)C)C NPC108875 C14H20O2 220.15 0.7394 2.78 3.46 1 1 29.46 9 1 16 0 InChI=1S/C14H20O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h5-9,15H,3-4,10-11H2,1-2H3 JYSMWPSRMOZRPR-UHFFFAOYSA-N OCCCc1ccc(cc1)OCC=C(C)C NPC1089 C20H20O4 324.14 0.5233 3.22 3.963 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m0/s1 UOWOIGNEFLTNAW-KRWDZBQOSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1)C NPC108937 C24H24O6 408.16 -0.8599 3.44 5.113 3 2 93.06 10 4 30 1 InChI=1S/C24H24O6/c1-4-8-16(25)20-21(27)19-14(13-9-6-5-7-10-13)12-18(26)30-22(19)15-11-17(24(2,3)28)29-23(15)20/h5-7,9-10,12,17,27-28H,4,8,11H2,1-3H3/t17-/m0/s1 OBYOQQBVJXSKIF-KRWDZBQOSA-N CCCC(=O)c1c(O)c2c(cc(=O)oc2c2c1O[C@@H](C2)C(O)(C)C)c1ccccc1 NPC108948 C26H33Cl3O6 546.13 2.0559 3.33 3.127 4 3 104.06 14 4 35 0 InChI=1S/C26H33Cl3O6/c1-12-14(30)9-13-18(19(12)31)21(33)25(29)11-17(28)23(4,5)35-26(25,20(13)32)10-15-22(2,3)16(27)7-8-24(15,6)34/h9,15-17,30-31,34H,7-8,10-11H2,1-6H3/t15-,16-,17+,24-,25-,26-/m0/s1 XGGIVXWAYKZBIV-CYGDAPSSSA-N Oc1cc2c(c(c1C)O)C(=O)[C@@]1([C@@](C2=O)(C[C@@H]2[C@@](C)(O)CC[C@@H](C2(C)C)Cl)OC([C@@H](C1)Cl)(C)C)Cl NPC108955 C21H28O3 328.20 2.1824 3.44 6.091 3 1 54.37 7 3 24 1 InChI=1S/C21H28O3/c1-13-6-5-7-18-20(13,3)9-8-14(2)21(18,4)12-15-10-16(22)11-17(23)19(15)24/h6,10-11,14,18,23H,5,7-9,12H2,1-4H3/t14-,18+,20+,21+/m0/s1 RQEBMLJSOUMSIH-FEHMIHBQSA-N O=C1C=C(O)C(=O)C(=C1)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCC=C2C)C NPC108957 C22H25NO6 399.17 -0.4721 3.11 1.463 4 1 86.58 11 3 29 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 NPC10897 C33H60N12O11 800.45 -7.2361 2.56 -2.34 23 15 400.66 37 3 56 3 InChI=1S/C33H60N12O11/c1-16(46)41-19(7-4-10-39-23(49)12-18(36)6-3-9-38-22(48)11-17(35)5-2-8-34)13-24(50)42-27-29(52)28(51)21(15-55-32(37)54)56-31(27)45-33-43-25-20(47)14-40-30(53)26(25)44-33/h17-21,25-29,31,47,51-52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,48)(H,39,49)(H,40,53)(H,41,46)(H,42,50)(H2,43,44,45)/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,31+/m0/s1 NCCCZGXVMRHANP-YFZUDYRPSA-N NCCC[C@@H](CC(=NCCC[C@@H](CC(=NCCC[C@@H](CC(=N[C@H]1[C@H](NC2=N[C@H]3[C@H](N2)C(=NC[C@H]3O)O)O[C@@H]([C@@H]([C@H]1O)O)COC(=N)O)O)N=C(O)C)O)N)O)N NPC108994 C25H24O5 404.16 0.1227 3.66 5.347 2 1 64.99 6 6 30 1 InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19-,20-,24+/m0/s1 NDJILOHYAHLIPO-CTKLGVQLSA-N C[C@H]1Oc2c3c(O[C@@H]4[C@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1 NPC109007 C16H14O5 286.08 -0.2366 2.67 0.946 3 0 61.83 5 3 21 0 InChI=1S/C16H14O5/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h4-6H,7H2,1-3H3 ITUSOEBAIVROCD-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)COC(=C1)C NPC109026 C6H10O3 130.06 -0.9935 1.79 0.965 3 1 54.37 6 0 9 0 InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9) XNIHZNNZJHYHLC-UHFFFAOYSA-N CCCCC(=O)C(=O)O NPC109034 C5H8O 84.06 1.1613 1.9 0.998 1 0 17.07 3 0 6 0 InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+ ACWQBUSCFPJUPN-HWKANZROSA-N C/C=C(/C=O)C NPC10904 C35H37NO14 695.22 -1.7928 3.66 2.885 13 1 200.13 20 6 50 2 InChI=1S/C35H37NO14/c1-19(37)45-18-34-24(47-30(40)22-9-13-43-16-22)8-11-33(5,42)35(34)27(46-20(2)38)25(32(3,4)50-35)26(48-29(39)21-7-6-12-36-15-21)28(34)49-31(41)23-10-14-44-17-23/h6-7,9-10,12-17,24-28,42H,8,11,18H2,1-5H3/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1 URQPCKDYFMWKKX-ZKJURUQPSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3cccnc3)[C@H]([C@]3([C@@]1(OC2(C)C)[C@@](C)(O)CC[C@@H]3OC(=O)c1ccoc1)COC(=O)C)OC(=O)c1ccoc1 NPC109059 C20H24O5 344.16 -0.6159 3.11 0.484 5 1 80.67 3 3 25 0 InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13-15,22H,1,4-8H2,2-3H3/t10-,11-,13-,14+,15-,19+,20-/m1/s1 LWOAEMJVKDXOEG-GVWZTLLNSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)[C@@H](O)[C@H]1[C@@]23CO[C@@H](C1(C)C)CC2=O NPC109061 C26H24O10 496.14 -2.7848 3.22 0.682 2 5 155.14 11 5 36 0 InChI=1S/C26H24O10/c1-33-20-7-11(3-4-15(20)27)13-9-22(32)35-21-10-16(28)14-8-19(31)24(36-25(14)23(13)21)12-5-17(29)26(34-2)18(30)6-12/h3-7,10,13,19,24,27-31H,8-9H2,1-2H3/t13-,19+,24-/m1/s1 GWDMTADRTCKKKV-ZXWJAXLNSA-N COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2[C@H](CC(=O)O1)c1ccc(c(c1)OC)O NPC109079 C48H78O18 942.52 -3.1109 4.76 4.87 18 11 294.98 28 8 66 2 InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1 OGKRHYLZKFTGGO-RWKYVBNUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)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](CO)[C@H]([C@@H]([C@H]1O)O)O NPC10908 C38H42N2O6 622.30 0.274 4.76 6.098 2 0 61.86 10 6 46 1 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 COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C NPC109083 C21H20O6 368.13 -0.6611 3.11 2.955 2 3 96.22 12 2 27 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 NPC109123 C20H22O4 326.15 -0.5501 3.22 5.369 2 2 74.6 11 2 24 1 InChI=1S/C20H22O4/c1-13(2)8-9-16(21)20-18(23)11-14(12-19(20)24)10-17(22)15-6-4-3-5-7-15/h3-7,11-13,23-24H,8-10H2,1-2H3 YOVMSZPVKKGQID-UHFFFAOYSA-N CC(CCC(=O)c1c(O)cc(cc1O)CC(=O)c1ccccc1)C NPC10915 C4H9N3O3 147.06 -1.2097 1.24 -3.229 6 5 119.43 7 0 10 0 InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10) GZYFIMLSHBLMKF-UHFFFAOYSA-N OC(=N)NCC(C(=O)O)N NPC109151 C30H46N2O 450.36 0.9025 4.43 10.407 3 1 35.83 10 5 33 1 InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 SFKPSOAYNYYOLN-IBWRYCSWSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(c1ccccc1)O)C)C NPC109158 C6H5Br2NO2 280.87 1.5097 1.57 1.939 3 1 42.23 5 1 11 0 InChI=1S/C6H5Br2NO2/c1-9-4(6(10)11)2-3(7)5(9)8/h2H,1H3,(H,10,11) OZAXVWIMCAEERV-UHFFFAOYSA-N Brc1c(Br)cc(n1C)C(=O)O NPC109180 C19H14O5 322.08 -1.5214 3 2.287 1 1 68.9 3 5 24 0 InChI=1S/C19H14O5/c1-9(20)16-7-13-15(23-16)5-4-11-14-8-22-17-6-10(21)2-3-12(17)19(14)24-18(11)13/h2-7,14,19,21H,8H2,1H3/t14-,19-/m0/s1 RRVLNZLJKIPESL-LIRRHRJNSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2cc(o1)C(=O)C NPC109183 C23H20O5 376.13 -0.9497 3.44 4.582 1 2 75.99 7 4 28 0 InChI=1S/C23H20O5/c1-27-21-13-19(26)22-18(25)12-20(14-7-3-2-4-8-14)28-23(22)16(21)11-15-9-5-6-10-17(15)24/h2-10,13,20,24,26H,11-12H2,1H3/t20-/m0/s1 YPZIHZGUQNBTAR-FQEVSTJZSA-N COc1cc(O)c2c(c1Cc1ccccc1O)O[C@@H](CC2=O)c1ccccc1 NPC109188 C14H17N3O9 371.10 -0.723 1.68 -0.251 12 1 153.39 12 2 26 1 InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)/t9-,11-,12-,13-/m1/s1 QQOBRRFOVWGIMD-OJAKKHQRSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ncc(nc1=O)O)COC(=O)C NPC109195 C29H40O10 548.26 0.3494 3.55 3.172 10 1 137.96 18 4 39 1 InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1 HZPBAEMQRBYDPW-CJARLIFWSA-N C/C=C(/C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)O)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)C NPC109232 C21H24O5 356.16 -0.6019 3.22 4.292 2 2 83.83 13 2 26 0 InChI=1S/C21H24O5/c1-13(2)4-9-17(22)21-19(24)11-14(12-20(21)25)10-18(23)15-5-7-16(26-3)8-6-15/h5-8,11-13,24-25H,4,9-10H2,1-3H3 PDRIFEMSCSPEKA-UHFFFAOYSA-N COc1ccc(cc1)C(=O)Cc1cc(O)c(c(c1)O)C(=O)CCC(C)C NPC109238 C18H14O5 310.08 -0.059 2.89 3.142 1 0 57.9 5 4 23 0 InChI=1S/C18H14O5/c1-10-13-5-11(8-19)6-16(20-2)18(13)23-17(10)12-3-4-14-15(7-12)22-9-21-14/h3-8H,9H2,1-2H3 HCCYBFOBGKSPJH-UHFFFAOYSA-N COc1cc(C=O)cc2c1oc(c2C)c1ccc2c(c1)OCO2 NPC109240 C17H18O6 318.11 -1.5446 2.67 1.481 2 3 88.38 7 3 23 0 InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3 SVSDBMDJWUPWHK-UHFFFAOYSA-N COC1(OC)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O NPC109241 C10H12O3 180.08 0.0032 2.23 1.874 2 1 46.53 6 1 13 0 InChI=1S/C10H12O3/c1-7(10(11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,11,12) KBDLTYNZHQRMQC-UHFFFAOYSA-N COc1ccc(cc1)C(C(=O)O)C NPC10926 C13H10O6 262.05 -2.5653 2.23 0.454 1 5 118.22 7 2 19 0 InChI=1S/C13H10O6/c14-7-1-6(2-8(15)3-7)13(19)12-10(17)4-9(16)5-11(12)18/h1-5,14-18H UQRUMZDBXRBEPM-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)c1cc(O)cc(c1)O NPC109275 C13H16O5 252.10 0.0588 2.34 1.531 2 1 64.99 10 1 18 0 InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+ DMQNLOWHFHPWEA-AATRIKPKSA-N CCOC(=O)/C=C/c1cc(OC)c(c(c1)OC)O NPC109305 C21H30O3 330.22 0.058 3.44 3.336 3 2 57.53 5 4 24 0 InChI=1S/C21H30O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h4,6,12,14,16-17,19,22,24H,5,7-11H2,1-3H3/b13-4-/t12-,14+,16+,17+,19-,20-,21-/m1/s1 QAKWWXLYSGFAQN-CGQGDFJRSA-N C/C=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H]([C@@H]2O)O NPC10932 C15H14O4 258.09 -0.9649 2.67 2.781 0 3 69.92 7 2 19 0 InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ ANNNBEZJTNCXHY-NSCUHMNNSA-N COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O NPC109322 C9H12N4O3 224.09 -0.9705 1.68 -1.334 7 1 78.67 5 2 16 0 InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 NWPRCRWQMGIBOT-UHFFFAOYSA-N OCCn1cnc2c1c(=O)n(C)c(=O)n2C NPC109346 C15H12Br4O5 587.74 2.13 2.12 3.359 1 4 90.15 13 2 24 0 InChI=1S/C15H12Br4O5/c1-24-4-7-6(13(21)15(23)12(19)10(7)17)2-5-3-8(20)14(22)11(18)9(5)16/h3,20-23H,2,4H2,1H3 QWSVGLPQWGUHDB-UHFFFAOYSA-N COCc1c(Cc2cc(O)c(c(c2Br)Br)O)c(O)c(c(c1Br)Br)O NPC10937 C20H20O5 340.13 0.063 3.11 2.367 1 3 86.99 8 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3 CGKWSLSAYABZTL-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)O)C NPC109371 C21H26O7 390.17 -3.2227 3 2.952 3 5 127.45 16 2 28 0 InChI=1S/C21H26O7/c1-13(22)28-17(7-3-15-5-9-19(25)21(27)11-15)12-16(23)6-2-14-4-8-18(24)20(26)10-14/h4-5,8-11,16-17,23-27H,2-3,6-7,12H2,1H3/t16-,17-/m1/s1 LPQAWINMKZEZOZ-IAGOWNOFSA-N O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O NPC109376 C34H48O8 584.33 2.1987 4.32 8.293 8 1 108.36 22 3 42 2 InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-20-27-31(39-24(5)35)42-32(40-25(6)36)34(27)28(21-26)33(7,18-17-22(3)9-2)23(4)19-29(34)37/h9,13-17,20,23,26,28-29,31-32,37H,2,8,10-12,18-19,21H2,1,3-7H3/b14-13+,16-15-,22-17+/t23-,26+,28+,29-,31+,32-,33-,34-/m1/s1 STQXAQGQWCMXAF-XMESWUDMSA-N CCCCC/C=C/C=CC(=O)O[C@H]1C=C2[C@@H](OC(=O)C)O[C@H]([C@]32[C@@H](C1)[C@](C)(C/C=C(/C=C)C)[C@@H](C[C@H]3O)C)OC(=O)C NPC109403 C27H29NO10 527.18 -3.7468 3.22 -1.071 8 5 185.84 12 5 38 0 InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 STQGQHZAVUOBTE-VGBVRHCVSA-N COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C NPC109406 C78H132O21 1404.93 -4.52 7.73 7.069 21 9 308.51 40 5 99 4 InChI=1S/C78H132O21/c1-44-23-28-56(79)35-58-19-17-21-60(96-58)40-71(92-15)50(7)68(83)43-70(85)53(10)78(55(12)76(89)47(4)26-30-63-39-65(91-14)34-49(6)95-63)99-74(87)32-27-45(2)66(81)37-57(80)36-59-20-18-22-61(97-59)41-72(93-16)51(8)67(82)42-69(84)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)25-29-62-38-64(90-13)33-48(5)94-62/h17-20,23-24,27,31-32,46-72,75-85,88-89H,2,21-22,25-26,28-30,33-43H2,1,3-16H3/b31-24+,32-27+,44-23+/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1 BCFBSWSNZGXBSC-ZLIWSSSSSA-N CO[C@H]1C[C@H](CC[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)/C=C/C(=C/C[C@H](O)C[C@@H]3C=CC[C@H](O3)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)/C=C/C(=C)[C@@H](C[C@@H](C[C@H]3O[C@H](C[C@@H]([C@H]([C@H](C[C@H]([C@@H]2C)O)O)C)OC)CC=C3)O)O)[C@H]([C@H]([C@H](CC[C@H]2C[C@H](OC)C[C@@H](O2)C)C)O)C)/C)C)O)C)O[C@H](C1)C NPC109414 C19H28O4 320.20 1.7073 3.11 2.514 4 1 63.6 10 2 23 0 InChI=1S/C19H28O4/c1-10(2)14-8-16(23-18(22)11(3)4)19(9-14)12(5)7-15(20)17(21)13(19)6/h7,11,13-14,16-17,21H,1,8-9H2,2-6H3/t13-,14-,16-,17-,19+/m1/s1 HNJISOISTGHIEE-PFFDZEIZSA-N O=C(C(C)C)O[C@@H]1C[C@H](C[C@]21C(=CC(=O)[C@@H]([C@H]2C)O)C)C(=C)C NPC109447 C17H23Br2N3O 443.02 1.5283 2.67 4.704 4 3 60.41 13 2 23 0 InChI=1S/C17H23Br2N3O/c1-10(2)8-15(20-3)17(23)21-7-6-12-13-9-11(18)4-5-14(13)22-16(12)19/h4-5,9-10,15,20,22H,6-8H2,1-3H3,(H,21,23)/t15-/m0/s1 NGOMPZFXFWQELT-HNNXBMFYSA-N CN[C@H](C(=NCCc1c(Br)[nH]c2c1cc(Br)cc2)O)CC(C)C NPC10945 C24H32O9 464.20 -2.3373 3.11 2.665 8 6 156.91 10 5 33 1 InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 FQYGGFDZJFIDPU-JRSYHJKYSA-N OC(=O)[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@]([C@H]2O)(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC109457 C30H52O4 476.39 0.8247 4.32 6.21 4 3 69.92 12 5 34 1 InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 QFJUYMMIBFBOJY-UXZRXANASA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O NPC109498 C26H37NO5S 475.24 2.7602 3.55 3.222 6 2 124.96 10 2 33 0 InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h7-10,13,15-16,18,21-22,24,28,30H,11-12,14H2,1-6H3/b9-7+,10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 ROFAAPRTXVOLLR-DFIDMPDGSA-N O=C1O[C@@H](C/C=CC=CC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C NPC109510 C19H30O4 322.21 1.0641 3.11 4.738 4 0 52.6 7 3 23 0 InChI=1S/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1 HXILYTQMWOYCAT-IONYDWJHSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CCC(=O)O2 NPC109512 C30H46O3 454.34 2.4907 4.43 7.106 3 0 43.37 9 5 33 1 InChI=1S/C30H46O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-24H,8-17H2,1-7H3/t18-,19-,20+,23-,24-,28+,29+,30-/m0/s1 ZDIXYHJVIOUKKS-HEMYKJJBSA-N C[C@H]1CC[C@H](OC1=O)[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 NPC109514 C19H20O3 296.14 1.0651 3.22 4.254 3 0 51.21 5 3 22 0 InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3 VPIMKJVQYOXHSS-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)C(=O)CCC3(C)C)C NPC109528 C22H32O3 344.24 2.728 3.55 5.478 3 2 57.53 11 2 25 1 InChI=1S/C22H32O3/c1-6-7-18-15(3)10-17-11-16(4)20(23)12-19(17)22(18,5)13-14(2)8-9-21(24)25/h6-10,13,16-20,23H,11-12H2,1-5H3,(H,24,25)/b7-6+,9-8+,14-13+/t16-,17-,18-,19+,20+,22+/m0/s1 FFRJHWIQULDGGE-CUYCTCHZSA-N C/C=C/[C@H]1C(=C[C@@H]2[C@H]([C@]1(C)/C=C(/C=C/C(=O)O)C)C[C@H]([C@H](C2)C)O)C NPC109533 C23H41NO2 363.31 -0.1304 3.66 5.945 3 2 43.7 9 4 26 1 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 NPC109546 C27H46O2 402.35 0.9817 4.21 8.699 2 2 40.46 12 4 29 1 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 OYXZMSRRJOYLLO-RVOWOUOISA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC109556 C15H22O3 250.16 0.7522 2.78 0.922 3 1 49.83 5 3 18 0 InChI=1S/C15H22O3/c1-9-7-14-12(17)13(3,4)8-15(14,18-14)10(2)5-6-11(9)16/h7,10-11,16H,5-6,8H2,1-4H3/b9-7-/t10-,11+,14-,15-/m1/s1 MWQWIKHVCLVRDU-HRTSBPGXSA-N CC1=C[C@@]23O[C@]3(CC(C2=O)(C)C)[C@@H](CC[C@@H]1O)C NPC109576 C20H30O3 318.22 2.1359 3.33 5.065 3 1 54.37 10 2 23 1 InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m0/s1 SLMFLTPPPXRYHP-HZCFSAROSA-N C/C(=CC(=O)O)/CC[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CC(=O)C=C2C)C NPC109580 C13H15NO4 249.10 -1.657 2.34 0.934 4 2 77.84 6 2 18 0 InChI=1S/C13H15NO4/c1-13(18)11(16)10(14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-6,10,15,18H,7H2,1-2H3/t10-,13-/m0/s1 LSHJERGXDDEZAD-GWCFXTLKSA-N Oc1ccc(cc1)C[C@@H]1N(C)C(=O)[C@@](C1=O)(C)O NPC109588 C48H74O21 986.47 -4.5893 4.43 0.655 21 11 338.35 29 8 69 3 InChI=1S/C48H74O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22,24-40,49-51,53-60H,8-20H2,1-6H3/t22-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1 ODARBAYTGJLCBX-WOSKTBFYSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2C(=O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC109594 C26H28O14 564.15 -5.8452 2.78 -2.34 10 10 247.06 14 5 40 1 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 OVMFOVNOXASTPA-VYUBKLCTSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC109603 C52H81ClO17 1012.52 -4.2518 5.2 4.502 17 6 238.59 21 7 70 2 InChI=1S/C52H81ClO17/c1-30-18-21-50-23-20-40(62-4)48(69-50)47(59)46(58)31(2)16-17-39-45(53)43(63-5)28-51(66-39)22-19-32(3)52(70-51)29-42(38(68-52)15-10-8-6-7-9-14-37(56)49(60)61)65-44(57)27-36-13-11-12-35(64-36)25-33(54)24-34(55)26-41(30)67-50/h7-10,18,21,30-43,45-48,54-56,58-59H,6,11-17,19-20,22-29H2,1-5H3,(H,60,61)/b9-7-,10-8+/t30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40-,41+,42-,43+,45+,46-,47-,48-,50-,51+,52+/m0/s1 LCZGCXKNTJCYQL-CIAGLNJBSA-N CO[C@@H]1C[C@]23CC[C@@H]([C@]4(O3)C[C@@H]([C@@H](O4)C/C=C/C/C=CC[C@H](C(=O)O)O)OC(=O)C[C@H]3CCC[C@H](O3)C[C@@H](O)C[C@@H](C[C@H]3O[C@]4(O[C@H]([C@H]([C@H]([C@H](CC[C@H]([C@H]1Cl)O2)C)O)O)[C@@H](OC)CC4)C=C[C@@H]3C)O)C NPC109607 C27H34O11 534.21 -0.5951 3.22 0.909 11 3 165.89 14 5 38 1 InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+ VKCVPDRXEYKUOZ-JXMROGBWSA-N C/C=C(/C(=O)OC1C2OC(=O)C(C3C42COC(C4C2(C1C(=CC(=O)C2O)C)C)(C(C3C)O)O)OC(=O)C)C NPC109637 C15H14O4 258.09 0.2084 2.67 3.379 3 0 44.76 6 2 19 0 InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ XLHIYUYCSMZCCC-VMPITWQZSA-N COc1ccc(cc1)/C=C/c1cc(OC)cc(=O)o1 NPC109675 C16H16O4 272.10 1.7881 2.78 3.374 1 0 44.76 7 2 20 0 InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5- XUEBXQXWALAJLA-WAYWQWQTSA-N COc1cc(OC)c2c(c1/C=CC(=C)C)oc(=O)cc2 NPC109691 C26H36O4 412.26 -3.0414 3.88 8.358 0 4 80.92 18 2 30 2 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1-2,15-20,27-30H,3-14H2/b2-1- SVPVGQFYXVXBRQ-UPHRSURJSA-N Oc1cc(CCCCCC/C=CCCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC10971 C18H24O4 304.17 -3.1333 3 4.653 1 2 66.76 11 2 22 0 InChI=1S/C18H24O4/c1-2-3-4-5-6-7-8-9-14-12-16(21)18-15(20)10-13(19)11-17(18)22-14/h10-12,19-20H,2-9H2,1H3 GNPQWPVJZHHCFA-UHFFFAOYSA-N CCCCCCCCCc1cc(=O)c2c(o1)cc(cc2O)O NPC109744 C28H48O6 480.35 -1.6297 3.88 3.899 6 6 121.38 16 4 34 1 InChI=1S/C28H48O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h6-7,15-25,29-34H,8-14H2,1-5H3/b7-6+/t15-,16-,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1 UZMSBSHNTQAMIG-OYNHBLERSA-N OC[C@H]([C@@H](/C=C/[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)C)C NPC109765 C17H12O5 296.07 -0.5943 2.78 3.114 2 1 64.99 4 4 22 0 InChI=1S/C17H12O5/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H,18,19) WNMKOPJJPJHXJX-UHFFFAOYSA-N COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O NPC109778 C12H14O3 206.09 0.5182 2.45 2.661 2 1 46.53 4 2 15 0 InChI=1S/C12H14O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-4,7H,5-6H2,1-2H3,(H,13,14) SYYIRKGALNGKTB-UHFFFAOYSA-N OC(=O)c1ccc2c(c1)CCC(O2)(C)C NPC109787 C28H32N4O 440.26 0.6484 3.99 4.84 5 1 38.82 6 6 33 0 InChI=1S/C28H32N4O/c1-17(2)16-23-19-8-7-11-22-24(19)28-13-15-32(23)26-27(28,12-14-31(26)18(3)33)20-9-5-6-10-21(20)29-25(28)30(22)4/h5-11,16,23,25-26,29H,12-15H2,1-4H3/t23-,25-,26-,27+,28+/m1/s1 AJKLOOXVDIANRY-MGDFUXISSA-N CC(=C[C@@H]1c2cccc3c2[C@]24CCN1[C@H]1N(CC[C@@]21c1ccccc1N[C@@H]4N3C)C(=O)C)C NPC109792 C42H68O13 780.47 -2.1316 4.65 3.97 13 9 218.99 23 7 55 2 InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26?,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 WRYJYFCCMSVEPQ-WVKLOLBYSA-N 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([C@]2(C)CO)CC[C@@]2(C3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC109812 C24H28O5 396.19 1.5604 3.55 4.333 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m1/s1 NKADAHGDGPLCME-HHVFJXNFSA-N C/C(=CC(=O)C=C(C)C)/CCC[C@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O NPC109813 C15H24 204.19 3.2289 3.11 6.044 0 0 0 3 2 15 1 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=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C NPC109822 C21H26O5 358.18 0.088 3.22 4.499 1 1 57.15 14 2 26 0 InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1 NUDWCJJMQATDKB-NPNYKPOCSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)OC)O)C NPC109827 C20H16O10 416.07 -1.1432 2.56 2.2 5 3 148.82 12 3 30 0 InChI=1S/C20H16O10/c1-8-4-9-5-12(21)15(16(23)14(9)19(25)29-8)20(26)30-17-11(18(24)28-3)6-10(27-2)7-13(17)22/h4-7,21-23H,1-3H3 FYRHLZVZOQUTTL-UHFFFAOYSA-N COc1cc(O)c(c(c1)C(=O)OC)OC(=O)c1c(O)cc2c(c1O)c(=O)oc(c2)C NPC109887 C62H108O25 1252.72 -12.2153 5.53 8.679 25 9 353.27 43 6 87 4 InChI=1S/C62H108O25/c1-8-11-14-15-17-21-27-32-42(66)83-57-56(87-59-48(72)45(69)44(68)39(33-63)80-59)53(85-58-49(73)47(71)51(35(5)76-58)81-40(64)30-24-13-10-3)37(7)78-62(57)84-52-36(6)77-61-55(50(52)74)82-41(65)31-26-22-19-16-18-20-25-29-38(28-23-12-9-2)79-60-54(86-61)46(70)43(67)34(4)75-60/h34-39,43-63,67-74H,8-33H2,1-7H3/t34-,35+,36+,37+,38+,39-,43+,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+/m1/s1 ITHWOIDZLGRETC-RBIFCKFXSA-N CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)CCCCC)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC NPC10990 C25H28O6 424.19 1.2244 3.55 3.204 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1 PCNCQAWYRGWMFH-QFIPXVFZSA-N C=CC(c1cc([C@@H]2CC(=O)c3c(O2)c(CC=C(C)C)c(cc3O)O)c(cc1O)O)(C)C NPC109900 C14H19BrO2 298.06 1.6409 2.67 2.314 2 1 37.3 4 2 17 0 InChI=1S/C14H19BrO2/c1-9-8-11(17)12(15)13(2,3)14(9)6-4-10(16)5-7-14/h4,6,11-12,17H,1,5,7-8H2,2-3H3/t11-,12-,14-/m1/s1 ZERRJERBGYWIKI-YRGRVCCFSA-N O=C1CC[C@]2(C=C1)C(=C)C[C@H]([C@H](C2(C)C)Br)O NPC109922 C13H11NO5 261.06 -0.2461 2.23 0.776 6 1 93.56 6 2 19 0 InChI=1S/C13H11NO5/c1-6-11(16)8-3-4-14-9(5-19-7(2)15)10(8)13(18)12(6)17/h3-4,17H,5H2,1-2H3 FCVLIMJMXLPMSE-UHFFFAOYSA-N CC(=O)OCc1nccc2c1C(=O)C(=C(C2=O)C)O NPC109925 C27H36N2O5 468.26 -1.7138 3.66 2.545 3 4 94.42 11 5 34 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 NPC109938 C16H26O3 266.19 0.1721 2.89 1.995 3 1 38.69 6 3 19 0 InChI=1S/C16H26O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,12-15,17H,5-7H2,1-4H3/t9-,10-,12-,13-,14-,15+,16+/m0/s1 RVIFTQUMZYSBBG-XBNBVDRNSA-N CO[C@@H]1O[C@@H]2[C@H]([C@@H]1C)[C@]1(C)[C@@H](C)C[C@@H](C=C1CC2)O NPC109955 C9H10O2 150.07 0.1081 2.23 2.394 0 2 40.46 4 1 11 0 InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2 FHEHIXJLCWUPCZ-UHFFFAOYSA-N C=CCc1ccc(c(c1)O)O NPC109967 C25H26O6 422.17 -0.0503 3.55 5.621 3 2 93.06 11 4 31 1 InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)16-11-18(25(3,4)29)30-23(16)20-15(12-19(27)31-24(20)21)14-8-6-5-7-9-14/h5-9,12-13,18,28-29H,10-11H2,1-4H3/t18-/m0/s1 XQVNGPCRGYMCIR-SFHVURJKSA-N CC(CC(=O)c1c(O)c2C[C@H](Oc2c2c1oc(=O)cc2c1ccccc1)C(O)(C)C)C NPC109968 C23H28Br3N3O5 662.96 2.78 4 2 100.71 20 2 34 1 InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20+ FRLHXVVWMAEBOU-VFCFBJKWSA-N O/N=C(/C(=NCCc1cc(Br)c(c(c1)Br)OCCCN(=O)(C)C)O)Cc1ccc(c(c1)Br)OC NPC109973 C29H42O8 518.29 -1.1194 3.77 0.709 8 4 141.36 13 5 37 0 InChI=1S/C29H42O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-23,31-32,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,26+,27+,28+,29+/m0/s1 RTGDGVVYWQUBLM-ROUKFCEHSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](C(=O)C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)(O)C)C NPC109990 C32H34O15 658.19 -3.134 3.33 1.7 12 7 238.97 19 5 47 3 InChI=1S/C32H34O15/c1-32(42)11-10-18-19(28(39)40)13-44-30(24(18)32)47-31-27(46-29(41)16-4-6-17(33)7-5-16)26(38)25(37)22(45-31)14-43-23(36)9-3-15-2-8-20(34)21(35)12-15/h2-9,12-13,18,22,24-27,30-31,33-35,37-38,42H,10-11,14H2,1H3,(H,39,40)/b9-3+/t18-,22-,24-,25-,26+,27-,30+,31+,32+/m1/s1 LZVBQYSONKTXFG-XYYTZZQVSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O NPC110022 C15H22O4 266.15 0.4062 2.67 1.499 4 2 66.76 5 3 19 0 InChI=1S/C15H22O4/c1-8-4-5-12(16)15(18)7-11-10(6-14(8,15)3)9(2)13(17)19-11/h8,11-12,16,18H,4-7H2,1-3H3/t8-,11+,12+,14+,15-/m0/s1 WWVGDHWKSRNIDY-FAAANYFZSA-N CC1=C2C[C@]3(C)[C@@H](C)CC[C@H]([C@]3(C[C@H]2OC1=O)O)O NPC110038 C18H18O4 298.12 0.3384 3 3.236 1 1 55.76 6 3 22 0 InChI=1S/C18H18O4/c1-10-16(20)15-13(19)9-14(12-7-5-4-6-8-12)22-18(15)11(2)17(10)21-3/h4-8,14,20H,9H2,1-3H3/t14-/m0/s1 KZNAGLGLKRUIPD-AWEZNQCLSA-N COc1c(C)c2O[C@@H](CC(=O)c2c(c1C)O)c1ccccc1 NPC110063 C30H36O13 604.22 -2.9183 3.33 2.556 11 6 193.83 20 4 43 3 InChI=1S/C30H36O13/c1-38-21-11-9-19(14-20(21)32)8-5-13-39-28-25(35)26(24(34)22(15-31)42-28)43-29-27(36)30(37,17-41-29)16-40-23(33)12-10-18-6-3-2-4-7-18/h2-12,14,22,24-29,31-32,34-37H,13,15-17H2,1H3/b8-5+,12-10+/t22-,24-,25-,26+,27+,28-,29+,30-/m1/s1 BBTWTPYIAYLACY-NADHDMBGSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O NPC110067 C17H14O5 298.08 -0.4895 2.78 3.874 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)21-2/h3-9,18H,1-2H3 ABUBCBFUQXIEAU-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1oc(=O)cc2c1ccccc1 NPC110070 C19H18O7 358.11 -1.5112 2.78 2.401 2 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3 ADNCDMHZHONBRR-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC NPC110072 C44H64O24 976.38 -2.722 3.66 -1.214 24 14 391.2 38 4 68 3 InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 SEBIKDIMAPSUBY-RTJKDTQDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC110094 C30H46O4 470.34 2.9632 4.32 9.172 4 2 74.6 13 4 34 1 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 OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@@](C)(CC2)C(=O)O)C)C)C(=C)C NPC110107 C5H10O2 102.07 -0.3063 1.79 1.022 2 0 26.3 5 0 7 0 InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 YKYONYBAUNKHLG-UHFFFAOYSA-N CCCOC(=O)C NPC110126 C11H14N2 174.12 -0.191 2.45 1.992 2 1 19.03 4 2 13 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 OCDGBSUVYYVKQZ-UHFFFAOYSA-N CN(Cc1c[nH]c2c1cccc2)C NPC110129 C20H22N6O4S2 474.11 1.3084 2.34 2.863 9 3 206.06 8 4 32 0 InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1 CRISVSOALHAQCE-LKFCYVNXSA-N C[C@@H]1N=C(O)c2csc(n2)[C@H](N=C(O)c2nc(CN=C(c3nc1oc3C)O)sc2)C(C)C NPC110131 C15H24Br2N2O 406.03 2.0615 2.56 3.331 2 0 15.71 14 1 20 0 InChI=1S/C15H24Br2N2O/c1-18(2)7-5-9-20-15-13(16)10-12(11-14(15)17)6-8-19(3)4/h10-11H,5-9H2,1-4H3 LWENJEAGCYZOBC-UHFFFAOYSA-N CN(CCCOc1c(Br)cc(cc1Br)CCN(C)C)C NPC110136 C13H24N2O 224.19 -3.1674 2.56 3.752 3 2 44.62 4 2 16 0 InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) ADFXKUOMJKEIND-UHFFFAOYSA-N OC(=NC1CCCCC1)NC1CCCCC1 NPC110139 C36H58O10 650.40 -1.734 4.32 6.133 10 7 177.14 18 6 46 2 InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29-,30+,32+,33+,34-,35-,36+/m1/s1 OEGYWKLSOORPGU-SZZHKNJGSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC110149 C24H36O5 404.26 -0.0381 3.55 1.6 5 3 94.83 10 4 29 0 InChI=1S/C24H36O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14-17,19-20,26-27,29H,8-11H2,1-6H3/t14-,15+,16-,17+,19+,20-,22+,23-,24+/m1/s1 LUCBGVQZYRKKHI-KFOIKILMSA-N CC(=O)[C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@H](C2(C)C)O)C)C NPC110150 C14H22O3 238.16 0.1434 2.67 1.426 3 2 57.53 6 2 17 0 InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13-,14+/m0/s1 SZSSWPDHIZIMCT-QCZZGDTMSA-N CC([C@@H]1CCC(=O)C2=C1[C@H](O)[C@](CC2)(C)O)C NPC110151 C21H26N2O4 370.19 -1.3615 3.11 1.641 5 4 98.6 10 4 27 0 InChI=1S/C21H26N2O4/c1-20(2,25)13-7-9-21(26,11-24)17(13)19-18-12(8-10-22-19)16-14(23-18)5-4-6-15(16)27-3/h4-6,8,10,13,17,23-26H,7,9,11H2,1-3H3/t13-,17-,21-/m1/s1 NDJNRBQJLNVWPV-QKAVXHIFSA-N OC[C@]1(O)CC[C@H]([C@@H]1c1nccc2c1[nH]c1c2c(OC)ccc1)C(O)(C)C NPC110158 C9H6BrNO 222.96 0.276 2.12 2.753 2 1 32.86 2 2 12 0 InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H WCCLQCBKBPTODV-UHFFFAOYSA-N O=Cc1c[nH]c2c1ccc(c2)Br NPC11017 C23H25NO 331.19 1.483 3.77 5.702 1 0 14.16 4 6 25 1 InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m0/s1 YPSWCORASQDCJM-MFEFFIJZSA-N Cc1cc2c3ccccc3n3c2c2c1O[C@@]1(C)CC[C@H]([C@@H]2C1)C3(C)C NPC110182 C19H17N3O3 335.13 -1.8796 2.89 1.578 5 4 97.98 6 4 25 0 InChI=1S/C19H17N3O3/c1-20-7-6-11-8-21-16-14(11)18(24)15-13(9-22-17(15)19(16)25)10-2-4-12(23)5-3-10/h2-5,8-9,20-23H,6-7H2,1H3 MVUIVMXYMJJTCM-UHFFFAOYSA-N CNCCc1c[nH]c2c1c(=O)c1c(c[nH]c1c2=O)c1ccc(cc1)O NPC110211 C22H30O4 358.21 1.7225 3.44 4.506 3 2 66.76 9 2 26 0 InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3/b15-7+,16-14-/t19-,20+/m1/s1 JDZBITULCWBIMC-IRKMUFJMSA-N C/C/1=CC[C@@H](OC(=O)c2ccc(cc2)O)/C(=C[C@@H](C(CCC1)(C)C)O)/C NPC110214 C15H23Br2Cl 395.99 3.7868 2.78 5.784 0 0 0 6 2 18 1 InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1 ZLKDKQRNGQWCDI-DHMWGJHJSA-N C=C1CC[C@H](C([C@@]21CC[C@]([C@H](C2)Cl)(C)Br)(C)C)Br NPC110228 C17H16O5 300.10 -0.9974 2.78 1.935 1 1 64.99 6 3 22 0 InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1 KFGFEKHSEPSVNO-AWEZNQCLSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC)O NPC110234 C17H32O 252.25 -2.0073 3.22 8.037 1 0 17.07 15 0 18 2 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=CCCCCCCC=O NPC110241 C15H24O2 236.18 2.241 2.89 2.344 2 2 40.46 10 1 17 0 InChI=1S/C15H24O2/c1-6-11(8-16)13-12(7-2)14(3,4)9-15(13,5)10-17/h6-7,16-17H,2,8-10H2,1,3-5H3/b11-6-/t15-/m1/s1 BHNACKMCMDASDB-UJNBGNEJSA-N OC/C(=C/C)/C1=C(C=C)C(C[C@]1(C)CO)(C)C NPC11025 C38H36O14 716.21 -1.471 4.1 5.431 14 3 209.26 20 5 52 3 InChI=1S/C38H36O14/c39-26-11-15-37(46,16-12-26)21-31(43)48-23-28-33(45)34(50-29(41)19-24-7-3-1-4-8-24)35(51-30(42)20-25-9-5-2-6-10-25)36(49-28)52-32(44)22-38(47)17-13-27(40)14-18-38/h1-18,28,33-36,45-47H,19-23H2/t28-,33-,34+,35-,36+/m1/s1 SPQIICSVRHBKJU-SGJBUNNMSA-N O=C1C=CC(C=C1)(O)CC(=O)OC[C@H]1O[C@@H](OC(=O)CC2(O)C=CC(=O)C=C2)[C@@H]([C@H]([C@@H]1O)OC(=O)Cc1ccccc1)OC(=O)Cc1ccccc1 NPC110257 C15H10O5 270.05 -1.3774 2.56 1.897 0 2 72.06 3 4 20 0 InChI=1S/C15H10O5/c16-9-1-2-10(11(17)5-9)13-3-8-4-14-15(19-7-18-14)6-12(8)20-13/h1-6,16-17H,7H2 UACAJEAOMACMMU-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1oc2c(c1)cc1c(c2)OCO1 NPC110264 C9H9N 131.07 1.3187 2.34 3.423 1 0 23.79 2 1 10 0 InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3 OWISXYQFTOYGRO-UHFFFAOYSA-N N#Cc1ccc(c(c1)C)C NPC110294 C28H33NO8 511.22 0.513 3.55 2.43 9 5 167.38 16 3 37 0 InChI=1S/C28H33NO8/c1-7-9-11-13-16(30)18-20(32)15(3)23(33)26(5)21(18)25(4)24(34)19(17(31)14-12-10-8-2)22(29)27(6,35)28(25,36)37-26/h7-14,21,30,33,35-36H,29H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+/t21-,25-,26+,27+,28-/m1/s1 SBJOOLHBCGISRK-XIWQPWFWSA-N C/C=C/C=C/C(=C1/C(=O)C(=C([C@@]2([C@H]1[C@]1(C)C(=O)C(=C([C@]([C@@]1(O2)O)(C)O)N)C(=O)/C=C/C=C/C)C)O)C)/O NPC110303 C25H26O4 390.18 1.8914 3.77 4.73 1 1 55.76 8 4 29 0 InChI=1S/C25H26O4/c1-15(2)5-6-16-11-18(12-17-9-10-25(3,4)29-24(16)17)22-14-21(27)20-8-7-19(26)13-23(20)28-22/h5,7-13,22,26H,6,14H2,1-4H3/t22-/m0/s1 BWSXMPVDLMJKKY-QFIPXVFZSA-N CC(=CCc1cc(cc2c1OC(C)(C)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C NPC110305 C25H28O10 488.17 1.0337 3.11 2.335 9 0 130.87 12 4 35 0 InChI=1S/C25H28O10/c1-11-7-19-22-25(5,35-22)10-15-8-17(24(29)33-15)18(31-13(3)26)9-16(12(2)23(28)30-6)21(20(11)34-19)32-14(4)27/h7-8,15-16,18,21-22H,2,9-10H2,1,3-6H3/t15-,16+,18-,21+,22-,25-/m1/s1 DORQEQXBYZYXMV-WZONMDRTSA-N COC(=O)C(=C)[C@@H]1C[C@@H](OC(=O)C)C2=C[C@@H](OC2=O)C[C@@]2([C@@H](c3oc([C@H]1OC(=O)C)c(C)c3)O2)C NPC110313 C21H20O7 384.12 -0.8587 3 2.507 3 2 102.29 13 2 28 0 InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+ UYEWRTKHKAVRDI-ASVGJQBISA-N COc1cc(/C=C/C(=O)OCC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC110337 C14H19NO4S 297.10 0.0012 2.34 1.287 2 0 72.25 8 2 20 0 InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3 MVOUIYUWRXPNKD-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C(=S)N1CCOCC1 NPC110344 C5H12O 88.09 1.1075 1.9 0.974 1 1 20.23 5 0 6 0 InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3 KPSSIOMAKSHJJG-UHFFFAOYSA-N OCC(C)(C)C NPC110349 C25H28O12 520.16 -2.918 2.89 0.609 6 4 162.6 16 4 37 0 InChI=1S/C25H28O12/c1-31-12-7-15-20(16(8-12)36-25-23(30)22(29)21(28)19(10-26)37-25)13(27)9-14(35-15)11-5-17(32-2)24(34-4)18(6-11)33-3/h5-9,19,21-23,25-26,28-30H,10H2,1-4H3/t19-,21-,22+,23-,25-/m1/s1 DODIZDNNBLHXPJ-FGBFUVBKSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC11035 C42H66O15 810.44 -2.1836 4.43 5.554 15 9 253.13 23 7 57 3 InChI=1S/C42H66O15/c1-19(2)20-9-14-42(37(53)57-35-33(50)31(48)29(46)23(56-35)18-54-34-32(49)30(47)28(45)22(17-43)55-34)16-15-39(4)21(27(20)42)7-8-24-38(3)12-11-26(44)41(6,36(51)52)25(38)10-13-40(24,39)5/h20-35,43-50H,1,7-18H2,2-6H3,(H,51,52)/t20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,38+,39+,40+,41-,42-/m0/s1 AMGIUVYDOOBQHI-JRAIBMKISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC110365 C22H36O6 396.25 -0.5879 3.22 3.469 6 2 85.22 9 4 28 0 InChI=1S/C22H36O6/c1-13-16(25)17(27-14(2)23)18-19(3,4)7-6-8-20(18,5)22(13)10-9-21(28-22)11-15(24)26-12-21/h13,15-18,24-25H,6-12H2,1-5H3/t13-,15-,16-,17-,18+,20+,21-,22-/m1/s1 XUFKRKJXYWRSRT-ZGTRZYGWSA-N CC(=O)O[C@@H]1[C@H](O)[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@]1(O2)CO[C@H](C1)O NPC110373 C11H16O3 196.11 0.9505 2.34 0.952 3 1 46.53 4 2 14 0 InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7?,11-/m1/s1 XEVQXKKKAVVSMW-PLNQYNMKSA-N OC1C[C@@]2(C)OC(=O)C=C2C(C1)(C)C NPC110374 C14H15NO7 309.08 -2.5897 2.12 -0.879 5 5 131.97 5 4 22 0 InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)/t5-,6-,9+,10+,12-/m0/s1 SBTGHBALOCEVOR-GUHAZCHASA-N O[C@H]1C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)N=C(c1c2cc2OCOc2c1O)O NPC110385 C59H94O29 1266.59 -7.5007 4.76 -1.23 29 16 459.35 40 10 88 3 InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 CNHZRRBWLMSLDX-WNHLAMKZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC110396 C8H8O4 168.04 -0.8026 1.9 0.252 4 0 52.6 4 1 12 0 InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 OLBNOBQOQZRLMP-UHFFFAOYSA-N COC1=CC(=O)C=C(C1=O)OC NPC110405 C15H18O3 246.13 0.8821 2.78 1.16 3 0 43.37 2 3 18 0 InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1 DSTJGYCTYZXZNH-DGFVYPATSA-N O=C1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C NPC110416 C19H21NO4 327.15 -0.7202 3 1.51 1 2 62.16 6 4 24 0 InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 JKPISQIIWUONPB-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)O NPC110419 C16H14O5 286.08 -1.3354 2.67 2.109 1 3 86.99 8 2 21 0 InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+ DRDRYGIIYOPBBZ-XBXARRHUSA-N COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1O)O NPC110420 C16H14O3 254.09 0.2064 2.89 4.381 3 0 43.37 5 2 19 0 InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1 RGSUZUQISVAJJF-LBPRGKRZSA-N COC1=CC(=O)C(=CC1=O)[C@H](c1ccccc1)C=C NPC110443 C19H24O6 348.16 0.206 2.89 0.505 6 1 89.9 4 3 25 0 InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15-,16+,17-,19-/m0/s1 OFFWLZVJUHOBDO-JORPYXKZSA-N O=C1C[C@H](C/C=C/2C(=O)O[C@H](C[C@]3(O[C@@H](C1)C(=O)C3)C)[C@H]2O)C(=C)C NPC110454 C34H27Br5N4O8 1013.77 2.7638 3.33 8.812 4 6 189.28 11 4 51 2 InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25+,43-26+ AHBBQQLIUBAPCY-DCRHPOARSA-N O/N=C/1Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)C/C(=NO)/C(=NCCc2ccc(Oc3cc(CCN=C1O)cc(Br)c3O)c(Br)c2)O)O NPC110461 C19H28O3 304.20 1.756 3.22 3.508 3 1 46.53 6 2 22 0 InChI=1S/C19H28O3/c1-14-7-6-8-15(2)18-13-22-19(21)17(16(18)11-10-14)9-4-3-5-12-20/h3,5,7,16-18,20H,2,4,6,8-13H2,1H3/b5-3+,14-7+/t16-,17+,18+/m1/s1 XPGKNDIUGKZTKO-HMEATOBQSA-N OC/C=C/CC[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C NPC110494 C48H78O18 942.52 -4.1031 4.76 2.846 18 11 287.14 27 9 66 2 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 C25H38O3 386.28 1.4586 3.88 7.564 3 1 46.53 6 5 28 1 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 NPC110500 C11H12N2O2 204.09 -1.5048 2.23 -0.96 4 3 79.11 5 2 15 0 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N OC(=O)C(Cc1c[nH]c2c1cccc2)N NPC110533 C3H7NO2S 121.02 -0.6242 1.35 -2.575 3 2 102.12 5 0 7 0 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-N N[C@@H](C(=O)O)CS NPC11056 C21H22O5 354.15 0.2863 3.22 3.909 1 3 86.99 12 2 26 0 InChI=1S/C21H22O5/c1-5-21(2,3)16-10-13(20(26-4)12-19(16)25)6-9-17(23)15-8-7-14(22)11-18(15)24/h5-12,22,24-25H,1H2,2-4H3/b9-6+ UYRRMZSSCNIGNC-RMKNXTFCSA-N C=CC(c1cc(/C=C/C(=O)c2ccc(cc2O)O)c(cc1O)OC)(C)C NPC11060 C17H18O5 302.12 -1.4543 2.78 2.474 0 2 68.15 7 3 22 0 InChI=1S/C17H18O5/c1-20-11-8-16(21-2)12-4-6-15(22-17(12)9-11)10-3-5-13(18)14(19)7-10/h3,5,7-9,15,18-19H,4,6H2,1-2H3/t15-/m0/s1 OQHDHVCMAOKOKY-HNNXBMFYSA-N COc1cc2O[C@@H](CCc2c(c1)OC)c1ccc(c(c1)O)O NPC110602 C56H75N9O10S2 1097.51 -3.9258 5.31 8.006 19 8 336.79 29 6 77 4 InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,76?,77?/m0/s1 MGTCVHJATWUGDT-JVXUKOSASA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C1O)CCS(=O)C)O)CC(C)C)O)CCS(=O)C)CCC2)Cc1c[nH]c2c1cccc2)C NPC110609 C16H16O5 288.10 0.0184 2.67 0.858 3 3 94.83 8 2 21 0 InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1 NEZONWMXZKDMKF-JTQLQIEISA-N CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C NPC110615 C21H35NO 317.27 0.0351 3.55 6.031 2 1 43.09 5 4 23 1 InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 POWBIOMTXFDIOP-SYBPFIFISA-N N[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C NPC11062 C36H44O9 620.30 -0.4328 4.43 4.845 8 1 113.66 14 7 45 0 InChI=1S/C36H44O9/c1-19-23(22-12-13-41-17-22)14-24-29(19)36(5)25(15-28(40-6)44-24)35(4)27(45-33(39)21-10-8-7-9-11-21)16-26(43-20(2)37)34(3)18-42-30(31(34)35)32(36)38/h7-13,17,23-28,30-32,38H,14-16,18H2,1-6H3/t23-,24+,25-,26-,27+,28-,30-,31+,32-,34-,35+,36-/m1/s1 QCDUZQJTCDFJLU-AZOYZBKUSA-N CO[C@@H]1O[C@H]2C[C@H](C(=C2[C@]2([C@H](C1)[C@@]1(C)[C@H](C[C@H]([C@@]3([C@@H]1[C@H]([C@H]2O)OC3)C)OC(=O)C)OC(=O)c1ccccc1)C)C)c1cocc1 NPC110633 C64H104O30 1352.66 -7.3196 5.2 -0.772 30 17 471.74 41 11 94 3 InChI=1S/C64H104O30/c1-24-35(68)40(73)44(77)54(86-24)91-48-29(20-65)88-52(46(79)42(48)75)85-23-30-39(72)41(74)45(78)55(89-30)94-58(82)64-18-16-59(3,4)51(81)34(64)26-10-11-32-61(7)14-13-33(60(5,6)31(61)12-15-63(32,9)62(26,8)17-19-64)90-57-50(38(71)28(67)22-84-57)93-56-47(80)49(36(69)25(2)87-56)92-53-43(76)37(70)27(66)21-83-53/h10,24-25,27-57,65-81H,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+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 ANZUJNAJUBXIKU-WFXPECHOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[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]4[C@@H](C(CC3)(C)C)O)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 NPC110639 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3 UYCWETIUOAGWIL-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(cc2OC)OC NPC110656 C43H72O14 812.49 -2.9013 4.65 3.322 14 9 228.22 25 7 57 2 InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1 GLQYFMRUYWFXGT-ZGFARVGISA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O NPC110657 C30H46O4 470.34 2.4249 4.32 6.382 4 2 74.6 15 4 34 1 InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h10-11,18-19,23-25,32H,8-9,12-17H2,1-7H3,(H,33,34)/t18-,19-,23-,24+,25+,28-,29-,30+/m1/s1 MSMIBGMKDUWCSX-HZAMRZAGSA-N O=C(C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C[C@H](C(=O)O)C NPC110677 C36H22O18 742.08 -6.142 3.44 -0.173 0 11 287.14 17 8 54 1 InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H DRZQFGYIIYNNEC-UHFFFAOYSA-N Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)Oc1c(O)cc(cc1O)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)O)O)O NPC110699 C40H42O12 714.27 -1.455 4.54 5.81 4 4 170.44 27 4 52 2 InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1 MOFDLYLEJWQRHD-KYHQCPCQSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O NPC110700 C58H88O27 1216.55 -4.9479 4.87 1.416 27 13 423.57 38 9 85 3 InChI=1S/C58H88O27/c1-9-10-34(66)81-46-47(78-24(2)62)58(23-61)26(17-53(46,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)65)80-52-45(85-50-40(72)38(70)37(69)29(19-59)79-50)42(41(73)43(83-52)48(74)75)82-51-44(36(68)28(64)21-77-51)84-49-39(71)35(67)27(63)20-76-49/h9-11,22,26-33,35-47,49-52,59,61,63-65,67-73H,12-21,23H2,1-8H3,(H,74,75)/b10-9-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1 ZYXKWKYFPFVOAL-WUXQPFAESA-N C/C=CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)[C@@H]2CC1(C)C)C NPC110701 C17H26O11 406.15 -3.6397 2.12 -0.97 11 6 175.37 13 3 28 2 InChI=1S/C17H26O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1 MLTZHVBDDNOQNM-SUXXVOEXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@H](C)C[C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC110704 C8H6O3 150.03 -0.5036 2.01 2.32 3 1 54.37 3 1 11 0 InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) FAQJJMHZNSSFSM-UHFFFAOYSA-N O=C(c1ccccc1)C(=O)O NPC110710 C35H64O7 596.47 -8.338 4.54 8.451 7 4 116.45 32 2 42 2 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 XNODZYPOIPVPRF-CGWDHHCXSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC110725 C20H24O3 312.17 1.827 3.33 3.502 3 1 54.37 7 3 23 0 InChI=1S/C20H24O3/c1-11(2)14-8-12-6-7-15-19(3,4)9-13(21)10-20(15,5)16(12)18(23)17(14)22/h6-8,11,23H,9-10H2,1-5H3/t20-/m1/s1 VRXNUYDBZCMQCD-HXUWFJFHSA-N O=C1CC(C)(C)C2=CC=C3C(=C(O)C(=O)C(=C3)C(C)C)[C@@]2(C1)C NPC110732 C17H24O2 260.18 -0.1693 3.11 4.183 2 2 40.46 11 0 19 0 InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1 UYZBGAFJAALREV-WHLLTAFYSA-N CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O NPC110741 C22H24N2O2 348.18 2.1856 3.44 5.224 2 1 55.24 10 3 26 1 InChI=1S/C22H24N2O2/c1-15(2)7-4-8-16(3)13-14-26-20-12-6-10-18-22(20)24-17-9-5-11-19(25)21(17)23-18/h5-7,9-13,25H,4,8,14H2,1-3H3/b16-13+ GTZWCZPREISNMM-DTQAZKPQSA-N C/C(=CCOc1cccc2c1nc1cccc(c1n2)O)/CCC=C(C)C NPC110763 C22H26O7 402.17 -0.8411 3.11 2.09 1 2 86.61 10 4 29 0 InChI=1S/C22H26O7/c1-10-6-12-7-15-20(29-9-28-15)21(26-4)16(12)17-13(18(24)11(10)2)8-14(23)19(25-3)22(17)27-5/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18+/m0/s1 MRIJYJFSLKIHCK-LDLUMPKVSA-N COc1c2c(cc(c1OC)O)[C@H](O)[C@@H](C)[C@H](Cc1c2c(OC)c2c(c1)OCO2)C NPC110764 C9H12O3 168.08 -1.5949 2.12 0.995 1 3 60.69 6 1 12 0 InChI=1S/C9H12O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h3-4,6,10-12H,1-2,5H2 DPTPQXXDBLPEOP-UHFFFAOYSA-N OCCCc1ccc(c(c1)O)O NPC110776 C17H14O5 298.08 -0.9045 2.78 3.114 2 2 83.83 5 3 22 0 InChI=1S/C17H14O5/c1-9-15(20)11(8-18)16(21)14-12(19)7-13(22-17(9)14)10-5-3-2-4-6-10/h2-6,8,13,20-21H,7H2,1H3/t13-/m0/s1 OPZHOLABNKMTHG-ZDUSSCGKSA-N O=Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1 NPC110778 C29H50O4 462.37 0.0221 4.21 5.894 4 4 80.92 15 4 33 1 InChI=1S/C29H50O4/c1-16(19(4)18(3)15-30)11-17(2)23-14-26(33)27-21-13-25(32)24-12-20(31)7-9-28(24,5)22(21)8-10-29(23,27)6/h11,17-27,30-33H,7-10,12-15H2,1-6H3/b16-11+/t17-,18+,19+,20+,21-,22+,23-,24-,25+,26-,27-,28-,29-/m1/s1 GEUZMMXOSWUBAU-XWKDZGFSSA-N OC[C@@H]([C@H](/C(=C/[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)/C)C)C NPC110780 C20H30O2 302.22 0.8251 3.44 4.346 2 1 37.3 4 4 22 0 InChI=1S/C20H30O2/c1-12-11-20-14(7-6-13(12)17(20)22)19(4)9-5-8-18(2,3)15(19)10-16(20)21/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17+,19-,20-/m1/s1 FKUNRSJLNKRKMY-QAINLGQKSA-N C=C1C[C@]23[C@H]([C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2=O)C(C)(C)CCC1)C)O NPC110799 C20H32O 288.25 2.2745 3.55 5.558 1 1 20.23 6 3 21 1 InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,16-17,21H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1 UPEXJUYHODZFMO-QGZVKYPTSA-N C=C[C@@]1(C)CCC2=C(C1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O NPC1108 C24H28O4 380.20 0.1056 3.66 4.443 4 0 52.6 6 5 28 0 InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1 TYSOMZQRYGBSKN-DRQJQJQISA-N CCC/C=C/1OC(=O)C2=C1CC[C@H]1[C@@H]2[C@]2([C@H]1CCC)OC(=O)C1=C2CCC=C1 NPC110800 C7H3Br3O3 371.76 1.5534 1.57 2.252 1 2 57.53 6 1 13 0 InChI=1S/C7H3Br3O3/c8-3-2(1-11)4(9)6(12)7(13)5(3)10/h1,12-13H KZJVMYOEIYAKSP-UHFFFAOYSA-N O=Cc1c(Br)c(O)c(c(c1Br)Br)O NPC110810 C15H12O6 288.06 -1.5966 2.45 0.509 3 4 107.22 7 3 21 0 InChI=1S/C15H12O6/c1-5-3-6(16)10-12-9(5)7(17)4-8(18)11(12)14(20)15(21-2)13(10)19/h3-4,16-19H,1-2H3 QAPJKCNKHLDDAK-UHFFFAOYSA-N COC1=C(O)c2c(O)cc(c3c2c(C1=O)c(O)cc3O)C NPC110813 C45H70O10 770.50 1.1992 5.31 13.074 10 4 151.98 39 1 55 2 InChI=1S/C45H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20,22,24-27,38-39,42-46,49-51H,3-4,6,9,12,15,19,21,23,28-37H2,1-2H3/b7-5-,10-8-,13-11-,16-14-,18-17-,22-20-,26-24-,27-25-/t38-,39-,42+,43+,44-,45-/m1/s1 SHAALCCXWADAJS-GSJBGMJQSA-N CCC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC NPC110861 C35H52O7 584.37 2.0882 4.54 6.23 7 3 113.29 15 4 42 1 InChI=1S/C35H52O7/c1-20(2)17-25(36)42-27-26(37)29(3,4)18-22-21-9-10-24-32(8,31(21,7)13-15-34(22,27)28(38)39)12-11-23-30(5,6)35(40)16-14-33(23,24)19-41-35/h9,17,22-24,26-27,37,40H,10-16,18-19H2,1-8H3,(H,38,39)/t22-,23-,24-,26+,27+,31+,32+,33+,34-,35-/m0/s1 KPSMFSYYZXYOOL-XCLXVHELSA-N CC(=CC(=O)O[C@@H]1[C@@H](O)C(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)C NPC110875 C13H15NO2 217.11 -0.4271 2.56 1.018 3 0 29.54 0 4 16 0 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1 SWZMSZQQJRKFBP-WZRBSPASSA-N O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1 NPC110882 C40H38O10 678.25 -1.046 4.76 4.463 2 8 195.98 20 5 50 1 InChI=1S/C40H38O10/c1-20(2)4-9-27-34(46)16-23(17-35(27)47)39(49)37-29(26-10-8-25(42)19-36(26)48)14-21(3)15-30(37)38-32(44)13-11-28(40(38)50)31(43)12-6-22-5-7-24(41)18-33(22)45/h4-8,10-13,15-19,29-30,37,41-42,44-48,50H,9,14H2,1-3H3/b12-6+/t29-,30+,37-/m1/s1 BDUDECZOBBDZCJ-CQZGAYFHSA-N CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C NPC110884 C7H16O 116.12 -1.5601 2.12 2.449 1 1 20.23 7 0 8 0 InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3 CETWDUZRCINIHU-UHFFFAOYSA-N CCCCCC(O)C NPC11089 C16H18O4 274.12 -0.3206 2.78 2.487 2 1 47.92 6 3 20 0 InChI=1S/C16H18O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-8,14,17H,9H2,1-3H3/t14-/m1/s1 SOTPZHKVANVGAN-CQSZACIVSA-N COc1cc2C[C@@H](Oc2c2c1C=COC=C2)C(O)(C)C NPC110897 C17H23ClO4 326.13 1.4517 2.78 3.618 4 0 52.6 7 3 22 0 InChI=1S/C17H23ClO4/c1-9(19)22-13-12(18)11-10(8-21-15(11)20)17(4)7-5-6-16(2,3)14(13)17/h12-14H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1 VSZWKJIFSQDWII-QDEZUTFSSA-N CC(=O)O[C@@H]1[C@@H](Cl)C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)COC2=O NPC110899 C9H10O5 198.05 -0.8037 1.9 0.182 2 2 75.99 7 1 14 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 NPC110911 C6H14 86.11 0.5918 2.12 3.693 0 0 0 5 0 6 0 InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 AFABGHUZZDYHJO-UHFFFAOYSA-N CCCC(C)C NPC110923 C30H48O3 456.36 2.4158 4.43 10.466 3 2 57.53 13 5 33 1 InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 CYHOTEDWAOHQLA-AKGXXHIGSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CC/C=C(/C(=O)O)C NPC110937 C36H52O7 596.37 3.9978 4.65 6.958 7 0 95.97 22 3 43 2 InChI=1S/C36H52O7/c1-22(2)14-15-29(42-26(6)38)23(3)12-11-13-24(4)33-28(40)20-31-34(8)19-17-32(43-27(7)39)36(10,21-41-25(5)37)30(34)16-18-35(31,33)9/h11-14,29-32H,15-21H2,1-10H3/b13-11+,23-12+,33-24+/t29-,30+,31-,32+,34-,35-,36+/m0/s1 BKYTUKQTWNSKPW-PSUFSJHHSA-N CC(=O)OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@]1([C@H]2CC(=O)/C/1=C(C=CC=C([C@@H](OC(=O)C)CC=C(C)C)/C)/C)C)C)OC(=O)C NPC110941 C28H32O16 624.17 -5.7305 2.78 -1.098 11 9 254.52 18 5 44 2 InChI=1S/C28H32O16/c1-9-16(31)20(35)22(37)27(41-9)40-8-14-17(32)21(36)23(38)28(43-14)44-26-19(34)15-13(7-12(30)25(39-2)18(15)33)42-24(26)10-3-5-11(29)6-4-10/h3-7,9,14,16-17,20-23,27-33,35-38H,8H2,1-2H3/t9-,14+,16-,17+,20+,21-,22+,23+,27+,28-/m0/s1 FPVLVSUOCXHCMR-FPHOCJSOSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC110958 C20H18O6 354.11 -0.4933 3 3.307 2 0 63.22 4 5 26 0 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1 DDWGQGZPYDSYEL-CABCVRRESA-N O=C1OC[C@H]([C@@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC110969 C21H20O4 336.14 0.8617 3.33 4.519 1 1 55.76 8 3 25 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 COc1cc2oc(cc(=O)c2cc1CC=C(C)C)c1ccc(cc1)O NPC110989 C20H26O6 362.17 1.0165 3 1.11 6 1 89.9 9 3 26 0 InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1 DLISCHVYLYGCNV-HJDABSCOSA-N CC(=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C NPC111015 C27H44O5 448.32 -0.7829 3.88 2.702 5 4 97.99 14 4 32 0 InChI=1S/C27H44O5/c1-15(14-28)5-8-22(30)16(2)25-23(31)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(32)27(21,25)4/h11,15-16,19-25,28,30-32H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1 HWRWJKSMHUEDGF-NXAZENBPSA-N OC[C@@H](CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)O)C NPC111088 C14H14O3 230.09 0.0032 2.67 3.75 2 1 46.53 6 2 17 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 COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C NPC1111 C25H43NO6 453.31 -0.2189 3.44 2.465 7 1 85.3 13 2 32 0 InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 DZGHWPQKGWXOHD-NHLONWFASA-N CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@H](C(=O)/C=C/[C@H]1C)C NPC111108 C15H22O3 250.16 0.1434 2.78 3.297 3 3 60.69 8 2 18 0 InChI=1S/C15H22O3/c1-8(2)10-6-5-9(3)12-11(16)7-15(4,18)14(17)13(10)12/h5-6,8,11,14,16-18H,7H2,1-4H3/t11-,14+,15-/m1/s1 CFKUXGMWJIWBHI-BYCMXARLSA-N O[C@H]1c2c(ccc(c2[C@@H](C[C@@]1(C)O)O)C)C(C)C NPC111110 C30H48O4 472.36 1.0391 4.32 9.166 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 HQGWITLOHQUPBL-LMZUXBMISA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C NPC111112 C30H18O10 538.09 -3.769 3.66 2.302 2 6 173.98 9 6 40 1 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H BORWSEZUWHQTOK-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O NPC111114 C15H18O5 278.12 -0.2523 2.56 -0.353 5 1 80.67 7 2 20 0 InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12+,13-,15+/m0/s1 RTOGTHJTQOMSQZ-QMPIGLIWSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1C(=O)C=C[C@@]1(C)O NPC111132 C5H9N3 111.08 -1.4467 1.68 -0.453 3 2 54.7 3 1 8 0 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N NCCc1cnc[nH]1 NPC111134 C56H42O12 906.27 -4.809 6.3 8.796 0 10 220.76 17 11 68 2 InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1 XAXVWWYPKOGXSY-DBHYGPPCSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(ccc2O)/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O NPC111162 C22H29NO6 403.20 -2.297 3.11 1.971 7 1 77.46 9 5 29 0 InChI=1S/C22H29NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,24H,5-9H2,1-4H3/b19-18-/t10-,12-,13-,14-,15-,16+,21-,22+/m0/s1 WXCVDEUJZBRYIT-DOKLQMRDSA-N CC[C@@H](C[C@]12[C@@H]3C[C@@H]4N1CC[C@@H]2[C@]1(O3)[C@@H]4[C@@H](/C(=C2/OC(=O)C(=C2OC)C)/O1)C)O NPC111187 C28H46O4 446.34 1.2071 4.1 5.966 4 2 70.06 15 4 32 1 InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17,19-24,29-30H,3,7-16H2,1-2,4-6H3/t19-,20+,21+,22-,23+,24-,26-,27-,28-/m1/s1 NKDBUQIVVQRQDP-RZHVVHHFSA-N OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1C[C@H]2O[C@]32[C@](C1=O)(C)CC[C@@H](C3)O)[C@@H](CCC(=C)C(C)C)C NPC111201 C18H16O7 344.09 -1.4263 2.67 -0.526 4 2 117.97 8 3 25 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 NPC111214 C30H46O7 518.32 0.1934 3.99 4.934 7 5 135.29 13 5 37 0 InChI=1S/C30H46O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(20(30)22(25)33)7-8-18-26(3)15-17(31)21(32)29(6,23(34)35)19(26)9-10-28(18,27)5/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m1/s1 BBJQJXRZAZWPBL-SOTYDYGCSA-N O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C NPC111225 C10H8O3 176.05 -0.134 2.23 1.758 1 0 35.53 2 2 13 0 InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+ HZUFMSJUNLSDSZ-OWOJBTEDSA-N O=C/C=C/c1ccc2c(c1)OCO2 NPC111233 C8H11N 121.09 0.5341 2.23 2.412 1 1 26.02 3 1 9 0 InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 CZZZABOKJQXEBO-UHFFFAOYSA-N Cc1ccc(c(c1)C)N NPC111234 C29H50O 414.39 2.3748 4.54 11.667 1 1 20.23 12 4 30 1 InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 BTBRBCIRTOKWDH-CNDFOAKRSA-N C=C(C(C)C)CC[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]2C)O)C NPC111247 C20H26O7 378.17 -2.4021 2.89 1.128 3 4 108.61 16 2 27 0 InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1 DBIKJXXBCAHHMC-WOJBJXKFSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO NPC11126 C15H17N3O2 271.13 -1.235 2.56 1.582 5 2 68.69 5 3 20 0 InChI=1S/C15H17N3O2/c1-9-14(19)17-13(15(20)18(9)2)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,13,16H,7H2,1-2H3,(H,17,19)/t9-,13-/m0/s1 SSFZVWKVKADKHZ-ZANVPECISA-N OC1=N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N([C@H]1C)C NPC111273 C15H20O4 264.14 0.082 2.67 1.48 4 1 59.06 4 4 19 0 InChI=1S/C15H20O4/c1-8-3-4-12-15(19-12)6-11-9(5-14(8,15)2)10(7-16)13(17)18-11/h8,11-12,16H,3-7H2,1-2H3/t8-,11+,12-,14+,15-/m0/s1 DPBMMKXQWPJGBQ-JCEYZCGSSA-N OCC1=C2C[C@]3(C)[C@@H](C)CC[C@H]4[C@]3(C[C@H]2OC1=O)O4 NPC111275 C10H9NO2 175.06 -0.6254 2.23 1.679 3 2 53.09 3 2 13 0 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(=O)Cc1c[nH]c2c1cccc2 NPC111292 C20H24O8 392.15 0.3296 2.78 0.02 8 2 119.36 11 2 28 0 InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1 FZALQGCQQJLGKE-BBNZOYGDSA-N COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C[C@]2([C@@H]([C@H]1O)C(=C)C(=O)OC2)C=C NPC11130 C20H38O 294.29 2.1834 3.55 8.585 1 1 20.23 14 1 21 1 InChI=1S/C20H38O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h13,16,18-19,21H,6-12,14-15H2,1-5H3/b17-13+/t16?,18-,19-/m0/s1 UDNYCQANCWSNDB-MBNCDAFSSA-N OC/C=C(/CCCC(CC[C@H]1[C@@H](C)CCCC1(C)C)C)C NPC111323 C30H42O7 514.29 0.7877 3.99 2.664 7 4 132.13 16 4 37 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 OC1=C[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 NPC111341 C22H20O8 412.12 -2.526 3 1.172 4 3 122.52 8 4 30 0 InChI=1S/C22H20O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,18,21,23,25,27H,9H2,1-2H3/t10-,18-,21-/m1/s1 CFHMTDWOLGJZEJ-LMCQJGHKSA-N COc1cc(O)c2c(c1[C@H]1CC(=O)[C@@H]([C@H](O1)C)O)oc(cc2=O)c1ccc(cc1)O NPC111347 C14H14O3 230.09 1.028 2.67 3.123 1 0 35.53 2 3 17 0 InChI=1S/C14H14O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-4,7-8H,5-6H2,1-2H3 OHVLVQZSSLHFMS-UHFFFAOYSA-N CC1(C)CCc2c(O1)cc1c(c2)ccc(=O)o1 NPC111348 C26H40O7 464.28 -0.3195 3.55 3.601 7 1 99.13 14 3 33 0 InChI=1S/C26H40O7/c1-8-9-20(30)33-25(6)11-10-17(28)15(4)12-19-23-22(24(25)31-19)21(14(2)3)18(29)13-26(23,7)32-16(5)27/h14,18-19,21-24,29H,4,8-13H2,1-3,5-7H3/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1 NEIALRFHJMHJQG-ZJQCGQFWSA-N CCCC(=O)O[C@]1(C)CCC(=O)C(=C)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](O)C[C@@]([C@H]21)(C)OC(=O)C NPC111409 C15H22O4 266.15 -0.5513 2.67 0.439 4 2 66.76 4 3 19 0 InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1 LWHRXFOPIDTJSG-PFKAGXPPSA-N C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C NPC111422 C21H22O6 370.14 1.8371 3.11 2.047 4 2 100.9 12 2 27 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 NPC111428 C38H45N7O7 711.34 -2.571 4.1 7.6 14 6 215.06 16 4 52 3 InChI=1S/C38H45N7O7/c1-44-30(21-26-14-8-4-9-15-26)35(49)41-24-34(48)43-29(20-25-12-6-3-7-13-25)38(52)45(2)31(22-27-16-10-5-11-17-27)36(50)40-23-33(47)42-28(37(44)51)18-19-32(39)46/h3-17,28-31H,18-24H2,1-2H3,(H2,39,46)(H,40,50)(H,41,49)(H,42,47)(H,43,48)/t28-,29-,30-,31-/m0/s1 UTVCBQCZOQNCAY-ORYMTKCHSA-N OC(=N)CC[C@@H]1N=C(O)CN=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](N=C(CN=C([C@@H](N(C1=O)C)Cc1ccccc1)O)O)Cc1ccccc1 NPC111466 C63H94O25 1250.61 -4.7006 5.64 5.543 25 14 400.43 38 10 88 4 InChI=1S/C63H94O25/c1-58(2)23-31-30-14-15-37-60(5)19-18-38(59(3,4)36(60)17-20-62(37,7)61(30,6)21-22-63(31,57(78)79)24-39(58)84-40(68)16-13-29-11-9-8-10-12-29)85-55-51(46(74)42(70)33(26-65)82-55)88-54-49(77)50(44(72)35(28-67)81-54)86-56-52(47(75)43(71)34(27-66)83-56)87-53-48(76)45(73)41(69)32(25-64)80-53/h8-14,16,31-39,41-56,64-67,69-77H,15,17-28H2,1-7H3,(H,78,79)/b16-13+/t31-,32+,33+,34+,35+,36-,37+,38-,39-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,53-,54-,55-,56-,60-,61+,62+,63+/m0/s1 IYKPELJBFODWHJ-FWMZTCOGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H](C2)OC(=O)/C=C/c2ccccc2)C(=O)O)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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC11147 C24H29NO4 395.21 -0.6582 3.55 3.306 1 0 40.16 10 4 29 0 InChI=1S/C24H29NO4/c1-26-21-9-7-16(12-23(21)28-3)19-14-18-6-5-11-25(18)15-20(19)17-8-10-22(27-2)24(13-17)29-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/t18-/m1/s1 MXMHNOVMTJDCLE-GOSISDBHSA-N COc1ccc(cc1OC)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC NPC111474 C8H8O2 136.05 1.0874 2.12 0.134 2 0 34.14 2 1 10 0 InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3 MYKLQMNSFPAPLZ-UHFFFAOYSA-N CC1=CC(=O)C(=CC1=O)C NPC111485 C19H19NO4 325.13 -0.6753 3 1.993 1 1 51.16 4 5 24 0 InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1 TZJNFQHUSMXCIT-GJZGRUSLSA-N COc1cc2C[C@@H]3N([C@H](c2cc1O)Cc1c3cc2OCOc2c1)C NPC11149 C22H26N2O4 382.19 -0.9836 3.22 1.139 6 1 70.08 3 4 28 0 InChI=1S/C22H26N2O4/c1-3-13-11-23(2)9-8-22-16-6-4-5-7-17(16)24-19(22)15(14(13)10-18(22)25)12-28-21(27)20(24)26/h3-7,14-15,19,21,27H,8-12H2,1-2H3/b13-3-/t14-,15+,19-,21-,22+/m0/s1 BLJOXWGKDCMTMU-PGBKOQGOSA-N C/C=C1/CN(C)CC[C@@]23C(=O)C[C@@H]1[C@H]1CO[C@@H](C(=O)N([C@H]21)c1c3cccc1)O NPC111490 C34H26O23 802.09 -6.863 2.67 -1.597 11 14 397.65 20 6 57 2 InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1 AJIFASHLGBHDDS-GEFDNOIESA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O NPC111492 C22H18N4O5 418.13 2.7064 2.89 7.114 2 1 131.33 11 3 31 1 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 N#Cc1ccc(cc1)Nc1cc(Oc2c(C)cc(cc2C)C)c(cc1N(=O)=O)N(=O)=O NPC11150 C6H6 78.05 0 2.12 4.062 0 0 0 0 1 6 0 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N c1ccccc1 NPC111524 C20H30O5 350.21 -1.0672 3.11 0.089 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1 FURKNFFYNZCRQG-AMIFZCDKSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)C[C@@H](C1(C)C)O NPC111536 C21H20O10 432.11 -3.0134 2.67 -0.444 7 6 173.98 10 4 31 1 InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 UBVJENDWBOVRBS-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)cc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC111566 C22H24Br4N10O2 775.88 -1.3105 2.12 5.094 12 10 185.6 17 4 38 4 InChI=1S/C22H24Br4N10O2/c23-10-6-13(32-17(10)25)19(37)29-4-1-2-12-16(36-22(28)34-12)9(15-8-31-21(27)35-15)3-5-30-20(38)14-7-11(24)18(26)33-14/h6-9,32-33H,1-5H2,(H,29,37)(H,30,38)(H3,27,31,35)(H3,28,34,36)/t9-/m0/s1 MXRBWEXRDANRHZ-VIFPVBQESA-N N=c1[nH]cc([nH]1)[C@@H](c1[nH]c(=N)[nH]c1CCCNC(=O)c1[nH]c(c(c1)Br)Br)CCNC(=O)c1[nH]c(c(c1)Br)Br NPC111567 C44H83NO9 769.61 -8.6748 5.2 14.105 10 7 172.43 45 1 54 3 InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22-,32-30+/t36-,37+,38+,39+,40+,41-,42+,44+/m0/s1 DCBUKXJYPRDHOR-KHIUKKABSA-N CCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=CCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC111582 C32H54O5 518.40 1.2038 4.43 7.794 5 2 75.99 15 5 37 1 InChI=1S/C32H54O5/c1-19(33)36-21-18-23-29(6)14-12-24(34)27(2,3)22(29)11-16-30(23,7)31(8)15-10-20(26(21)31)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22-,23+,24+,25+,26-,29-,30+,31+,32-/m0/s1 YJMRWBFGYRRLNZ-SYURTPLQSA-N CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)O NPC111585 C32H50O4 498.37 3.7287 4.54 8.861 4 1 63.6 16 4 36 1 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+/m1/s1 FIWGZIBLJWZUEA-CAHOJKFZSA-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 NPC111586 C29H37NO5 479.27 0.1454 3.99 5.958 6 3 99.35 8 4 35 1 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/h4-6,8,11-12,14-16,18,22-24,26-27,31,33H,7,9-10,13,17H2,1-3H3,(H,30,34)/b14-8+,16-15+/t18-,22-,23+,24+,26+,27-,29-/m1/s1 SEJHGGVKMSZDDH-ZQLHMVIYSA-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]3[C@@H](N=C2O)Cc1ccccc1)C)C NPC111602 C22H28N2O3 368.21 -0.7897 3.33 3.811 5 1 54.56 8 4 27 0 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1 NMLUOJBSAYAYEM-AZQGJTAVSA-N CO/C=C([C@H]1C[C@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC NPC111624 C12H9N3O 211.07 -0.0171 2.34 2.03 3 0 58.8 3 2 16 0 InChI=1S/C12H9N3O/c1-16-10-6-9(8-13)15-12(7-10)11-4-2-3-5-14-11/h2-7H,1H3 UEBDZDZLEVYUEC-UHFFFAOYSA-N COc1cc(C#N)nc(c1)c1ccccn1 NPC111635 C17H16O6 316.09 -0.7542 2.67 2.477 1 2 85.22 10 2 23 0 InChI=1S/C17H16O6/c1-21-14-8-11(9-15(22-2)17(14)20)6-7-16(19)23-13-5-3-4-12(18)10-13/h3-10,18,20H,1-2H3/b7-6+ WFGSIANPCBELDA-VOTSOKGWSA-N COc1cc(/C=C/C(=O)Oc2cccc(c2)O)cc(c1O)OC NPC111655 C22H22O5 366.15 -0.6675 3.33 3.985 0 1 57.15 11 3 27 0 InChI=1S/C22H22O5/c1-24-16-9-5-14(6-10-16)18-13-19(23)20(22(27-4)21(18)26-3)15-7-11-17(25-2)12-8-15/h5-13,23H,1-4H3 PWJWVNUGXDCMKF-UHFFFAOYSA-N COc1ccc(cc1)c1cc(O)c(c(c1OC)OC)c1ccc(cc1)OC NPC111684 C29H40O5 468.29 1.0881 4.1 6.389 5 0 69.67 9 5 34 1 InChI=1S/C29H40O5/c1-17-5-10-26(34-27(17)32)18(2)23-8-9-25-22-7-6-20-15-21(31)11-13-28(20,4)24(22)12-14-29(23,25)16-33-19(3)30/h11,13,15,17-18,22-26H,5-10,12,14,16H2,1-4H3/t17-,18-,22+,23+,24-,25-,26+,28-,29-/m0/s1 KMDRJFYWGCLAGL-NXAGNEQWSA-N CC(=O)OC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]([C@H]1CC[C@@H](C(=O)O1)C)C)CCC1=CC(=O)C=C[C@]31C NPC111686 C6H11NO 113.08 -1.1234 1.9 0.822 2 1 32.59 1 1 8 0 InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) JBKVHLHDHHXQEQ-UHFFFAOYSA-N OC1=NCCCCC1 NPC111723 C36H53Cl3O6 686.29 -2.0229 4.43 9.154 2 6 121.38 19 2 45 2 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 C15H9ClO2 256.03 0.3474 2.78 5.096 1 0 26.3 2 3 18 1 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 Clc1ccc(cc1)/C=C/1Oc2c(C1=O)cccc2 NPC111732 C31H33NO13 627.20 -4.6754 3.33 2.9 13 6 227.22 19 4 45 3 InChI=1S/C31H33NO13/c1-2-19-20(21(28(39)40)15-43-30(19)45-31-26(36)25(35)24(34)23(14-33)44-31)9-8-17-10-18(27(37)38)13-32(12-17)22(29(41)42)11-16-6-4-3-5-7-16/h2-10,12-13,15,19-20,22-26,30-31,33-36H,1,11,14H2,(H2-,37,38,39,40,41,42)/b9-8+/t19-,20+,22-,23-,24-,25+,26-,30+,31+/m1/s1 TYCHKAUZEONICT-LADCKBOFSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@@H](C(=O)[O-])Cc1ccccc1)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC111785 C21H24O9 420.14 -2.3385 2.78 2.318 7 4 134.91 13 3 30 0 InChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1 UFMHRCWIOQTPRQ-GQUPQBGVSA-N OCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O NPC111786 C25H26O5 406.18 1.4311 3.66 3.767 1 2 75.99 9 4 30 0 InChI=1S/C25H26O5/c1-14(2)5-6-15-9-17(10-16-7-8-25(3,4)30-24(15)16)21-13-20(28)23-19(27)11-18(26)12-22(23)29-21/h5,7-12,21,26-27H,6,13H2,1-4H3/t21-/m0/s1 CKTMJKHXYHXNKU-NRFANRHFSA-N CC(=CCc1cc(cc2c1OC(C)(C)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC111834 C24H36O8 452.24 -1.2566 3.22 0.469 8 4 133.52 13 4 32 0 InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)16(31-11(2)25)8-15(28)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1 HECWDTDKEDBDEH-XGNFGCHASA-N CC(=O)O[C@H]1C[C@H](O)C([C@@H]2[C@]1(C)[C@@H]1[C@@H](O)C[C@@H]3C[C@]1([C@H](O)C3=C)[C@H]([C@@H]2O)OC(=O)C)(C)C NPC111845 C20H28O3 316.20 0.3156 3.33 5.549 1 2 57.53 8 3 23 1 InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1 GDLRDIDXYBIPFY-YWZLYKJASA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C NPC111882 C6H12O5 164.07 -2.8415 1.57 -1.286 5 5 101.15 5 1 11 0 InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 IMPKVMRTXBRHRB-MBMOQRBOSA-N O[C@@H]1C[C@@H](O)[C@@H](C([C@H]1O)O)O NPC111883 C30H48O4 472.36 1.5315 4.32 3.476 4 1 55.76 12 4 34 0 InChI=1S/C30H48O4/c1-19-9-13-25-29(7,17-15-23(31)27(3,4)33-25)21(19)11-12-22-20(2)10-14-26-30(22,8)18-16-24(32)28(5,6)34-26/h23,25-26,31H,9-18H2,1-8H3/t23-,25+,26+,29+,30+/m1/s1 QIHDWGQIJFJMLV-NEIAQIOGSA-N CC1=C(CCC2=C(C)CC[C@H]3[C@@]2(C)CCC(=O)C(O3)(C)C)[C@]2([C@H](CC1)OC([C@@H](CC2)O)(C)C)C NPC111888 C8H8O4 168.04 -0.7519 1.9 0.626 2 2 66.76 5 1 12 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 NPC111929 C21H20O10 432.11 -3.9318 2.67 0.883 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 SOSLMHZOJATCCP-AEIZVZFYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC111952 C26H36O8 476.24 0.6198 3.44 2.053 8 1 116.2 14 3 34 0 InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1 NRJCBPQELYLDFN-VCTMJJASSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)C(=O)C[C@H](C2(C)C)C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O NPC111969 C17H14O6 314.08 -1.7526 2.67 -0.099 1 3 96.22 5 4 23 0 InChI=1S/C17H14O6/c1-22-13-5-10-8(2-11(13)19)6-17(10)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3/t17-/m0/s1 CIUPXTYTXDYKRQ-KRWDZBQOSA-N COc1cc2c(cc1O)C[C@@]12COc2c(C1=O)c(O)cc(c2)O NPC112 C35H46O18 754.27 -5.0844 3.33 -0.502 15 10 283.98 25 5 53 3 InChI=1S/C35H46O18/c1-15-24(41)25(42)27(44)34(48-15)52-30-16(2)49-35(28(45)26(30)43)53-32-29(46)33(47-12-11-17-3-7-19(37)8-4-17)50-22(14-36)31(32)51-23(40)10-6-18-5-9-20(38)21(39)13-18/h3-10,13,15-16,22,24-39,41-46H,11-12,14H2,1-2H3/b10-6+/t15-,16-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1 SQXKPAMOLXJEEU-FVCUGLHDSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC112009 C30H48O4 472.36 2.3314 4.32 8.751 4 2 66.76 12 5 34 1 InChI=1S/C30H48O4/c1-26(2,33)17-18-16-20(25(32)34-18)19-10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h16,18-19,21-24,31,33H,8-15,17H2,1-7H3/t18-,19-,21-,22+,23-,24+,28+,29-,30-/m1/s1 QDAUOBHGLHSXJU-CFJKEVLMSA-N O=C1O[C@H](C=C1[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC(O)(C)C NPC112038 C20H24O9 408.14 -2.2632 2.67 -1.282 9 5 153.75 7 5 29 0 InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1 UCUWZJWAQQRCOR-AIMGAIMTSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H](C3=C)O)O)O)C)O NPC112068 C9H10O5 198.05 -0.9612 1.9 0.413 2 2 75.99 7 1 14 0 InChI=1S/C9H10O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,10-11H,1-2H3 LVVUKXKEXOTUPV-UHFFFAOYSA-N COC(=O)c1cc(OC)c(c(c1)O)O NPC112135 C13H14O5 250.08 0.2763 2.34 1.663 3 2 83.83 9 1 18 0 InChI=1S/C13H14O5/c1-7(2)4-10(14)9-5-8(13(17)18-3)6-11(15)12(9)16/h4-6,15-16H,1-3H3 KPPDNWSCOKXHFG-UHFFFAOYSA-N COC(=O)c1cc(O)c(c(c1)C(=O)C=C(C)C)O NPC11216 C27H44O3 416.33 0.8496 4.1 7.677 3 3 60.69 12 4 30 1 InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h6,8,15,17-19,21-24,28-30H,7,9-14,16H2,1-5H3/b8-6+/t18-,19+,21-,22+,23+,24+,25-,26-,27+/m1/s1 ZMYWGDOERFHVLQ-PEEJMARWSA-N CC(C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C NPC112167 C31H46O3 466.34 3.2597 4.54 7.227 3 1 49.83 13 5 34 1 InChI=1S/C31H46O3/c1-18(2)19(3)15-25(33)20(4)22-11-14-29(7)26-10-9-23-21(24(32)12-13-28(23,5)6)16-31(26)27(34-31)17-30(22,29)8/h12-13,19-20,22,25-27,33H,1,9-11,14-17H2,2-8H3/t19-,20-,22+,25+,26-,27+,29-,30+,31-/m0/s1 FNMHRGADXLFVOB-FSJTZFQCSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)C[C@H]1O[C@]31[C@H]2CCC1=C(C3)C(=O)C=CC1(C)C)C)C)C[C@@H](C(=C)C)C NPC112192 C17H18O4 286.12 -0.7305 2.89 2.91 1 1 55.76 9 2 21 0 InChI=1S/C17H18O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-5,7-9,11,18H,6,10H2,1-2H3 RSAIVLRELNGZEY-UHFFFAOYSA-N COc1cc(OC)ccc1CCC(=O)c1ccc(cc1)O NPC112206 C19H17NO4 324.12 -2.2009 3 1.931 0 2 62.8 6 4 24 0 InChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1 BENXORZPKXUGMY-UHFFFAOYSA-O COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c(OC)c(cc1)O NPC112216 C33H40O11 612.26 0.3718 3.88 4.673 11 1 159.57 18 4 44 1 InChI=1S/C33H40O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,22-27,40H,1,15-16H2,2-8H3/t22-,23+,24-,25+,26+,27-,31-,32-,33-/m0/s1 HOFNFIRZXJMXPW-LEWITGLZSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C NPC112224 C4H7NO5 149.03 -2.004 1.24 -4.471 6 4 120.85 7 0 10 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 OC(=O)[C@H]([C@@H](C(=O)O)N)O NPC112237 C16H16O5 288.10 -1.9596 2.67 2.346 1 3 79.15 7 3 21 0 InChI=1S/C16H16O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,13,17-19H,1,5,9H2/t13-/m0/s1 CWAZIFFOONOPTR-ZDUSSCGKSA-N Oc1ccc(c(c1)O)[C@H](CCc1ccc2c(c1)OCO2)O NPC112242 C11H24O 172.18 -2.9894 2.56 4.834 1 1 20.23 11 0 12 0 InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 KJIOQYGWTQBHNH-UHFFFAOYSA-N CCCCCCCCCCCO NPC112246 C17H18O4 286.12 -0.994 2.89 3.008 0 1 47.92 6 3 21 0 InChI=1S/C17H18O4/c1-19-13-6-3-11-5-8-15(21-16(11)10-13)12-4-7-14(18)17(9-12)20-2/h3-4,6-7,9-10,15,18H,5,8H2,1-2H3/t15-/m0/s1 TVAVOTKWLPPGTE-HNNXBMFYSA-N COc1ccc2c(c1)O[C@@H](CC2)c1ccc(c(c1)OC)O NPC112251 C22H26O8 418.16 -2.0115 3 0.228 1 3 106.84 12 4 30 0 InChI=1S/C22H26O8/c1-26-14-6-10-5-11-9-30-13-7-15(27-2)20(25)22(29-4)18(13)17(12(11)8-23)16(10)21(28-3)19(14)24/h6-7,11-12,17,23-25H,5,8-9H2,1-4H3/t11-,12-,17+/m1/s1 VCZWWJGHKZTTAS-QFSBIZTOSA-N OC[C@@H]1[C@H]2COc3c([C@@H]1c1c(C2)cc(c(c1OC)O)OC)c(OC)c(c(c3)OC)O NPC112274 C38H58O12 706.39 -2.5938 4.32 1.962 12 6 176.76 14 8 50 2 InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1 URTQATADKAKTAX-RFJPXPNDSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C NPC112312 C7H11NO2 141.08 -0.4018 1.9 0.362 3 1 38.33 3 1 10 0 InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3 DYPLDWLIOGXSSE-UHFFFAOYSA-N COC(=O)C1=CCCNC1 NPC112336 C21H19NO6 381.12 -2.0446 3 3.524 3 5 121.46 11 3 28 0 InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28) ULTTYPMRMMDONC-UHFFFAOYSA-N Oc1ccc(c(c1)CN(c1ccc(c(c1)C(=O)O)O)Cc1ccccc1O)O NPC112363 C6H9NO6 191.04 -0.9611 1.35 -0.908 3 1 93.74 3 2 13 0 InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 YWXYYJSYQOXTPL-SLPGGIOYSA-N O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O NPC112373 C23H33NO 339.26 -0.9641 3.77 8.964 2 0 20.31 13 2 25 2 InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,14-15,17-19H,3-6,9-13,16H2,1-2H3/b8-7- GXRKDSSARDBYHW-FPLPWBNLSA-N CCCCC/C=CCCCCCCc1cc(=O)c2c(n1C)cccc2 NPC112380 C43H32O20 868.15 -6.1777 3.99 1.428 6 13 351.12 21 8 63 1 InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1 ZEASWHWETFMWCV-ISBUVJFSSA-N Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(=O)c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O NPC112398 C10H19NO 169.15 -1.6652 2.34 0.993 2 1 23.47 2 2 12 0 InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 HDVAWXXJVMJBAR-VHSXEESVSA-N OC[C@@H]1CCCN2[C@@H]1CCCC2 NPC112418 C18H16O8 360.08 -2.1393 2.56 0.858 3 3 122.52 9 3 26 0 InChI=1S/C18H16O8/c1-8(19)25-18-16(23)15-13(22)6-10(24-2)7-14(15)26-17(18)9-3-4-11(20)12(21)5-9/h3-7,17-18,20-22H,1-2H3/t17-,18+/m1/s1 WWYQJKVSCKMFCP-MSOLQXFVSA-N COc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)OC(=O)C NPC11242 C47H74O19 942.48 -3.2286 4.54 4.049 19 11 312.05 27 8 66 2 InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-39-32(55)30(53)29(52)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)37(58)59)64-38-31(54)28(51)22(49)19-61-38/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47+/m0/s1 CGHIFJOGGKUIFS-SPTOROIVSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC112454 C29H38O4 450.28 2.4831 4.21 7.98 4 2 74.6 9 5 33 1 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 NPC112457 C28H42O5 458.30 1.9065 3.99 8.288 5 0 61.83 10 5 33 1 InChI=1S/C28H42O5/c1-16(29)32-21-15-20-26(4)13-8-12-25(2,3)18(26)11-14-27(20,5)19-10-9-17-22(28(19,21)6)24(31-7)33-23(17)30/h9,18-22,24H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,24+,26-,27-,28+/m0/s1 UZTVCYOWDJHTOU-QLFGBWBRSA-N CO[C@@H]1OC(=O)C2=CC[C@@H]3[C@]([C@@H]12)(C)[C@H](OC(=O)C)C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC112463 C29H46O4 458.34 1.0502 4.21 7.759 4 2 74.6 9 5 33 1 InChI=1S/C29H46O4/c1-18-19(30)7-8-20-25(18,3)10-9-21-26(20,4)12-13-28(6)22-17-24(2,33)11-15-29(22,23(31)32)16-14-27(21,28)5/h18,20-22,33H,7-17H2,1-6H3,(H,31,32)/t18-,20+,21-,22-,24+,25+,26-,27+,28-,29-/m0/s1 ZIUMAJPDXROLOY-XLWXAZOTSA-N 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]2C[C@](C)(O)CC1)C(=O)O)C NPC112489 C12H13BrN4O3 340.02 -0.8402 1.9 1.162 7 3 90.09 4 4 20 0 InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1 MPASKXAEPUAMBS-WJOUQXRDSA-N OC1=N[C@@H]2[C@@](N1C)(O)C[C@@H]1[C@H]2NC(=O)c2n1c(Br)cc2 NPC112492 C94H148O43 1964.94 -6.2311 7.07 0.113 43 22 662.41 68 13 137 3 InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45+,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89+,90+,91-,92+,93+,94+/m0/s1 SPFLAGMYUISNQO-HWAXQYJXSA-N OC/C(=CCC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]([C@@H]1O)C NPC11250 C20H28O2 300.21 0.4885 3.44 6.131 1 1 37.3 7 3 22 1 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 NPC11252 C20H26O8 394.16 -1.9308 2.78 -0.109 8 4 133.52 7 5 28 0 InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1 FJHVIRYYVWNHSM-FOSMHHDRSA-N 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 NPC112523 C36H40O10 632.26 -0.0172 4.32 6.679 10 2 153.5 16 5 46 1 InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m0/s1 RNHZJCFJGXQTMF-OBSWDRTESA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)c1ccccc1 NPC112547 C26H29ClN2O3 452.19 -0.0523 3.66 3.526 4 3 77.68 9 5 32 0 InChI=1S/C26H29ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,21,29,31-32H,1,12H2,2-6H3/t15-,16-,21-,24+,25-,26+/m1/s1 CQNFEWJQEPWSEN-SNUJMJNFSA-N C=C[C@@]1(C)[C@H](Cl)C[C@H]2[C@@]3([C@]1([N+]#[C-])[C@H](O)C(=O)C(c1c3c3c(C2(C)C)cccc3[nH]1)(C)C)O NPC112552 C11H8O3 188.05 -0.6651 2.34 2.2 3 0 43.37 2 2 14 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 NPC112571 C23H30O6 402.20 -0.2471 3.33 3.524 1 0 55.38 14 3 29 0 InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14+,21+,22+/m1/s1 FUFHSLKNBJRCDG-RUGJYQHNSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC NPC112575 C18H17NO3 295.12 -0.4957 3 3.213 1 1 39.72 2 5 22 0 InChI=1S/C18H17NO3/c1-20-16-12-6-7-19-13-8-10-4-2-3-5-11(10)15(14(12)13)17-18(16)22-9-21-17/h2-5,13,19H,6-9H2,1H3/t13-/m1/s1 TYZKUSBTFHNPMV-CYBMUJFWSA-N COc1c2OCOc2c2c3c1CCN[C@@H]3Cc1c2cccc1 NPC11258 C21H26O5 358.18 -0.6038 3.22 3.449 1 1 57.15 11 3 26 0 InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20-,21+/m0/s1 YPQNDHHCUQGPFN-BKOMJCAWSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O NPC112596 C23H34O4 374.25 -0.3783 3.55 7.04 0 2 58.92 18 1 27 2 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=CC/C=CCCCCCCCc1c(O)c(OC)cc(c1O)OC NPC112609 C9H13N 135.10 -0.6866 2.34 3.582 1 1 26.02 4 1 10 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 NPC112613 C15H20O4 264.14 -0.8552 2.67 -1.016 4 2 70.06 6 3 19 0 InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1 WKZMDQXEUJZALS-OANMRLRGSA-N OCC(=C)[C@]12O[C@@H]2[C@]2(C(=CC1=O)CC[C@H]([C@@H]2C)O)C NPC112654 C17H20O5 304.13 0.5358 2.78 1.909 5 0 61.83 4 4 22 0 InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17+/m1/s1 XFWZBMTTXLUWKW-YIUHCBHRSA-N CO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)CCC3)C NPC11266 C39H56O4 588.42 2.9282 5.31 12.1 3 2 66.76 14 6 43 1 InChI=1S/C39H56O4/c1-24(2)27-17-20-37(6)31(41)23-39(8)28(34(27)37)14-15-30-36(5)21-19-32(35(3,4)29(36)18-22-38(30,39)7)43-33(42)16-11-25-9-12-26(40)13-10-25/h9-13,16,27-32,34,40-41H,1,14-15,17-23H2,2-8H3/b16-11+/t27-,28+,29-,30+,31-,32-,34+,36-,37+,38+,39+/m0/s1 DBFMAAWJQQWWAC-STLIQRLTSA-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)C[C@@H]([C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)O)C)C)/C=C/c1ccc(cc1)O NPC112676 C16H9NO4 279.05 -0.8446 2.67 2.086 2 2 71.28 2 5 21 0 InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19) XCYLMCOZDQCDRH-UHFFFAOYSA-N Oc1ccc2c(c1)c1c3OCOc3cc3c1c(c2)N=C3O NPC112680 C28H36O2 404.27 2.9626 4.32 8.951 2 1 37.3 6 5 30 1 InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-8,16,23,30H,1,9-15H2,2-6H3/t23-,25-,26+,27-,28+/m1/s1 RUVGAOXZLPFVKY-IPTPSVHJSA-N C=C1CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C NPC112685 C22H36O6 396.25 -4.0517 3.22 4.393 6 2 93.06 17 2 28 1 InChI=1S/C22H36O6/c1-16-14-17(22(26)27-16)15-18(23)10-8-6-4-2-3-5-7-9-11-19(24)20-12-13-21(25)28-20/h14,16,18-20,23-24H,2-13,15H2,1H3/t16-,18+,19+,20+/m0/s1 QCRUDDMRGHFGNR-MTFMMBMASA-N O=C1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O NPC112701 C27H30O15 594.16 -6.3559 2.78 -2.583 11 11 267.29 16 5 42 2 InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 FIAAVMJLAGNUKW-VQVVXJKKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC112706 C20H28O3 316.20 1.3792 3.33 6.139 2 1 50.44 8 3 23 1 InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m0/s1 HHWOKJDCJVESIF-GIPAHHNCSA-N OC(=O)C1=CCC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CCc1ccoc1)C NPC112708 C61H92O27 1256.58 -5.3309 5.2 1.631 24 11 393.73 43 9 88 3 InChI=1S/C61H92O27/c1-26(2)10-13-35(64)27(3)61(75)42(86-58-53(82-28(4)63)50(37(66)24-80-58)88-57-52(43(67)36(65)23-79-57)87-54(74)29-18-38(76-7)51(78-9)39(19-29)77-8)21-34-32-12-11-30-20-31(14-16-59(30,5)33(32)15-17-60(34,61)6)83-56-49(73)47(71)45(69)41(85-56)25-81-55-48(72)46(70)44(68)40(22-62)84-55/h11,18-19,26-27,31-34,36-37,40-50,52-53,55-58,62,65-73,75H,10,12-17,20-25H2,1-9H3/t27-,31+,32-,33+,34+,36-,37+,40-,41-,42+,43+,44-,45-,46+,47+,48-,49-,50+,52-,53-,55-,56-,57+,58+,59+,60+,61-/m1/s1 FBMGAOIINPDSTI-WABTUXGDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5C[C@@H]([C@]4(O)[C@@H](C(=O)CCC(C)C)C)O[C@@H]4OC[C@@H]([C@@H]([C@H]4OC(=O)C)O[C@@H]4OC[C@H]([C@@H]([C@H]4OC(=O)c4cc(OC)c(c(c4)OC)OC)O)O)O)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC112741 C7H7NO2 137.05 0.0112 1.9 0.958 3 0 39.19 3 1 10 0 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 YNBADRVTZLEFNH-UHFFFAOYSA-N COC(=O)c1cccnc1 NPC112749 C24H28O9 460.17 -1.3109 3.11 1.252 3 5 153.75 16 3 33 0 InChI=1S/C24H28O9/c1-9-18(28)16(10(2)25)19(29)12(22(9)32-6)7-13-20(30)17(11(3)26)21(31)14-8-15(27)24(4,5)33-23(13)14/h15,27-31H,7-8H2,1-6H3 XBXKUYYCBXJGEN-UHFFFAOYSA-N COc1c(Cc2c3OC(C)(C)C(Cc3c(c(c2O)C(=O)C)O)O)c(O)c(c(c1C)O)C(=O)C NPC112752 C30H37NO7 523.26 -0.0724 3.88 2.63 8 3 122.16 15 5 38 0 InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20+,21-,22+,25-,26-,29+,30-/m1/s1 KBSBUGUKMIUBEE-WQYXQGCUSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C NPC112753 C33H44O9 584.30 0.7607 4.1 1.408 9 0 137.95 18 4 42 0 InChI=1S/C33H44O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h16-17,20,22,28H,10-15H2,1-9H3/t16-,17?,20-,22+,28-,31+,32+,33+/m1/s1 ICIQEEKXLSGEHH-HIQIEUSPSA-N COC(=O)C(CC(=O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C NPC112755 C19H18O11 422.08 -4.006 2.34 -1.457 6 7 186.37 10 4 30 1 InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m0/s1 MYWLBRTZOYHDOU-UROUGOOJSA-N OC[C@@H]1O[C@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC112757 C15H12O3 240.08 -0.4327 2.78 3.181 0 2 53.6 4 3 18 0 InChI=1S/C15H12O3/c1-9-12(16)6-11(7-13(9)17)15-8-10-4-2-3-5-14(10)18-15/h2-8,16-17H,1H3 UJNBNDIUQWFUNM-UHFFFAOYSA-N Cc1c(O)cc(cc1O)c1cc2c(o1)cccc2 NPC112766 C15H19NO9 357.11 -2.3571 2.01 -0.374 8 5 150.43 10 3 25 0 InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)/t9-,10-,11+,12-,14+,15-/m1/s1 PMBZSEOAOIYRMW-XFWGRBSCSA-N OC[C@H]1O[C@@H](O[C@H]2Oc3cc(OC)ccc3N=C2O)[C@@H]([C@H]([C@@H]1O)O)O NPC112780 C26H38O10 510.25 -1.3023 3.22 0.087 10 3 156.66 17 3 36 0 InChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1 ZMMCRUZQJGEEQT-VBWYYGPTSA-N OCC1=C2[C@H](OC(=O)C)[C@@H]3CC(=O)[C@H]([C@@](C3(C)C)([C@H]([C@@H]([C@@]2(CC[C@@H]1O)C)OC(=O)C)OC(=O)C)O)C NPC112789 C29H26O7 486.17 -0.2269 3.88 5.059 3 4 124.29 15 3 36 1 InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2- YKTQNXNBVRMYNF-VFZUQKNSSA-N C/C(=C/Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/COC(=O)/C=C/c1ccc(cc1)O NPC112791 C25H26O5 406.18 0.8255 3.66 6.315 2 2 83.83 12 3 30 1 InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3 ZZRRSYITGMMRPP-UHFFFAOYSA-N CCC(C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2c1ccccc1)O)C NPC11280 C27H48O2 404.37 -6.2789 4.21 12.573 0 2 40.46 23 1 29 2 InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 BLHLKJLSYHEOGY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O NPC112816 C16H16O8 336.08 -2.5916 2.34 -1.363 6 5 144.52 8 3 24 0 InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15+,16-/m0/s1 ZQNOLGRKZRDRQO-XHSDSOJGSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@H](O)[C@H]([C@@](C1)(C)O)O NPC112819 C56H42O12 906.27 -4.6811 6.3 9.22 0 9 209.76 17 11 68 2 InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55?,56?/m0/s1 WZKKRZSJTLGPHH-GXHOOJFBSA-N Oc1ccc(cc1)C1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)C(O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O NPC112823 C10H11NO2S 209.05 -0.4346 2.12 1.389 2 2 78.12 4 2 14 0 InChI=1S/C10H11NO2S/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,7,12-13H,5-6H2/t7-/m1/s1 CQCVSXXDUMTFCR-SSDOTTSWSA-N OC[C@@H]1CSC(=N1)c1ccccc1O NPC112829 C28H36O7 484.25 1.4294 3.77 5.052 4 2 110.13 20 2 35 2 InChI=1S/C28H36O7/c1-7-10-21(30)25-27(33)19(14-13-17(5)12-9-11-16(3)4)26(32)24-20(15-23(31)35-28(24)25)22(8-2)34-18(6)29/h11,13,15,22,32-33H,7-10,12,14H2,1-6H3/b17-13+/t22-/m0/s1 YSEYMBBIBGSBCM-OEHGHSTBSA-N CCCC(=O)c1c(O)c(C/C=C(/CCC=C(C)C)C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O NPC112839 C37H47Cl2N7O12 851.27 -0.9274 3.22 1.321 19 7 276.07 20 6 58 2 InChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21-,25+,26-,27+,34-,37+/m0/s1 IURQCOHKGOZHQD-DGKNJCPKSA-N COC[C@@H]1N=C(O)[C@@H]2CCC=NN2C(=O)[C@@H](OC(=O)[C@H](N=C([C@H]2N(C(=O)[C@H](N=C1O)[C@H](CC(=O)O)O)[C@@H]1Nc3c([C@@]1(C2)O)ccc(c3Cl)Cl)O)C1(C)CC1)C(C)(C)C NPC112842 C10H14N2O5 242.09 -1.7707 1.79 -1 7 3 102.59 6 2 17 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-RNJXMRFFSA-N OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(C)c(nc1=O)O NPC112861 C26H32O12 536.19 -4.2082 3 -0.334 8 6 176.76 15 5 38 1 InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1 GQLQVPZSTWXDBQ-ZOKOZUFBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@]3([C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC112868 C29H46O7 506.32 1.395 3.88 2.755 7 4 124.29 14 1 36 0 InChI=1S/C29H46O7/c1-18-14-24(31)11-8-12-25(32)22(5)20(3)17-28(34)36-26(16-21(4)23(6)30)19(2)10-9-13-29(7,35)27(33)15-18/h8-9,12-13,15,17,19,21-26,30-32,35H,10-11,14,16H2,1-7H3/b12-8+,13-9+,18-15-,20-17-/t19-,21-,22+,23-,24-,25-,26+,29+/m0/s1 BJCWEMHNHLDTHU-KGFRGHSESA-N O=C1O[C@H](C[C@@H]([C@@H](O)C)C)[C@@H](C)C/C=C/[C@@](C)(O)C(=O)/C=C(C[C@H](C/C=C/[C@@H]([C@@H](/C(=C1)/C)C)O)O)/C NPC112890 C6H14N2O2 146.11 -2.7491 1.68 -2.949 4 3 89.34 8 0 10 0 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@@H](C(=O)O)N NPC112895 C22H32O7 408.21 -2.1652 3.11 0.97 7 4 124.29 10 4 29 0 InChI=1S/C22H32O7/c1-10-14-15(25)16(26)17-21(9-29-11(2)23)7-5-6-20(3,4)12(21)8-13(24)22(17,18(10)27)19(14)28/h12-17,19,24-26,28H,1,5-9H2,2-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22-/m1/s1 OERATICAMRWIDC-ZWOBSMHRSA-N CC(=O)OC[C@]12CCCC([C@H]2C[C@H]([C@]23[C@H]1[C@@H](O)[C@H](O)[C@H]([C@H]2O)C(=C)C3=O)O)(C)C NPC112903 C15H20O2 232.15 2.1975 2.89 2.865 2 1 37.3 7 2 17 0 InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3 YKQBHPHKXJKKAB-UHFFFAOYSA-N OCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C NPC112936 C24H32O6 416.22 -1.3025 3.44 1.54 6 3 99.52 6 6 30 0 InChI=1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1 FRYICJTUIXEEGK-NNWVIVGYSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C NPC112937 C13H11NO3 229.07 -0.3542 2.45 1.824 2 0 42.68 3 3 17 0 InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3 VNBUMBNLPGLBML-UHFFFAOYSA-N COc1cccc2c1n(C)c1c(c2=O)cco1 NPC112939 C18H20O6 332.13 -1.5061 2.78 1.601 0 2 77.38 9 3 24 0 InChI=1S/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3/t13-/m0/s1 GOKBMBGIUIOXRB-ZDUSSCGKSA-N COc1cc(cc(c1OC)O)[C@@H]1CCc2c(O1)c(O)c(cc2)OC NPC112954 C30H18O10 538.09 -3.4628 3.66 3.189 2 5 162.98 9 6 40 0 InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H NNPGECDACGBKDH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC11296 C36H38N2O6 594.27 -0.6704 4.54 5.34 2 2 81.65 8 6 44 1 InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 REKCBEFSIKOPTD-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC NPC112981 C23H24O6 396.16 1.7349 3.33 4.672 2 3 96.22 11 3 29 0 InChI=1S/C23H24O6/c1-6-11(3)14-8-18(26)16(10-24)21-19(14)23(27)29-20-13(5)17(25)9-15(12(4)7-2)22(20)28-21/h6-9,24-26H,10H2,1-5H3/b11-6+,12-7+ DHFSUMFYDGKIBS-GNXRPPCSSA-N C/C=C(/c1cc(O)c(c2c1C(=O)Oc1c(O2)c(cc(c1C)O)/C(=C/C)/C)CO)C NPC112983 C11H12Br2O4 365.91 0.377 2.01 3.649 4 0 52.6 9 1 17 0 InChI=1S/C11H12Br2O4/c1-3-4-7(16-6(2)14)9-10(13)8(5-12)17-11(9)15/h5,7H,3-4H2,1-2H3/b8-5+/t7-/m1/s1 ZHKRZTOJPXQAJI-KBUNYLKBSA-N CCC[C@H](C1=C(Br)/C(=CBr)/OC1=O)OC(=O)C NPC113000 C9H13N 135.10 -0.6866 2.34 3.582 1 1 26.02 4 1 10 0 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1 KWTSXDURSIMDCE-MRVPVSSYSA-N C[C@H](Cc1ccccc1)N NPC113006 C15H10O4 254.06 -1.4242 2.67 2.53 1 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H OKRNDQLCMXUCGG-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2O NPC113012 C24H35NO5 417.25 0.9439 3.44 3.474 6 3 99.35 10 3 30 0 InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1 TYOGSRFPSVCJQL-QYNSZGEFSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(C)/CC[C@@H]([C@@H](/C=C/C(=O)O2)O)O)C)O)C NPC113024 C15H23BrO2 314.09 1.9265 2.78 2.697 2 2 40.46 6 2 18 0 InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1 RLCBOPJHZRVMGC-MYZSUADSSA-N O[C@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@@](C=C2)(C)O NPC113044 C39H62O12 722.42 -2.7167 4.43 4.099 12 6 176.76 16 8 51 2 InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 HDXIQHTUNGFJIC-SFYWSABLSA-N 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)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC113055 C21H16O5 348.10 -0.0616 3.22 3.877 1 0 53.99 3 5 26 0 InChI=1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3 WVHJQUXAKZCXEP-UHFFFAOYSA-N O=c1c(coc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2 NPC113056 C16H19N3O3 301.14 -2.6457 2.56 1.543 6 2 82 5 3 22 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 O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@H]1O NPC113082 C6H8O 96.06 0.0997 2.01 0.806 1 0 17.07 0 1 7 0 InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 FWFSEYBSWVRWGL-UHFFFAOYSA-N O=C1CCCC=C1 NPC113089 C18H16O5 312.10 -0.659 2.89 3.124 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3 VSFZYCDPDWSYSS-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC NPC113093 C20H20O8 388.12 -1.2884 2.78 1.166 2 1 92.68 9 4 28 0 InChI=1S/C20H20O8/c1-23-15-7-14-16(18(25-3)17(15)24-2)19(21)20(22,9-26-14)8-11-4-5-12-13(6-11)28-10-27-12/h4-7,22H,8-10H2,1-3H3/t20-/m1/s1 IXIPQIDMKALZTH-HXUWFJFHSA-N COc1cc2OC[C@](C(=O)c2c(c1OC)OC)(O)Cc1ccc2c(c1)OCO2 NPC113098 C19H24O5 332.16 0.4392 3 2.725 3 2 75.99 12 2 24 0 InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 QYYKWTUUCOTGNS-JIIJFUIFSA-N C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O NPC113099 C13H18ClNO 239.11 0.9879 2.56 3.506 2 1 29.1 9 1 16 0 InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/t9-/m0/s1 SNPPWIUOZRMYNY-VIFPVBQESA-N Clc1cccc(c1)C(=O)[C@@H](NC(C)(C)C)C NPC11314 C15H16O4 260.10 0.3407 2.67 1.566 2 1 63.6 7 2 19 0 InChI=1S/C15H16O4/c1-7(2)9-6-11(16)14(18)12-10(9)5-8(3)13(17)15(12)19-4/h5-7,17H,1-4H3 CUUXUHGKFHFBSP-UHFFFAOYSA-N COc1c2C(=O)C(=O)C=C(c2cc(c1O)C)C(C)C NPC113163 C25H20O9 464.11 -2.794 3.22 1.665 2 4 134.91 9 5 34 0 InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-10,23,25-29H,11H2,1H3/t23-,25-/m1/s1 ZYWKQKQEAVWKHD-ILBGXUMGSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O NPC113224 C30H52N2O2 472.40 -0.3294 4.32 8.895 4 4 92.5 27 0 34 2 InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6-,11-9-,14-12-,17-15-,23-21-/t27-,28-,29+,30+/m1/s1 CXFKWMQQNSTRAS-WGELTRNKSA-N O[C@H]([C@H](N)C)CCCCCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CC[C@@H]([C@H](N)C)O NPC113236 C17H19NO5 317.13 -0.4679 2.67 1.333 3 0 65.07 9 2 23 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-FPLPWBNLSA-N COc1cc(/C=CC(=O)N2CCC=CC2=O)cc(c1OC)OC NPC113293 C12H20O3 212.14 -0.9947 2.45 2.327 3 1 46.53 4 1 15 0 InChI=1S/C12H20O3/c1-2-6-11-9-10(13)7-4-3-5-8-12(14)15-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3/b7-4+/t10-,11+/m0/s1 IWZXZFNLDPFUKQ-NAJRYUOPSA-N CCC[C@H]1OC(=O)CCC/C=C/[C@@H](C1)O NPC113295 C20H24O8 392.15 -2.6137 2.78 0.402 4 5 136.68 16 2 28 0 InChI=1S/C20H24O8/c1-27-16-5-3-11(7-14(16)23)18(19(20(25)26)13(9-21)10-22)12-4-6-17(28-2)15(24)8-12/h3-8,13,18-19,21-24H,9-10H2,1-2H3,(H,25,26)/t19-/m1/s1 IFHDZGDDZBOJCI-LJQANCHMSA-N OCC([C@H](C(c1ccc(c(c1)O)OC)c1ccc(c(c1)O)OC)C(=O)O)CO NPC113307 C13H8O 180.06 -0.2638 2.78 4.845 1 0 17.07 0 3 14 0 InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H YLQWCDOCJODRMT-UHFFFAOYSA-N O=C1c2ccccc2c2c1cccc2 NPC11332 C35H64O5 564.48 -7.8926 4.76 12.199 5 2 75.99 30 2 40 2 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](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC113325 C25H33NO5 427.24 -0.6251 3.55 3.309 6 4 110.35 15 3 31 0 InChI=1S/C25H33NO5/c1-14(22(28)17(4)27)9-8-12-19-23(29)16(3)15(2)21-20(26-24(30)25(19,21)31)13-18-10-6-5-7-11-18/h5-8,10-12,14,19-23,28-29,31H,9,13H2,1-4H3,(H,26,30)/b12-8+/t14-,19-,20-,21-,22+,23+,25+/m0/s1 RQWVQCYJRCZFED-LYRHPEFXSA-N C[C@H]([C@H](C(=O)C)O)C/C=C/[C@H]1[C@H](O)C(=C([C@@H]2[C@@]1(O)C(=N[C@H]2Cc1ccccc1)O)C)C NPC113326 C26H40N4O5 488.30 -0.7488 3.33 4.639 9 5 150.59 18 2 35 0 InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1 ZWHILRBVKJAMNY-FELOTHHLSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C([C@@H](N=C1O)[C@@H]([C@H](O)C)C)O)Cc1ccccc1)C(C)C)C NPC113363 C13H20O5 256.13 1.1294 2.34 1.383 5 1 72.83 9 1 18 0 InChI=1S/C13H20O5/c1-9(14)5-4-7-13(3)8-6-11(17-18-13)10(2)12(15)16/h4-5,10-11H,6-8H2,1-3H3,(H,15,16)/b5-4+/t10-,11-,13-/m1/s1 PZKCESAKKLDAPK-RRZSBEAOSA-N CC(=O)/C=C/C[C@]1(C)CC[C@@H](OO1)[C@H](C(=O)O)C NPC113369 C15H17BrN4O3 380.05 -0.3527 2.23 2.233 4 3 103.09 11 2 23 0 InChI=1S/C15H17BrN4O3/c1-23-14-3-2-10(6-12(14)16)7-13(20-22)15(21)18-5-4-11-8-17-9-19-11/h2-3,6,8-9,22H,4-5,7H2,1H3,(H,17,19)(H,18,21)/b20-13+ MFMMJKGZEGTTSV-DEDYPNTBSA-N O/N=C(/C(=NCCc1cnc[nH]1)O)Cc1ccc(c(c1)Br)OC NPC113370 C25H34O4 398.25 4.034 3.77 5.61 4 1 63.6 15 2 29 1 InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3 MJXCRNGPAMBYDU-UHFFFAOYSA-N CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C NPC113393 C22H32O4 360.23 1.1271 3.44 5.311 4 1 63.6 10 3 26 1 InChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,24H,7-11H2,1-6H3/t13-,14+,22+/m1/s1 WLUUXQOJNUDCBK-QLEMLULZSA-N CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C NPC113397 C13H14O4 234.09 0.4587 2.45 1.828 2 1 55.76 6 2 17 0 InChI=1S/C13H14O4/c1-13(2)5-4-8-6-9(12(15)16-3)7-10(14)11(8)17-13/h4-7,14H,1-3H3 AJGXTMLYNUPYFX-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1)C=CC(O2)(C)C NPC113425 C24H32O5 400.22 -0.0585 3.55 3.918 5 1 71.59 4 7 29 0 InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20-,21+,22-,23+,24-/m1/s1 JZDMFDWKCWMAMI-FVRXVPJRSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@]12C=CC(=O)O[C@@H]2O1)C)C NPC113428 C21H26O5 358.18 1.2033 3.22 4.098 2 2 79.9 14 2 26 0 InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3 RQSVDMLEQSPRMK-UHFFFAOYSA-N CC(CC(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C NPC113433 C39H56O15 764.36 0.92 4.1 4.426 15 0 193.33 31 4 54 2 InChI=1S/C39H56O15/c1-14-27(44)50-30-28-31(49-22(7)41)38-18-47-37(13,29(38)25(35(10,11)52-23(8)42)15-16-26(38)48-21(6)40)34(51-32(45)19(2)3)39(28,53-24(9)43)17-36(30,12)54-33(46)20(4)5/h15-16,19-20,25-26,28-31,34H,14,17-18H2,1-13H3/t25-,26+,28+,29-,30+,31+,34+,36+,37+,38+,39+/m0/s1 SKVOKCRGVKYGQI-RHCYJGMYSA-N CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]34CO[C@@]([C@H]([C@]2(C[C@@]1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C(C)C)([C@@H]4[C@H](C=C[C@H]3OC(=O)C)C(OC(=O)C)(C)C)C NPC113446 C21H18O8 398.10 0.1368 2.89 2.476 3 2 119.36 7 4 29 0 InChI=1S/C21H18O8/c1-8-5-11(23)10(7-22)17-13(8)20(26)28-19-15(25)18-14(9(2)16(19)27-17)12(24)6-21(3,4)29-18/h5,7,23,25H,6H2,1-4H3 FMZRBSGCMFABIX-UHFFFAOYSA-N O=Cc1c(O)cc(c2c1Oc1c(OC2=O)c(O)c2c(c1C)C(=O)CC(O2)(C)C)C NPC113448 C28H38O7 486.26 0.0887 3.77 1.364 7 2 105.59 7 7 35 0 InChI=1S/C28H38O7/c1-14-10-20(34-23(30)15(14)2)19-13-33-28(32)12-18-16(17-7-9-26(19,31)25(17,28)4)11-22-27(35-22)8-5-6-21(29)24(18,27)3/h16-20,22,31-32H,5-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26+,27+,28-/m0/s1 JZXWLAXEZDBCCK-HTNNWKMKSA-N CC1=C(C)C(=O)O[C@H](C1)[C@H]1CO[C@@]2([C@@]3([C@@]1(O)CC[C@H]3[C@H]1[C@H](C2)[C@@]2(C)C(=O)CCC[C@]32[C@@H](C1)O3)C)O NPC113455 C31H34N2O8 562.23 -0.3192 3.77 2.979 7 1 104.79 14 7 41 0 InChI=1S/C31H34N2O8/c1-6-17-15-33-24-13-20(17)29(28(35)39-5,16-40-27(34)18-11-22(36-2)26(38-4)23(12-18)37-3)30-14-25(33)41-31(24,30)32-21-10-8-7-9-19(21)30/h6-12,20,24-25,32H,13-16H2,1-5H3/b17-6+/t20-,24-,25-,29-,30-,31-/m0/s1 CLCDMQIWPVOTMQ-RKJOYVLNSA-N COC(=O)[C@]1(COC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=CC)c1ccccc1N5 NPC113457 C20H24O2 296.18 0.0189 3.44 7.242 0 1 29.46 10 2 22 1 InChI=1S/C20H24O2/c1-22-20-15-11-18(12-16-20)8-6-4-2-3-5-7-17-9-13-19(21)14-10-17/h4,6,9-16,21H,2-3,5,7-8H2,1H3/b6-4+ KKEWIPFKFMKFHF-GQCTYLIASA-N COc1ccc(cc1)C/C=C/CCCCc1ccc(cc1)O NPC113460 C14H20O 204.15 0.0564 2.89 5.834 0 1 20.23 8 1 15 1 InChI=1S/C14H20O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h5-6,9-12,15H,2-4,7-8H2,1H3/b6-5+ UTXMWVVQOZAGKZ-AATRIKPKSA-N CCCC/C=C/CCc1ccc(cc1)O NPC113495 C22H22O4 350.15 -0.8517 3.44 5.309 0 3 69.92 10 3 26 1 InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3 GSRRYHALFWAEMW-UHFFFAOYSA-N COc1cc(O)cc(c1Cc1ccc(cc1)O)CCc1cccc(c1)O NPC113500 C39H68O14 760.46 -3.5412 4.21 1.616 14 8 217.22 27 6 53 3 InChI=1S/C39H68O14/c1-18(2)24(51-36-33(30(45)25(16-40)52-36)53-35-32(49-7)31(46)26(48-6)17-50-35)9-8-19(3)20-14-22(42)34-37(20,4)13-11-27-38(5)12-10-21(41)29(44)28(38)23(43)15-39(27,34)47/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1 WRQWUNHMUXGXID-HPWQZGQYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC)O)OC)O[C@H](C(C)C)CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C NPC113550 C22H22O8 414.13 -0.7596 3 2.464 2 0 77.14 8 6 30 0 InChI=1S/C22H22O8/c1-11-18(12-5-14(23-3)19-16(6-12)25-9-27-19)29-22(21(11,2)30-22)13-7-15(24-4)20-17(8-13)26-10-28-20/h5-8,11,18H,9-10H2,1-4H3/t11-,18+,21+,22+/m1/s1 CVGWCATWCAZNFN-YMIXRQRSSA-N COc1cc(cc2c1OCO2)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2 NPC113608 C16H20O6 308.13 -2.2358 2.56 -0.362 4 4 107.22 7 3 22 0 InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12+,14-,16-/m0/s1 GYPNJHLHXZTDFI-AGMUGAOZSA-N COc1cc2[C@H](O)[C@H]3C[C@](C)(O)[C@@H](C[C@@H]3C(=O)c2c(c1)O)O NPC113620 C87H139NO43 1885.87 -9.2348 6.19 -2.068 44 24 688.93 65 13 131 3 InChI=1S/C87H139NO43/c1-13-83(9,131-74-63(109)53(99)40(95)31-116-74)20-14-15-36(26-89)71(113)124-49-25-87(80(114)130-79-70(61(107)55(101)42(28-91)122-79)129-77-66(112)68(127-76-65(111)59(105)54(100)41(27-90)120-76)67(34(3)119-77)126-75-64(110)56(102)43(29-92)121-75)38(23-81(49,5)6)37-16-17-46-84(10)21-19-48(82(7,8)45(84)18-22-85(46,11)86(37,12)24-47(87)96)125-72-50(88-35(4)93)58(104)57(103)44(123-72)32-117-78-69(60(106)51(97)33(2)118-78)128-73-62(108)52(98)39(94)30-115-73/h13,15-16,33-34,38-70,72-79,89-92,94-112H,1,14,17-32H2,2-12H3,(H,88,93)/b36-15-/t33-,34+,38?,39-,40-,41-,42+,43+,44+,45?,46?,47+,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,72-,73+,74+,75+,76+,77+,78-,79-,83?,84?,85?,86+,87?/m0/s1 PRLGCDTYTVIQAT-FKRQKOGFSA-N OC[C@H]1O[C@@H](OC(=O)C23C[C@H](OC(=O)/C(=CCCC(O[C@H]4OC[C@@H]([C@H]([C@@H]4O)O)O)(C=C)C)/CO)C(CC3C3=CCC4C([C@@]3(C[C@H]2O)C)(C)CCC2C4(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 NPC113626 C20H24N2O2 324.18 0.1982 3.22 2.949 4 1 45.47 5 4 24 0 InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18+,19+/m1/s1 LGSDYQBPJKYJCT-YTLNUPAMSA-N C/C=C([C@H]1C[C@H](O)n2c3[C@H](C1)N(C)CCc3c1c2cccc1)/C=O NPC113639 C22H36O3 348.27 2.341 3.55 5.721 3 1 46.53 10 2 25 1 InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18-,19+,20-,22+/m1/s1 QPIUBKNTZMBLLI-ASFQSAAXSA-N CC(=O)O[C@H]1C/C(=C/CC[C@H](/C=C/[C@@]2([C@@H]1[C@@H](CC2)C(O)(C)C)C)C)/C NPC113670 C12H10 154.08 0 2.78 7.292 0 0 0 1 2 12 1 InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H ZUOUZKKEUPVFJK-UHFFFAOYSA-N c1ccc(cc1)c1ccccc1 NPC113680 C32H46O16 686.28 -5.3852 3.22 -0.508 12 10 257.68 27 4 48 3 InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1 SBVBJPHMDABKJV-NNSPVXBOSA-N OC[C@H]1O[C@@H](OC[C@H]([C@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC113733 C29H48O 412.37 1.2566 4.54 11.071 1 1 20.23 12 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 HCXVJBMSMIARIN-PHZDYDNGSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC113745 C64H112O24 1264.75 -12.2913 5.86 10.52 24 8 333.04 44 6 88 4 InChI=1S/C64H112O24/c1-9-12-15-16-17-18-21-24-30-35-44(67)84-59-58(88-60-50(73)47(70)45(68)36(4)76-60)55(85-61-51(74)49(72)53(38(6)78-61)82-42(65)33-27-14-11-3)40(8)80-64(59)86-54-39(7)79-62-52(75)56(54)83-43(66)34-29-25-22-19-20-23-28-32-41(31-26-13-10-2)81-63-57(87-62)48(71)46(69)37(5)77-63/h36-41,45-64,68-75H,9-35H2,1-8H3/t36-,37+,38-,39-,40-,41-,45-,46-,47+,48-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-/m0/s1 FLSDUCMOFKMYAW-OVRXSPRISA-N CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)CCCCC)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC)O NPC113770 C16H14O6 302.08 -1.9837 2.56 0.286 1 3 96.22 6 3 22 0 InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3/t11-/m1/s1 CBEPNYOFLRIAGR-LLVKDONJSA-N COc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O NPC11379 C23H33NO7 435.23 -1.7201 3.11 1.955 8 2 105.53 10 4 31 0 InChI=1S/C23H33NO7/c1-11-10-17(30-22(11)27)14-7-8-15-18(16(25)6-5-9-24(14)15)12(2)19(26)21-20(29-4)13(3)23(28)31-21/h11-12,14-18,25-26H,5-10H2,1-4H3/b21-19-/t11-,12-,14-,15-,16-,17-,18+/m0/s1 OYRUSEHZRBXHJH-SXKCXTSXSA-N COC1=C(C)C(=O)O/C/1=C(/[C@H]([C@H]1[C@@H](O)CCCN2[C@H]1CC[C@H]2[C@@H]1C[C@@H](C(=O)O1)C)C)O NPC113790 C24H22O8 438.13 -2.2154 3.22 3.248 2 4 133.52 14 3 32 0 InChI=1S/C24H22O8/c1-3-4-18(28)32-24-20(15-7-11-17(27)12-8-15)21(29)23(31-13(2)25)19(22(24)30)14-5-9-16(26)10-6-14/h5-12,26-27,29-30H,3-4H2,1-2H3 BSJOLHMOYJHLCD-UHFFFAOYSA-N CCCC(=O)Oc1c(O)c(c2ccc(cc2)O)c(c(c1c1ccc(cc1)O)O)OC(=O)C NPC113812 C6H5NO3 139.03 -0.7001 1.68 0.174 3 2 70.42 3 1 10 0 InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) BLHCMGRVFXRYRN-UHFFFAOYSA-N Oc1ccc(cn1)C(=O)O NPC11383 C16H28O4 284.20 -2.0192 2.78 4.942 4 1 55.76 13 1 20 0 InChI=1S/C16H28O4/c1-4-5-6-7-8-9-10-11-12-13-14(17)16(2,19-3)20-15(13)18/h12,14,17H,4-11H2,1-3H3/b13-12-/t14-,16+/m0/s1 HYRMWBVOZFMSIF-KJTJGNOWSA-N CCCCCCCCC/C=C/1C(=O)O[C@@]([C@H]1O)(C)OC NPC113836 C28H24O16 616.11 -5.9038 2.78 0.039 8 10 273.36 17 5 44 1 InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1 PXGWEUQZDRUMRE-KQOASZHBSA-N 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)OC(=O)c1cc(O)c(c(c1)O)O NPC113837 C10H14 134.11 2.568 2.56 5.354 0 0 0 4 1 10 1 InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3 BFIMMTCNYPIMRN-UHFFFAOYSA-N Cc1cc(C)c(c(c1)C)C NPC113862 C24H30Br2O7 588.04 1.9369 3.11 3.248 1 1 75.61 17 3 33 0 InChI=1S/C24H30Br2O7/c1-11-9-12-14(18(28-3)22(32-7)20(30-5)16(12)25)15-13(10-24(11,2)27)17(26)21(31-6)23(33-8)19(15)29-4/h11,27H,9-10H2,1-8H3/t11-,24-/m0/s1 KMTKKULOWMDTND-BUBHHJDNSA-N COc1c(OC)c2c3c(C[C@@H]([C@@](Cc2c(c1OC)Br)(C)O)C)c(Br)c(c(c3OC)OC)OC NPC113865 C21H28O6 376.19 -2.7848 3.11 2.392 2 4 99.38 16 2 27 0 InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3 OELMAFBLFOKZJD-UHFFFAOYSA-N COc1cc(CCC(CC(CCc2ccc(c(c2)OC)O)O)O)ccc1O NPC113906 C24H26O6 410.17 1.9042 3.44 3.539 1 3 96.22 13 3 30 0 InChI=1S/C24H26O6/c1-12(2)6-8-14-21(27)20-22(28)16-10-17(25)18(26)11-19(16)30-24(20)15(23(14)29-5)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3 NHJUGTUGZNCOKP-UHFFFAOYSA-N COc1c(CC=C(C)C)c2oc3cc(O)c(cc3c(=O)c2c(c1CC=C(C)C)O)O NPC113928 C13H26O2 214.19 -3.0337 2.67 5.863 2 1 37.3 13 0 15 2 InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) SZHOJFHSIKHZHA-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)O NPC113946 C21H26N2O3 354.19 -1.1724 3.22 2.041 5 0 49.85 5 5 26 0 InChI=1S/C21H26N2O3/c1-12(24)8-14-9-19-21(10-18-15(14)11-26-13(2)23(18)19)16-6-4-5-7-17(16)22(3)20(21)25/h4-7,13-15,18-19H,8-11H2,1-3H3/t13-,14-,15-,18+,19+,21-/m1/s1 FUFCKBIZSJGNAI-RKBASDMCSA-N CC(=O)C[C@@H]1C[C@@H]2N3[C@H]([C@@H]1CO[C@@H]3C)C[C@]12c2ccccc2N(C1=O)C NPC11396 C18H26O5 322.18 1.1239 2.89 1.503 5 2 83.83 9 2 23 0 InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,16+,18-/m0/s1 UPYNJRPEKOAWTJ-IIDOJOHISA-N C/C(=C[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@H](CC2=O)O)/CCC=C(C)C NPC113968 C21H20O12 464.10 -4.8524 2.45 -0.185 6 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m1/s1 DCYOADKBABEMIQ-UAUDGOHLSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O NPC113976 C26H36O9 492.24 -0.9622 3.33 3.177 9 0 109.89 13 5 35 0 InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1 QVORLEZTALRJNW-WBTQUOTHSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CC[C@@H]([C@@]12CO1)OC(=O)C)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C NPC113978 C30H50O2 442.38 2.7245 4.54 10.258 2 2 40.46 13 5 32 1 InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)21-13-14-28(7)23-12-11-22-26(4,5)24(31)17-25(32)30(22)18-29(23,30)16-15-27(21,28)6/h9,20-25,31-32H,8,10-18H2,1-7H3/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1 BIOOLEHEEDQHNH-QXTLHTQPSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H](C2(C)C)O)C)C)C NPC113989 C32H50O4 498.37 1.8629 4.54 9.694 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 PHFUCJXOLZAQNH-OTMOLZNZSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C NPC114033 C21H35NO 317.27 -0.5657 3.55 9.105 2 1 32.86 16 1 23 2 InChI=1S/C21H35NO/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-17-21(18-23)22-20/h3-4,16-19,22H,5-15H2,1-2H3/b4-3- LFQGTEBVKFINCF-ARJAWSKDSA-N O=Cc1ccc([nH]1)CCCCCC/C=CCCCCCC(C)C NPC114039 C15H13NO3 255.09 -0.6604 2.67 2.35 2 1 49.77 4 3 19 0 InChI=1S/C15H13NO3/c1-16-11-6-4-3-5-10(11)15(18)14-12(16)7-9(17)8-13(14)19-2/h3-8,17H,1-2H3 UFEDIXBJQROJES-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c1c(n2C)cccc1 NPC114064 C27H40O4 428.29 -4.7639 3.99 9.393 0 3 69.92 20 2 31 2 InChI=1S/C27H40O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h16-21,28-30H,2-15H2,1H3 HACJVLBLYFAKNF-UHFFFAOYSA-N COc1cc(CCCCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC11408 C28H26N2O3 438.19 0.0642 3.99 5.561 2 4 81.27 10 5 33 1 InChI=1S/C28H26N2O3/c1-16(2)12-13-19-24(20-14-29-22-10-6-4-8-17(20)22)26(31)27(32)25(28(19)33-3)21-15-30-23-11-7-5-9-18(21)23/h4-12,14-15,29-32H,13H2,1-3H3 SAKHMTSOQDRICH-UHFFFAOYSA-N COc1c(c(O)c(c(c1CC=C(C)C)c1c[nH]c2c1cccc2)O)c1c[nH]c2c1cccc2 NPC114096 C26H30O13 550.17 -3.5219 2.89 2.88 13 6 201.67 16 4 39 2 InChI=1S/C26H30O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)36-12-16-18(28)20(30)22(32)26(38-16)39-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1 NMJQZNCXSRWPAF-GXMBHZMLSA-N O[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC(=O)c3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]1O)COC(=O)c1ccccc1 NPC11410 C35H46O9 610.31 -2.5505 4.32 5.937 9 4 150.59 21 5 44 2 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](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O NPC114102 C18H21NO4 315.15 -0.9138 2.89 2.854 2 3 82.28 11 2 23 0 InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22) XLIPDHTUSRZSKE-UHFFFAOYSA-N COc1cc(CCC(=NCCc2ccc(cc2)O)O)ccc1O NPC11411 C36H40O14 696.24 -3.5509 3.88 2.198 8 5 192.06 20 6 50 1 InChI=1S/C36H40O14/c1-43-26-12-18(4-8-23(26)37)5-11-30(39)46-17-29-31(40)32(41)33(42)36(50-29)49-25-10-7-20(14-28(25)45-3)35-22-16-47-34(21(22)15-48-35)19-6-9-24(38)27(13-19)44-2/h4-14,21-22,29,31-38,40-42H,15-17H2,1-3H3/b11-5+/t21-,22-,29-,31-,32+,33-,34+,35+,36-/m1/s1 YJJBMEAGCOFGGM-QIWKOVHQSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O NPC114116 C13H16O7 284.09 -2.1045 2.12 0.467 6 4 116.45 8 2 20 0 InChI=1S/C13H16O7/c1-6-9(15)10(16)11(17)13(19-6)20-12(18)7-2-4-8(14)5-3-7/h2-6,9-11,13-17H,1H3/t6-,9-,10+,11+,13-/m0/s1 GDBUPEWJRQHTCI-PGRGYFNBSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)OC(=O)c1ccc(cc1)O NPC114119 C31H36O11 584.23 -3.2897 3.66 1.283 4 4 145.53 19 5 42 1 InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3/t19-,20-,27+,28-,30+,31+/m1/s1 PFZFCRCFYYFTPE-RWMYVIIASA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O NPC114120 C36H40O19 776.22 -4.8272 3.33 -1.479 14 7 260.21 19 8 55 2 InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19+,26+,27+,28-,29-,31+,33+,34+,35+,36-/m1/s1 WTNBRCRYRLAZFO-DSUIHCPPSA-N COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 NPC114124 C22H27NO5 385.19 -0.3099 3.22 2.723 1 1 58.18 14 3 28 0 InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3 VMIFHEUVQQHIOK-UHFFFAOYSA-N CNCCc1c(OC)c(OC)c(c2c1ccc1c2cc(c(c1)OC)OC)OC NPC114144 C16H18O3 258.13 0.1209 2.89 2.484 2 1 46.53 6 2 19 0 InChI=1S/C16H18O3/c1-19-15-7-3-2-5-13(15)6-4-10-16(18)11-8-14(17)9-12-16/h2-8,11,18H,9-10,12H2,1H3/b6-4+/t16-/m1/s1 WJIWNOUBPSGZMZ-MQDFFIGUSA-N COc1ccccc1/C=C/C[C@]1(O)CCC(=O)C=C1 NPC114147 C32H30O7 526.20 -1.4275 4.21 9.123 4 3 113.29 8 5 39 1 InChI=1S/C32H30O7/c33-25(15-14-21-8-3-1-4-9-21)30-26(34)19-27-29(31(30)36)23-18-24(12-7-13-28(35)38-27)39-32(37,20-23)17-16-22-10-5-2-6-11-22/h1-6,8-11,14-17,19,23-24,34,36-37H,7,12-13,18,20H2/b15-14+,17-16+/t23-,24-,32+/m1/s1 GHCSEVTXYYGHAC-JLGPYDEYSA-N O=C1CCC[C@@H]2C[C@@H](c3c(O1)cc(O)c(c3O)C(=O)/C=C/c1ccccc1)C[C@](O2)(O)/C=C/c1ccccc1 NPC114155 C19H16O6 340.09 -2.3533 2.89 1.894 0 5 110.38 9 3 25 0 InChI=1S/C19H16O6/c1-25-19-13(10-2-5-12(20)6-3-10)9-16(23)17(18(19)24)11-4-7-14(21)15(22)8-11/h2-9,20-24H,1H3 ATMBBZRMOGOHOQ-UHFFFAOYSA-N COc1c(cc(c(c1O)c1ccc(c(c1)O)O)O)c1ccc(cc1)O NPC114159 C30H48O5 488.35 -0.046 4.21 6.075 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1 YLHQFGOOMKJFLP-LTFXOGOQSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C NPC114162 C27H40O5 444.29 3.8097 3.88 4.634 5 1 80.67 18 2 32 0 InChI=1S/C27H40O5/c1-16(2)11-10-13-26(9,31)19-15-27(14-12-17(3)4)23(32-19)20(21(28)18(5)6)22(29)25(7,8)24(27)30/h11-12,18-19,31H,10,13-15H2,1-9H3/t19-,26+,27-/m1/s1 XYKOJYNENWCZQN-PGMDNKBISA-N CC(=CCC[C@@]([C@@H]1OC2=C(C(=O)C(C)C)C(=O)C(C(=O)[C@@]2(C1)CC=C(C)C)(C)C)(O)C)C NPC114171 C22H28O8 420.18 -2.3177 3 0.173 2 4 117.84 15 3 30 0 InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m1/s1 ZDVZKBOFCHOPLM-LBTNJELSSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O NPC114172 C78H132O20 1388.93 -3.0634 7.84 8.21 20 8 288.28 40 5 98 4 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 NPC114179 C22H18O10 442.09 -3.5057 2.78 1.228 2 7 177.14 11 4 32 1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1 LSHVYAFMTMFKBA-FPOVZHCZSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC114183 C20H20O5 340.13 0.469 3.11 2.252 3 3 94.83 9 3 25 0 InChI=1S/C20H20O5/c1-8-6-11-7-12-15(16(22)9(2)19(25)20(12,4)5)18(24)14(11)17(23)13(8)10(3)21/h6-7,23-25H,1-5H3 QBGFUEPOOHBTEK-UHFFFAOYSA-N CC1=C(O)C(c2c(C1=O)c(O)c1c(c2)cc(c(c1O)C(=O)C)C)(C)C NPC114188 C44H72O15 840.49 -2.5848 4.65 3.608 15 9 245.29 27 7 59 2 InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1 IWIDIYBHYIVHDJ-CDWPMCCOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)C[C@@H]([C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@]3([C@@H]4[C@H](O)C[C@H]3C(C)C)COC(=O)C)C)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114209 C14H12N2 208.10 -0.358 2.78 5.49 2 1 28.68 2 3 16 1 InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) YTLQFZVCLXFFRK-UHFFFAOYSA-N c1ccc(cc1)Cc1nc2c([nH]1)cccc2 NPC11422 C16H12O5 284.07 -1.4161 2.67 1.797 0 1 57.15 1 5 21 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 NPC114236 C13H22O3 226.16 0.37 2.56 1.187 3 2 57.53 9 1 16 0 InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3/t10-,12-/m0/s1 RZMRKQQJGBTKOK-JQWIXIFHSA-N OC[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)C)O NPC114239 C10H16 136.13 1.5162 2.56 4.177 0 0 0 3 1 10 0 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 GRWFGVWFFZKLTI-RKDXNWHRSA-N CC1=CC[C@@H]2C[C@H]1C2(C)C NPC114242 C14H16O10 344.07 -3.0176 1.9 -2.015 7 7 184.98 11 2 24 1 InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1 OGYBSNRRBNHPNK-FTBFGRRBSA-N O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O NPC114257 C29H26O13 582.14 -4.1879 3.22 -0.475 8 8 231.51 15 5 42 1 InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1 AOJYFODHRHWWEN-GQUXZSRASA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2C(=O)C)O)c2c(C)cc(c3c2C(=O)c2cccc(c2C3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114270 C3H8O2 76.05 -0.9081 1.57 -0.748 2 2 40.46 4 0 5 0 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 DNIAPMSPPWPWGF-UHFFFAOYSA-N OCC(O)C NPC114274 C22H30O5 374.21 0.261 3.33 2.147 5 3 94.83 8 4 27 0 InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1 RIPUUOOMDLZCBV-QYVBNZPWSA-N O=C1C=C[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C(=O)O)C)C)O)C NPC114287 C53H82O22 1070.53 -4.0445 4.87 2.692 22 11 339.74 30 9 75 3 InChI=1S/C53H82O22/c1-22-12-15-53(17-16-51(6)25-10-11-32-50(4,5)33(73-46-40(62)35(57)29(55)19-68-46)13-14-52(32,7)26(25)8-9-27(51)28(53)18-22)49(66)75-48-42(64)38(60)36(58)30(71-48)20-69-45-43(65)39(61)44(31(72-45)21-67-24(3)54)74-47-41(63)37(59)34(56)23(2)70-47/h9,23,25-26,28-48,55-65H,1,8,10-21H2,2-7H3/t23-,25+,26-,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53-/m0/s1 QBCOXVISDDNXBQ-SGERFESZSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(=C)C[C@H]4C4=CC[C@H]5[C@H]([C@@]4(CC3)C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[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 NPC114298 C15H20O3 248.14 -0.2987 2.78 3.087 1 1 46.53 10 1 18 0 InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+ PHHDVGGCTAPBHF-AATRIKPKSA-N CCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC114304 C54H88O23 1104.57 -4.8578 4.87 2.904 23 14 374.13 34 9 77 3 InChI=1S/C54H88O23/c1-49(2)14-16-54(48(68)69)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-46-42(37(64)33(60)26(20-56)72-46)77-45-40(67)41(35(62)28(22-58)71-45)75-47-43(38(65)34(61)27(21-57)73-47)76-44-39(66)36(63)32(59)25(19-55)70-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,68,69)/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,51-,52+,53+,54-/m0/s1 XJPIPOSYWXKDBB-LCDRBKHTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC114306 C42H64O14 792.43 -0.7503 4.54 3.145 14 2 178.04 24 7 56 2 InChI=1S/C42H64O14/c1-11-20(2)37(47)54-34-35-39(7)15-13-26(53-29-19-28(48-9)32(23(5)50-29)55-38-31(46)33(49-10)30(45)22(4)51-38)18-25(39)12-16-41(35)42(56-41)17-14-27(21(3)43)40(42,8)36(34)52-24(6)44/h11,22-23,25-36,38,45-46H,12-19H2,1-10H3/b20-11+/t22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+,42-/m1/s1 OHDJGUWKOIBIKY-SGFNNURDSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](OC(=O)/C(=C/C)/C)[C@@H](OC(=O)C)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C NPC114310 C6H5NO2 123.03 -0.2398 1.79 0.637 3 1 50.19 2 1 9 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 NPC11432 C33H40O19 740.22 -6.9256 3 -1.488 15 11 304.21 21 6 52 2 InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11?,17?,19-,20?,21?,23+,24?,25?,26?,27?,30?,31?,32?,33?/m0/s1 WRXVPTMENPZUIZ-BRKOFTMQSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(COC2O[C@@H](C)[C@@H]([C@H](C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O NPC114325 C7H8O2 124.05 -0.5121 2.01 1.389 0 1 29.46 3 1 9 0 InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N COc1ccccc1O NPC114327 C14H12 180.09 0.4678 3 8.646 0 0 0 2 2 14 1 InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11- PJANXHGTPQOBST-QXMHVHEDSA-N c1ccc(cc1)/C=Cc1ccccc1 NPC11433 C5H9NO2 115.06 -1.3817 1.68 -0.185 3 2 49.33 2 1 8 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 NPC114333 C38H50O6 602.36 4.7924 4.98 9.555 4 3 111.9 23 3 44 2 InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)13-15-28-22-37(19-17-24(3)4)33(42)31(32(41)27-14-16-29(39)30(40)21-27)34(43)38(35(37)44,36(28,8)9)20-18-25(5)6/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-13+/t28-,37+,38-/m1/s1 KRJWRFOMKSOZGO-KMIQQCGBSA-N CC(=CC[C@]12C[C@@H](C/C=C(/CCC=C(C)C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)C NPC114335 C24H23NO3 373.17 0.9571 3.66 5.316 1 1 51.58 9 4 28 1 InChI=1S/C24H23NO3/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/h6-12,26H,1-5H3 JTZHYHRJMAAGGY-UHFFFAOYSA-N COc1cccc2c1c(OC)cc(c2c1ccc2c(c1O)c(C)nc(c2)C)C NPC114345 C12H16O4 224.10 -1.2216 2.34 1.183 4 2 66.76 5 2 16 0 InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+/t8-,11-/m0/s1 DQNGMIQSXNGHOA-GMUFXDHJSA-N CCC/C=C1/OC(=O)C2=C1CC[C@@H]([C@@H]2O)O NPC114357 C31H38O11 586.24 -1.1309 3.66 1.155 11 3 165.89 16 5 42 1 InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 OVMSOCFBDVBLFW-VHLOTGQHSA-N 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](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C NPC114364 C19H19NO4 325.13 -0.4201 3 1.645 1 1 51.16 4 5 24 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 COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@H](C2)N(C)CC3 NPC114365 C20H24O9 408.14 -0.745 2.67 1.176 9 2 128.59 7 6 29 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 NPC114378 C33H54O6 546.39 1.7552 4.43 9.449 6 2 93.06 16 5 39 1 InChI=1S/C33H54O6/c1-28(2)22-12-17-32(7)23(30(22,5)15-13-24(28)38-27(36)19-26(34)35)10-9-20-21(11-16-31(20,32)6)33(8)18-14-25(39-33)29(3,4)37/h20-25,37H,9-19H2,1-8H3,(H,34,35)/t20-,21+,22+,23-,24-,25-,30+,31-,32-,33+/m1/s1 PYEPYIQOBUHNRP-ZLPWZIBNSA-N OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C NPC114389 C29H48O3 444.36 0.2857 4.32 7.877 3 2 52.99 14 5 32 1 InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31/h17-21,23,25-26,30-31H,7-16H2,1-6H3/t18-,19-,20+,21-,23+,25+,26+,27-,28-,29+/m1/s1 LDTVSAVVGTWARS-JTJZISEOSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@]21[C@H]([C@H]3O)O2)O)C NPC114392 C14H12O5 260.07 -1.8337 2.45 2.157 0 5 101.15 7 2 19 0 InChI=1S/C14H12O5/c15-10-3-8(4-11(16)7-10)1-2-9-5-12(17)14(19)13(18)6-9/h1-7,15-19H/b2-1+ PBRNOKNVNSKDQZ-OWOJBTEDSA-N Oc1cc(/C=C/c2cc(O)c(c(c2)O)O)cc(c1)O NPC114410 C36H40O10 632.26 -0.0172 4.32 7.108 10 2 153.5 16 5 46 1 InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m0/s1 LFPSUBPBKLUQAL-OBSWDRTESA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 NPC114441 C42H66O13 778.45 -0.7618 4.65 6.838 13 7 212.67 21 7 55 3 InChI=1S/C42H66O13/c1-20-26(43)27(44)28(45)34(52-20)54-31-29(46)32(33(48)49)55-35(30(31)47)53-25-12-13-39(6)23(38(25,4)5)11-14-41(8)24(39)10-9-21-22-19-37(2,3)15-17-42(22,36(50)51)18-16-40(21,41)7/h9,20,22-32,34-35,43-47H,10-19H2,1-8H3,(H,48,49)(H,50,51)/t20-,22-,23-,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 NSJVFPXRIPXFLW-RWTBGSELSA-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]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC11445 C34H42N2O2 510.32 1.5702 4.76 8.574 4 2 65.45 9 5 38 1 InChI=1S/C34H42N2O2/c1-6-26-23(4)19-25-14-11-13-22(3)18-21(2)12-7-10-17-30(37)34(25)31(26)32(36-33(34)38)24(5)28-20-35-29-16-9-8-15-27(28)29/h8-11,14-20,22,24-26,31-32,35H,6-7,12-13H2,1-5H3,(H,36,38)/b14-11+,17-10+,21-18+/t22-,24+,25-,26+,31-,32-,34+/m0/s1 MMDCZRJSKCICND-PYZWPHHPSA-N CC[C@@H]1C(=C[C@H]2[C@]3([C@@H]1[C@@H](N=C3O)[C@@H](c1c[nH]c3c1cccc3)C)C(=O)/C=C/CC/C(=C/[C@H](C/C=C/2)C)/C)C NPC114464 C10H8O4 192.04 0.4814 2.12 0.492 4 0 52.6 0 3 14 0 InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2 JLUQTCXCAFSSLD-UHFFFAOYSA-N O=C1C=CC2(O1)CCC12C=CC(=O)O1 NPC114468 C16H15NO6 317.09 -1.6328 2.45 -0.231 2 3 99.46 8 3 23 0 InChI=1S/C16H15NO6/c1-17-12-7(4-5-8(18)15(12)22-2)14(21)11-9(19)6-10(20)16(23-3)13(11)17/h4-6,18-20H,1-3H3 KUASSSAVQTUJGE-UHFFFAOYSA-N COc1c(O)ccc2c1n(C)c1c(c2=O)c(O)cc(c1OC)O NPC114484 C48H76O18 940.50 -2.6662 4.76 5.532 18 10 291.82 27 8 66 3 InChI=1S/C48H76O18/c1-21-28(50)30(52)32(54)39(61-21)64-36-34(56)37(38(58)59)65-41(35(36)57)63-27-12-13-45(6)25(44(27,4)5)11-14-47(8)26(45)10-9-22-23-19-43(2,3)15-17-48(23,18-16-46(22,47)7)42(60)66-40-33(55)31(53)29(51)24(20-49)62-40/h9,21,23-37,39-41,49-57H,10-20H2,1-8H3,(H,58,59)/t21-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1 LBHYRBPEXITYTN-WYPLEBMUSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC11449 C18H12Br2O4 449.91 1.3609 2.78 4.855 2 1 55.76 7 3 24 0 InChI=1S/C18H12Br2O4/c1-23-12-4-2-10(3-5-12)6-16-13(9-17(21)24-16)11-7-14(19)18(22)15(20)8-11/h2-9,22H,1H3 KBZLYXAVDMVYSJ-UHFFFAOYSA-N COc1ccc(cc1)C=C1OC(=O)C=C1c1cc(Br)c(c(c1)Br)O NPC114505 C26H34O11 522.21 -3.9444 3.11 0.403 7 6 167.53 18 4 37 1 InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1 VTKHRLZMWODHJA-KUCLMONLSA-N OCCCc1cc(OC)c2c(c1)[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O2)c1ccc(c(c1)OC)O NPC114513 C21H16O5 348.10 -0.974 3.22 2.984 4 0 73.58 3 5 26 0 InChI=1S/C21H16O5/c1-21-5-3-4-10-9-26-20(17(10)21)19(24)13-6-12-11(7-14(13)21)15(22)8-16(25-2)18(12)23/h6-9H,3-5H2,1-2H3/t21-/m0/s1 RGVWNPNSTILHHK-NRFANRHFSA-N COC1=CC(=O)c2c(C1=O)cc1c(c2)[C@]2(C)CCCc3c2c(C1=O)oc3 NPC114517 C3H7NO2 89.05 -0.9433 1.46 -1.026 3 2 63.32 4 0 6 0 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N NCCC(=O)O NPC11453 C26H30O10 502.18 -0.818 3.22 3.192 4 0 107.98 17 4 36 1 InChI=1S/C26H30O10/c1-15(27)31-11-19(5-17-7-21(29-3)25-23(9-17)33-13-35-25)20(12-32-16(2)28)6-18-8-22(30-4)26-24(10-18)34-14-36-26/h7-10,19-20H,5-6,11-14H2,1-4H3/t19-,20-/m1/s1 HIELASMWAXKZPF-WOJBJXKFSA-N COc1cc(C[C@@H]([C@H](Cc2cc(OC)c3c(c2)OCO3)COC(=O)C)COC(=O)C)cc2c1OCO2 NPC114540 C34H50O6 554.36 3.6187 4.54 6.218 6 1 89.9 20 3 40 1 InChI=1S/C34H50O6/c1-21(2)13-14-27(39-24(5)36)22(3)11-10-12-23(4)31-26(38)19-29-32(7)18-16-30(40-25(6)37)34(9,20-35)28(32)15-17-33(29,31)8/h10-13,27-30,35H,14-20H2,1-9H3/b12-10+,22-11+,31-23+/t27-,28+,29-,30-,32-,33-,34+/m0/s1 ZFNWQRALNVEBDQ-JVSWWXGHSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@]1([C@H]2CC(=O)/C/1=C(C=CC=C([C@@H](OC(=O)C)CC=C(C)C)/C)/C)C)C)OC(=O)C NPC114550 C27H26O11 526.15 -2.193 3.22 1.612 6 3 142.37 11 6 38 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 COc1cc2c(O[C@@H]3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)c3COC(=O)c3c(c2cc1OC)c1ccc2c(c1)OCO2 NPC11456 C35H62O8 610.44 -7.8354 4.43 7.368 8 4 133.52 32 2 43 2 InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-16-21-30(38)32-23-24-33(42-32)31(39)22-17-20-28(36)18-14-12-13-15-19-29(37)25-27-26-35(2,41)43-34(27)40/h26,29-33,37-39,41H,3-25H2,1-2H3/t29-,30-,31-,32-,33-,35?/m1/s1 GJVIOLYTKAYTOT-QEGRAPCLSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCC[C@H](CC1=CC(OC1=O)(C)O)O)O)O NPC114586 C2H2O2 58.01 0.7362 1.46 -0.526 2 0 34.14 1 0 4 0 InChI=1S/C2H2O2/c3-1-2-4/h1-2H LEQAOMBKQFMDFZ-UHFFFAOYSA-N O=CC=O NPC114594 C13H10O2 198.07 1.1052 2.67 4.292 2 0 26.3 2 2 15 0 InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h2-9H,1H2/b7-3+ NCJLODXKOVAPFB-XVNBXDOJSA-N C=C/C=C/c1cc2ccccc2c(=O)o1 NPC114620 C11H8O4 204.04 -1.1445 2.23 -0.113 3 1 66.9 2 3 15 0 InChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3 XYOABSOIKCDDDO-UHFFFAOYSA-N Oc1cccc2c1C(=O)C1OC1(C2=O)C NPC114637 C11H9NO2 187.06 -0.8173 2.34 2.129 3 0 39.07 3 2 14 0 InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3 LCJLFGSKHBDOAY-UHFFFAOYSA-N O=Cc1cn(c2c1cccc2)C(=O)C NPC11464 C19H18N2O2 306.14 -0.4578 3.11 3.213 2 2 69.04 7 3 23 0 InChI=1S/C19H18N2O2/c1-12(13-3-5-15(22)6-4-13)16-7-8-17(23-2)18-14(9-10-20)11-21-19(16)18/h3-8,11-12,21-22H,9H2,1-2H3/t12-/m0/s1 VSFGQNYRFGEQHT-LBPRGKRZSA-N N#CCc1c[nH]c2c1c(OC)ccc2[C@H](c1ccc(cc1)O)C NPC114640 C24H50NO7P 495.33 -6.2755 3.11 5.462 7 1 114.93 30 0 33 2 InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 ASWBNKHCZGQVJV-HSZRJFAPSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O NPC114651 C20H32O 288.25 3.2585 3.55 5.091 1 1 20.23 5 2 21 1 InChI=1S/C20H32O/c1-14-7-6-8-15(2)13-18(21)19-16(3)10-12-17(11-9-14)20(19,4)5/h8,17-18,21H,1,6-7,9-13H2,2-5H3/b15-8+/t17-,18-/m1/s1 BVJVBWNCZZIHMV-ZGOKVMRMSA-N C=C1CC/C=C(C)/C[C@H](C2=C(CC[C@@H](CC1)C2(C)C)C)O NPC114652 C32H30O7 526.20 -1.498 4.21 7.368 4 2 102.29 5 6 39 1 InChI=1S/C32H30O7/c33-24-17-26(21-10-5-2-6-11-21)38-31-29-22-16-23(12-7-13-28(35)37-27(29)18-25(34)30(24)31)39-32(36,19-22)15-14-20-8-3-1-4-9-20/h1-6,8-11,14-15,18,22-23,26,34,36H,7,12-13,16-17,19H2/b15-14+/t22-,23-,26+,32+/m1/s1 OBHPJLGLCYCFQD-BPIPNUHISA-N O=C1CCC[C@@H]2C[C@@H](c3c(O1)cc(O)c1c3O[C@@H](CC1=O)c1ccccc1)C[C@](O2)(O)/C=C/c1ccccc1 NPC114659 C36H49NO17 767.30 -4.9303 3.44 0.804 16 10 279.27 26 5 54 3 InChI=1S/C36H49NO17/c1-17-25(41)32(53-34-30(46)28(44)26(42)22(15-38)51-34)33(54-35-31(47)29(45)27(43)23(16-39)52-35)36(49-17)50-21-10-5-19(6-11-21)13-14-37-24(40)12-7-18-3-8-20(48-2)9-4-18/h3-12,17,22-23,25-36,38-39,41-47H,13-16H2,1-2H3,(H,37,40)/b12-7+/t17-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1 YRGVFOFEUQMGQT-BZZIOBFNSA-N COc1ccc(cc1)/C=C/C(=NCCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC11466 C16H17NOS 271.10 1.1785 2.89 3.603 2 0 48.55 5 2 19 0 InChI=1S/C16H17NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-6,8-12,14H,3,7,13H2/b2-1+,9-4+,11-5+ PQZFVGYQXOZIIR-DEVQJBAHSA-N O=C(N1CCCC=C1)/C=C/C=C/C=C/c1cccs1 NPC114682 C9H10O3 166.06 -1.138 2.12 0.456 2 2 57.53 5 1 12 0 InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2 LTEPZFZSPZASKJ-UHFFFAOYSA-N OCCC(=O)c1ccc(cc1)O NPC114694 C35H64O7 596.47 -8.338 4.54 8.873 7 4 116.45 32 2 42 2 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-12-11-13-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1 DRFBUADSYRWIKE-LKSAKRJGSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC114700 C39H60O11 704.41 -0.0761 4.54 6.009 11 3 150.21 19 8 50 2 InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-27(43)28(46-20(2)40)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1 RQEFTCPCSKWKPF-SQLYFSCNSA-N CC(=O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(OC(=O)C)(C)C)C NPC114727 C15H20O4 264.14 1.7503 2.67 0.929 4 1 63.6 9 1 19 0 InChI=1S/C15H20O4/c1-9(2)5-12(16)6-10(3)7-14(17)13-8-19-15(18)11(13)4/h5,7,13-14,17H,4,6,8H2,1-3H3/b10-7+/t13-,14+/m1/s1 FQUMNEMBNIZUPZ-OSTYMCCRSA-N O[C@H]([C@@H]1COC(=O)C1=C)/C=C(/CC(=O)C=C(C)C)C NPC114740 C22H28O13 500.15 -3.2359 2.45 -0.854 10 6 193.83 14 4 35 1 InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 FCIZPHNZRNLUJD-HLUXVQISSA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC114741 C23H31NO4 385.23 0.7419 3.44 6.926 5 3 90.61 17 1 28 2 InChI=1S/C23H31NO4/c1-4-17(2)23(18(3)20(25)13-9-6-10-14-21(24)26)28-22(27)16-15-19-11-7-5-8-12-19/h5-12,14-18,20,23,25H,4,13H2,1-3H3,(H2,24,26)/b9-6+,14-10-,16-15+/t17-,18-,20-,23+/m1/s1 QAHZDGAHECEVRM-HXKCHMFGSA-N CC[C@H]([C@@H]([C@@H]([C@@H](C/C=C/C=CC(=N)O)O)C)OC(=O)/C=C/c1ccccc1)C NPC114743 C30H48O4 472.36 1.3251 4.32 9.429 4 3 77.76 14 5 34 1 InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 YWPLTMNXKKXXII-CYWJYPAKSA-N OC/C(=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(=O)O NPC114791 C41H32O26 940.12 -7.5719 3.11 0.697 11 15 444.18 31 6 67 3 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 NPC114806 C42H62N8O10 838.46 -1.0217 4.1 2.304 18 9 296.4 29 2 60 3 InChI=1S/C42H62N8O10/c1-8-32-39(55)49-35(41(58)59)27(5)37(53)47-30(16-12-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(40(56)57)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(60-7)23-28-14-10-9-11-15-28/h8-11,14-15,17-18,22,25-27,29-31,33,35H,12-13,16,19-21,23H2,1-7H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H4,43,44,45)/b18-17+,24-22+,32-8-/t25-,26-,27-,29-,30-,31+,33-,35+/m0/s1 YCFHEUGHSRSOFR-LTNJPURBSA-N CO[C@H]([C@H](/C=C(/C=C/[C@@H]1N=C(O)[C@H](CCCCNC(=N)N)N=C(O)[C@@H](C)[C@@H](N=C(/C(=C/C)/N(C(=O)CC[C@@H](N=C([C@H]1C)O)C(=O)O)C)O)C(=O)O)C)C)Cc1ccccc1 NPC114808 C28H37NO3 435.28 1.7183 4.1 6.525 4 1 58.89 7 5 32 1 InChI=1S/C28H37NO3/c1-17(2)14-19-16-26(3)23-11-10-18-15-22(30)20-8-6-7-9-21(20)29-25(31)28(18,5)27(23,4)13-12-24(26)32-19/h6-9,14,18-19,23-24H,10-13,15-16H2,1-5H3,(H,29,31)/t18-,19-,23-,24-,26-,27-,28+/m0/s1 WPOJQZPWCWZDGM-VSUSBFIXSA-N CC(=C[C@@H]1O[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3[C@]([C@]1(CC2)C)(C)C(=Nc1c(C(=O)C3)cccc1)O)C NPC114841 C7H10O 110.07 0.7043 2.12 1.731 1 0 17.07 1 1 8 0 InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2 DCFDVJPDXYGCOK-UHFFFAOYSA-N O=CC1CCC=CC1 NPC114845 C20H24O4 328.17 1.9986 3.22 5.53 2 0 44.76 11 2 24 1 InChI=1S/C20H24O4/c1-16(2)14-22-20(21)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3/b6-4+,9-7+,10-8+ UGIIJGKKURXGFX-FCGWLDPVSA-N CC(COC(=O)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)C NPC114874 C42H72O14 800.49 -1.7252 4.54 3.873 14 10 239.22 28 6 56 2 InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1 YURJSTAIMNSZAE-HHNZYBFYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114880 C20H26O5 346.18 0.5556 3.11 2.736 4 1 72.2 9 4 25 0 InChI=1S/C20H26O5/c1-5-13(9-21)18(22)24-17-16-11(2)10-23-14(16)8-20-15(25-20)7-6-12(3)19(17,20)4/h5,10,12,15,17,21H,6-9H2,1-4H3/b13-5-/t12-,15+,17+,19-,20+/m0/s1 HIPQZGAHMOISRN-FOGDXZIMSA-N C/C=C(C(=O)O[C@@H]1c2c(C)coc2C[C@@]23[C@@]1(C)[C@@H](C)CC[C@H]3O2)/CO NPC114891 C21H36O2 320.27 -0.0422 3.55 6.406 2 2 40.46 6 4 23 1 InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 YWYQTGBBEZQBGO-BERLURQNSA-N O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C NPC114901 C19H22O6 346.14 -1.6569 2.89 1.622 3 4 99.38 13 2 25 0 InChI=1S/C19H22O6/c1-24-17-11-13(3-2-10-20)4-9-16(17)25-18(12-21)19(23)14-5-7-15(22)8-6-14/h2-9,11,18-23H,10,12H2,1H3/b3-2+/t18-,19-/m1/s1 YCPLFSHHVNUIPO-CJIROOEOSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(cc1)O)O)CO NPC11491 C31H43ClO12 642.24 -0.0178 3.44 2.632 12 1 164.26 19 4 44 1 InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-21-12-22(41-18(6)34)30(13-39-30)25-27(42-19(7)35)31(38)16(4)28(37)44-26(31)24(32)15(3)9-10-20(29(21,25)8)40-17(5)33/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3/t16-,20-,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1 RUUYNOJIWKAXLY-BXMDPOMVSA-N CC(CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@]2([C@H]3[C@@]1(C)[C@H](CCC(=C)[C@@H]([C@H]1[C@@]([C@H]3OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C)OC2)C NPC114918 C27H38O4 426.28 4.4136 3.99 6.463 2 3 77.76 20 1 31 2 InChI=1S/C27H38O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18,28-29H,6-8,11-13,16H2,1-5H3,(H,30,31)/b20-10+,21-15+,23-14- ASCPFLQSHKBTRD-FWXQPYBBSA-N C/C(=CCC/C(=C/Cc1cc(O)cc(c1O)C)/C)/CC/C=C(C(=O)O)/CCC=C(C)C NPC114927 C35H40O7 572.28 1.1358 4.54 11.058 7 0 88.13 15 5 42 1 InChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+/t23-,27-,28+,29+,32+,34-,35+/m1/s1 AHOFVTNVINYGSD-ZJOPKJPFSA-N O=C(O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C)/C=C/c1ccccc1 NPC114939 C38H60O9 660.42 -5.6061 4.65 6.125 9 5 153.75 23 5 47 2 InChI=1S/C38H60O9/c1-35-24-31(41)34-30(38(35,45)21-18-29(35)27-14-15-32(42)46-25-27)17-20-37(44)23-28(16-19-36(34,37)26-40)47-33(43)13-11-9-7-5-3-2-4-6-8-10-12-22-39/h14-15,25,28-31,34,39-41,44-45H,2-13,16-24,26H2,1H3/t28-,29+,30+,31+,34+,35+,36-,37-,38-/m0/s1 ZYNSTXVXEDNVFS-XJBAPAIJSA-N OCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)CO NPC114961 C39H60O10 688.42 0.9631 4.65 5.518 10 4 159.82 23 5 49 2 InChI=1S/C39H60O10/c1-20(2)21(3)10-11-23(34(46)49-35-33(45)32(44)31(43)27(19-40)48-35)30-26(47-22(4)41)18-39(9)25-12-13-28-36(5,6)29(42)15-16-37(28,7)24(25)14-17-38(30,39)8/h20,23,26-28,30-33,35,40,43-45H,3,10-19H2,1-2,4-9H3/t23-,26-,27-,28+,30+,31-,32+,33-,35+,37-,38-,39+/m1/s1 RSBAXXTZWHYISF-BBOOSNPVSA-N OC[C@H]1O[C@@H](OC(=O)[C@@H]([C@H]2[C@H](OC(=O)C)C[C@@]3([C@]2(C)CCC2=C3CC[C@@H]3[C@]2(C)CCC(=O)C3(C)C)C)CCC(=C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC114974 C12H11NO4 233.07 -0.5607 2.23 -0.072 5 1 76.49 5 2 17 0 InChI=1S/C12H11NO4/c1-6-10(15)7-3-4-13-8(5-14)9(7)11(16)12(6)17-2/h3-4,14H,5H2,1-2H3 RKJCLRAJHCIHAH-UHFFFAOYSA-N COC1=C(C)C(=O)c2c(C1=O)c(CO)ncc2 NPC114979 C15H20O4 264.14 0.3058 2.67 0.293 4 2 66.76 3 2 19 0 InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1 KNEQPJSDSYNUHP-RFPYWGSLSA-N C/C/1=C[C@@H](O)[C@H]2[C@H](CC(=C)[C@@H](CC1)O)OC(=O)C2=C NPC114990 C7H14N2O4S2 254.04 -1.0837 1.35 -2.954 6 4 177.24 12 0 15 0 InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 JMQMNWIBUCGUDO-WHFBIAKZSA-N N[C@H](C(=O)O)CSCSC[C@@H](C(=O)O)N NPC115013 C55H94O24 1138.61 -8.2151 4.87 4.847 24 8 333.04 35 6 79 3 InChI=1S/C55H94O24/c1-11-13-19-22-32-23-20-17-15-14-16-18-21-24-33(56)73-46-41(64)43(30(9)70-54(46)78-45-37(60)35(58)28(7)68-53(45)72-32)76-55-48(75-50(66)26(5)12-2)47(79-51-39(62)36(59)34(57)27(6)67-51)44(31(10)71-55)77-52-40(63)38(61)42(29(8)69-52)74-49(65)25(3)4/h25-32,34-48,51-55,57-64H,11-24H2,1-10H3/t26-,27-,28+,29-,30-,31-,32-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,51-,52-,53-,54-,55-/m0/s1 IEFBWUNIFJHUDL-WBUXSDOXSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)O[C@@H](C)[C@@H]([C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C(C)C NPC115021 C20H30O3 318.22 2.0347 3.33 6.091 3 1 46.53 8 3 23 1 InChI=1S/C20H30O3/c1-13-6-5-7-17-19(13,3)10-8-14(2)20(17,4)12-16(21)15-9-11-23-18(15)22/h6,9,14,16-17,21H,5,7-8,10-12H2,1-4H3/t14-,16+,17+,19+,20+/m1/s1 KWTXYVRTXYEKJE-GVJFSJSTSA-N O=C1OCC=C1[C@H](C[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)O NPC115022 C21H24O8 404.15 -2.2515 2.89 2.847 5 5 128.84 12 3 29 0 InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 MFMQRDLLSRLUJY-DXKBKAGUSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC115023 C29H46O 410.35 1.9128 4.54 11.064 1 0 17.07 11 4 30 1 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 MKGZDUKUQPPHFM-LPJPOILFSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C NPC115049 C10H6Cl2N2O2 255.98 1.7283 1.9 2.865 1 1 58.93 5 2 16 0 InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H QJBZDBLBQWFTPZ-UHFFFAOYSA-N Clc1c[nH]cc1c1cccc(c1N(=O)=O)Cl NPC115123 C22H18O7 394.11 -0.5376 3.11 2.536 2 0 72.45 7 5 29 0 InChI=1S/C22H18O7/c1-24-15-5-4-11(6-16(15)25-2)19-12-7-17-18(29-10-28-17)8-13(12)21(26-3)14-9-27-22(23)20(14)19/h4-8H,9-10H2,1-3H3 SFPLCCUNXOBTQY-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)OC NPC115144 C20H22N2O6 386.15 -1.8025 2.78 2.636 4 4 124.1 11 3 28 0 InChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)27-19(20(28-17)22-12(2)24)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1 MXCCEJSRHCXZMV-UXHICEINSA-N CC(=N[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)O)O)CCN=C(O)C)O NPC115159 C15H12O4 256.07 -1.2836 2.67 2.764 1 3 77.76 6 2 19 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 Oc1ccc(cc1)/C=CC(=O)c1ccc(cc1O)O NPC115165 C50H82O23 1050.52 -6.3588 4.43 0.16 23 13 355.29 28 10 73 3 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 OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC115179 C20H28O4 332.20 1.2015 3.22 1.878 4 1 59.06 6 3 24 0 InChI=1S/C20H28O4/c1-13-7-8-17-20(4,24-17)11-9-14-15(6-5-10-19(2,3)22)18(21)23-12-16(13)14/h5-6,10,14,16-17,22H,1,7-9,11-12H2,2-4H3/b10-5+,15-6+/t14-,16+,17+,20+/m1/s1 YXTOBXGODMEKLL-GQSXVQPESA-N C=C1CC[C@@H]2O[C@]2(CC[C@H]2[C@H]1COC(=O)/C/2=C/C=C/C(O)(C)C)C NPC115188 C22H32O3 344.24 -0.8052 3.55 9.71 2 2 57.53 16 1 25 2 InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4+,8-7+ KAOMOVYHGLSFHQ-AOSYACOCSA-N CCC/C=C/C/C=C/CCCCCCCc1cccc(c1C(=O)O)O NPC115203 C40H40O12 712.25 -1.7611 4.54 5.613 4 3 159.44 24 5 52 2 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(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O NPC115207 C20H22O6 358.14 -2.0222 3 1.684 2 2 77.38 8 4 26 0 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1 HGXBRUKMWQGOIE-FEBSWUBLSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)O NPC115232 C13H9NO2 211.06 -0.1405 2.56 2.19 3 1 49.93 1 3 16 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(C1=O)c1ccccc1[nH]2 NPC115249 C21H22O7 386.14 -0.0648 3 2.392 5 3 113.29 10 3 28 0 InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(21(3,26)19(24)15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-7,9,17,22-23,26H,8,10H2,1-3H3/b5-4+/t17-,21-/m1/s1 GIROBNCADSJPIJ-OQBWYENPSA-N C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)c1c(C)cc(cc1O)O)(C)O NPC115257 C28H36O12 564.22 0.5691 3.22 1.033 12 1 164.26 17 4 40 1 InChI=1S/C28H36O12/c1-12-9-19(35-14(3)29)23(37-16(5)31)26(7)21(13(2)11-18(33)22(26)36-15(4)30)24(38-17(6)32)28-20(10-12)39-25(34)27(28,8)40-28/h10-11,18-24,33H,9H2,1-8H3/b12-10-/t18-,19-,20+,21-,22+,23+,24-,26-,27+,28+/m1/s1 VXXBZAXZKYSETM-FNHPPFIMSA-N CC(=O)O[C@@H]1C/C(=C[C@@H]2OC(=O)[C@]3([C@]2([C@@H]([C@@H]2[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)C)[C@H](O)C=C2C)OC(=O)C)O3)C)/C NPC115281 C22H22O8 414.13 -1.129 3 1.326 2 1 92.68 8 5 30 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]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O NPC115282 C58H57N13O16S5 1351.26 -0.4257 4.1 4.133 28 10 562.22 22 12 92 2 InChI=1S/C58H57N13O16S5/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-33(20-91-53)49(77)70-42-43-44(87-35-12-58(4,81)45(71(5)6)23(3)86-35)57(80)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)56(79)85-15-28(61-47(75)31-19-92-55(42)66-31)52-62-29(16-89-52)39-25(51-64-32(18-88-51)48(76)68-37)11-34(73)41(67-39)54-63-30(17-90-54)46(59)74/h8-11,16-21,23,28,35,37,42-45,60,72-73,81H,12-15H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/b38-22+/t21-,23+,28+,35+,37+,42+,43+,44+,45-,58+/m1/s1 HRIFYBRRXQXAKA-TUVVMWSLSA-N CO/C(=C1/N=C(O)[C@@H](N=C(O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)[C@H]2N=C(c3nc([C@@H](N=C(c4nc1sc4)O)[C@@H]1OCc4c([nH]c5c4c(COC(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)O)N(C)C)ccc5)C(=O)OC2)sc3)O)c1scc(n1)C(=N)O)[C@H](O)C)/C NPC115284 C38H42N2O6 622.30 0.274 4.76 6.098 2 0 61.86 10 6 46 1 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 NPC115303 C32H46O9 574.31 -0.0861 3.99 1.637 9 3 155.27 19 4 41 0 InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19-22,27,35-36H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,20+,21+,22+,27-,30+,31+,32+/m1/s1 OEHYQHPDUCRLMW-BHYSALSHSA-N O=C(CC(C(=O)O)C)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC115324 C16H14O4 270.09 -0.4845 2.78 2.526 0 2 62.83 6 3 20 0 InChI=1S/C16H14O4/c1-9-11(6-10(19-2)7-14(9)18)16-8-12-13(17)4-3-5-15(12)20-16/h3-8,17-18H,1-2H3 GUQBHRSHFCOITG-UHFFFAOYSA-N COc1cc(O)c(c(c1)c1oc2c(c1)c(O)ccc2)C NPC115335 C25H26O4 390.18 1.6718 3.77 4.665 0 1 47.92 7 5 29 0 InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1 XDRMVDDOBVPELW-CYFREDJKSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)C NPC115343 C14H15NO8 325.08 -3.356 2.01 -1.48 6 6 152.2 6 4 23 1 InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1 VREZDOWOLGNDPW-ALTGWBOUSA-N O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)N=C(c1c2cc2OCOc2c1O)O NPC115349 C30H42O8 530.29 -0.9349 3.88 2.487 8 1 99.28 9 8 38 0 InChI=1S/C30H42O8/c1-16-25(32)20(33-4)13-24(35-16)36-19-6-8-26(2)17(11-19)5-10-28-21(26)7-9-27(3)29(28,38-28)14-22-30(27,37-22)18-12-23(31)34-15-18/h12,16-17,19-22,24-25,32H,5-11,13-15H2,1-4H3/t16-,17-,19+,20-,21-,22-,24+,25+,26+,27+,28+,29-,30-/m1/s1 SEHQMXOXGIZASS-KMNGBJDXSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)C[C@@H]2[C@]3(O2)C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C NPC115352 C15H19ClO5 314.09 -0.1375 2.45 0.566 5 2 79.29 5 4 21 0 InChI=1S/C15H19ClO5/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11-,13-,14+,15+/m0/s1 LSJACVRYYGZXIP-CJGKHJOQSA-N O=C1O[C@H]2[C@H](C1=C)CC[C@]([C@]13[C@@H]2[C@@](C)(O)[C@H]([C@@H]3O1)Cl)(C)O NPC115379 C12H14O3 206.09 0.0715 2.45 1.513 2 1 38.69 7 1 15 0 InChI=1S/C12H14O3/c1-3-11(13)9-15-12-6-4-10(5-7-12)8-14-2/h1,4-7,11,13H,8-9H2,2H3/t11-/m0/s1 JCJDSZJTMTUHJC-NSHDSACASA-N COCc1ccc(cc1)OC[C@H](C#C)O NPC115385 C15H24O 220.18 2.8227 3 4.726 1 0 17.07 7 1 16 0 InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1 YMIHAYABXZORPU-SWLSCSKDSA-N C=C[C@]1(C)CC[C@H](C(=O)C1=C(C)C)C(C)C NPC115418 C20H32O5 352.22 -2.0413 3.11 2.79 5 3 94.83 16 1 25 1 InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 XEYBRNLFEZDVAW-ARSRFYASSA-N CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)O)O NPC115432 C22H20O6 380.13 1.0683 3.22 3.497 1 1 78.13 9 4 28 0 InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3 ACDSUMGMZHXCRO-UHFFFAOYSA-N COc1cc2oc(=O)c3c(c2c(c1CC=C(C)C)OC)oc1c3ccc(c1)O NPC115447 C43H52O16 824.33 -5.2464 4.43 0.392 15 5 234.04 17 8 59 1 InChI=1S/C43H52O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-8,11,14-15,19-22,27-30,32-34,40,45-46,48,51-52H,9-10,12-13,16-18H2,1-5H3/t19-,20-,21-,22+,27-,28+,29-,30+,32-,33-,34-,40+,41-,42-,43-/m0/s1 IRUOUSKOEMSLSZ-HPBRJGKASA-N C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C=CC(=O)[C@@H](O1)C)O[C@@]1(C)CC(=O)[C@]2([C@](C1)(O)C=CC1=C2C(=O)c2c(C1=O)c(O)c(cc2)[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1CC[C@@H]([C@@H](O1)C)O)O NPC115458 C21H20O5 352.13 -0.2067 3.22 3.457 3 2 91.67 9 3 26 0 InChI=1S/C21H20O5/c1-10(2)7-8-15(23)16-11(3)9-13-18(20(16)25)21(26)17-12(19(13)24)5-4-6-14(17)22/h4-6,9-10,22,25H,7-8H2,1-3H3 OAWSKJJZFQTYDQ-UHFFFAOYSA-N CC(CCC(=O)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cccc1O)C NPC115466 C26H32O11 520.19 -2.659 3.11 1.307 7 5 164.37 16 4 37 0 InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1 FWRZDNFXFFWBGP-ZQJJHTFWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2COC(=O)[C@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC11548 C44H68O18 884.44 -4.6365 4.32 -0.237 18 10 276.14 21 9 62 2 InChI=1S/C44H68O18/c1-16-14-56-44(38(54)36(16)60-39-34(52)32(50)29(47)18(3)57-39)17(2)28-26(62-44)13-24-22-8-7-20-11-21(45)12-27(43(20,6)23(22)9-10-42(24,28)5)59-41-37(31(49)25(46)15-55-41)61-40-35(53)33(51)30(48)19(4)58-40/h7,17-19,21-41,45-54H,1,8-15H2,2-6H3/t17-,18+,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-/m0/s1 UVCJHBMTEPSNQB-QENZPJGNSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)C1)C NPC11551 C41H62O15 794.41 -2.9123 4.32 4.14 15 9 253.13 21 7 56 2 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 NPC115515 C25H36O3 384.27 1.069 3.88 6.633 3 0 51.21 7 4 28 1 InChI=1S/C25H36O3/c1-22(2)10-6-11-23(3)18(22)9-12-24(4)19-8-7-16(14-26)17(15-27)25(19,5)21(28)13-20(23)24/h7,14-15,17-20H,6,8-13H2,1-5H3/t17-,18-,19-,20+,23-,24-,25+/m0/s1 KWZUECIPBRPVAL-KZLDNJQNSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O NPC11554 C18H20O2 268.15 -0.3341 3.22 5.901 0 2 40.46 5 3 20 1 InChI=1S/C18H20O2/c1-11-9-14-5-8-16(20)10-17(14)18(12(11)2)13-3-6-15(19)7-4-13/h3-8,10-12,18-20H,9H2,1-2H3/t11-,12+,18+/m1/s1 SFHVHQMPRGEUDC-SOZUMNATSA-N Oc1ccc(cc1)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc(O)cc2 NPC11555 C15H26O2 238.19 -0.009 2.89 2.414 2 2 40.46 6 2 17 0 InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14+,15-/m0/s1 WKKJGHCXVKEJNU-JARUQAPTSA-N C=C1CC[C@H]([C@]2([C@H]1[C@H](O)[C@@H](CC2)C(C)C)C)O NPC115588 C41H44N4O4 656.34 0.075 5.09 5.876 7 1 74.35 10 10 49 1 InChI=1S/C41H44N4O4/c1-5-39-13-9-17-44-23-27-33(36(39)44)45(30-12-8-7-11-24(30)34(27)46)31(22-39)25-19-28-29(20-32(25)48-3)42-35-26(37(47)49-4)21-40(6-2)14-10-16-43-18-15-41(28,35)38(40)43/h7-14,19-20,31,36,38,42H,5-6,15-18,21-23H2,1-4H3/t31-,36-,38+,39+,40+,41+/m1/s1 BCRQAUJZDLCSKQ-CENAIEAJSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(c(c3)OC)[C@H]1C[C@]2(CC)C=CCN3[C@@H]2c2n1c1ccccc1c(=O)c2C3 NPC115595 C20H24Br2N6O2 538.03 0.7984 2.56 3.022 7 1 85.17 15 3 30 0 InChI=1S/C20H24Br2N6O2/c1-13(29)27(2)7-5-14-9-15(21)18(16(22)10-14)30-8-4-6-23-19-17-20(25-11-24-17)28(3)12-26-19/h9-12,23H,4-8H2,1-3H3 ONIZXWNHLRRDOK-UHFFFAOYSA-N CC(=O)N(CCc1cc(Br)c(c(c1)Br)OCCCNc1ncn(c2c1ncn2)C)C NPC115601 C43H36O8 680.24 -1.3705 5.31 8.773 1 6 147.68 15 7 51 2 InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-32-41(49)33(22-29-11-5-7-13-35(29)45)43-40(42(32)50)38(48)24-39(51-43)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1 JORUYFYWUGTBEB-KDXMTYKHSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1ccccc1O NPC115607 C30H52O5 492.38 1.0484 4.21 3.549 5 4 90.15 18 3 35 0 InChI=1S/C30H52O5/c1-20-10-13-24(32)28(6,17-9-16-26(2,3)33)21(20)11-12-22-29(7)18-14-23(31)27(4,5)35-25(29)15-19-30(22,8)34/h9,16,22-25,31-34H,10-15,17-19H2,1-8H3/b16-9+/t22-,23-,24-,25-,28+,29-,30+/m1/s1 WGFRLFUPNNMWTL-OLIMLXDHSA-N CC1=C(CC[C@H]2[C@@](C)(O)CC[C@@H]3[C@]2(C)CC[C@H](C(O3)(C)C)O)[C@]([C@@H](CC1)O)(C)C/C=C/C(O)(C)C NPC11561 C21H20O4 336.14 0.493 3.33 5.738 1 1 55.76 8 3 25 1 InChI=1S/C21H20O4/c1-21(2)12-11-15-17(25-21)13-18(24-3)19(20(15)23)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+ VLSXHSGQICXETC-MDZDMXLPSA-N COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O NPC115611 C14H15N3 225.13 -1.0072 2.67 2.624 3 2 54.7 4 3 17 0 InChI=1S/C14H15N3/c1-9-8-11-10-4-2-3-5-12(10)17-14(11)13(16-9)6-7-15/h2-5,8,17H,6-7,15H2,1H3 XQZALXCDRFCRTM-UHFFFAOYSA-N NCCc1nc(C)cc2c1[nH]c1c2cccc1 NPC115624 C27H30O12 546.17 -2.8241 3.11 0.662 7 4 162.6 12 6 39 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 OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2[C@H]3C(=O)OC[C@@H]3Cc3c2cc2OCOc2c3)[C@@H]([C@H]([C@@H]1O)O)O NPC115627 C8H11NO3 169.07 -2.1696 1.9 -0.46 2 4 86.71 6 1 12 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 NCC(c1ccc(c(c1)O)O)O NPC115656 C53H84O23 1088.54 -4.3047 4.76 1.801 23 14 381.97 36 8 76 3 InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)53(21-57)24(16-48(42,3)4)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)58)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-54)70-45/h9-10,24-42,45-47,54-66H,11-21H2,1-8H3,(H,67,68)/b22-9-/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,45-,46-,47+,49-,50+,51+,52+,53-/m0/s1 VCTRQTABKHTJAO-NZMKYMEGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=CC)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC11566 C22H24O4 352.17 0.5248 3.44 4.876 2 0 44.76 9 3 26 0 InChI=1S/C22H24O4/c1-22(2,25-4)13-12-17-19(24-3)11-10-16-18(23)14-20(26-21(16)17)15-8-6-5-7-9-15/h5-13,20H,14H2,1-4H3/b13-12+/t20-/m0/s1 VGCABPVIACQUCY-SJFMBGHLSA-N COC(/C=C/c1c(OC)ccc2c1O[C@@H](CC2=O)c1ccccc1)(C)C NPC115674 C27H30O15 594.16 -5.3386 2.78 -0.909 10 9 245.29 16 5 42 1 InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 SHPPXMGVUDNKLV-KMFFXDMSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)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 NPC115719 C15H24O3 252.17 0.7404 2.78 1.151 3 2 57.53 6 2 18 0 InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15-/m0/s1 TXIKNNOOLCGADE-JURCDPSOSA-N CC(=C1C[C@H]2[C@@H]([C@@](CC1=O)(C)O)CC[C@]2(C)O)C NPC115752 C21H24O8 404.15 0.0856 2.89 1.549 8 4 149.2 14 2 29 0 InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h26-29H,7H2,1-6H3 ZNHQGDRCJLCCSS-UHFFFAOYSA-N CC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O)(C)C NPC115760 C21H18O12 462.08 -3.9895 2.45 0.293 7 7 203.44 11 4 33 1 InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 ARCCSELFQKSKDR-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O NPC11577 C60H92O24 1196.60 -1.7027 5.42 4.123 24 11 373.88 41 8 84 3 InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)77-53(42(70)44(43)81-51(75)27(4)14-2)84-48-47(71)60(25-76-29(6)63)31(21-55(48,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)64)79-54-46(40(68)39(67)45(82-54)49(72)73)83-52-41(69)38(66)37(65)32(23-61)78-52/h13-15,28,31-48,52-54,61-62,64-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1 ITXHQIBXMIMPJR-LVBDLZJESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=CC)/C)OC(=O)/C(=CC)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC115786 C19H20O5 328.13 2.2705 3 0.921 5 0 69.67 6 3 24 0 InChI=1S/C19H20O5/c1-8(2)18(21)23-13-7-10(4)14-12(20)6-9(3)15(14)17-16(13)11(5)19(22)24-17/h6,13,15-17H,1,5,7H2,2-4H3/t13-,15+,16-,17-/m1/s1 KFNIILPAQWDAJK-XLNGHYISSA-N CC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)C(=C)C NPC115797 C24H32O6 416.22 -0.0946 3.44 4.27 6 2 100.9 13 3 30 0 InChI=1S/C24H32O6/c1-22(2,29)15-6-7-17-16(12-15)18(25)13-19-23(3,10-5-11-24(17,19)4)14-30-21(28)9-8-20(26)27/h6-7,12,19,29H,5,8-11,13-14H2,1-4H3,(H,26,27)/t19-,23-,24+/m0/s1 SXJHZFKTNVGIEG-WDJPJFJCSA-N OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C NPC115798 C19H18O8 374.10 -1.9715 2.67 1.438 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-13(27-17)8-10(20)18(25-3)15(14)21/h5-8,20-21H,1-4H3 SDTFURCSGWUESP-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC NPC115800 C9H17NO5 219.11 -2.5782 1.79 -1.933 6 5 104.39 7 2 15 0 InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4-,5-,6-,7-,8-,9+/m1/s1 TXKSAMJHOAHOGY-DHLNZZEGSA-N OC[C@@H]1[C@@H](O)[C@H]([C@@H]2N1[C@H](C)[C@H]([C@@H]2O)O)O NPC115803 C8H9Br2NO 292.91 0.8346 1.9 1.972 1 2 46.25 6 1 12 0 InChI=1S/C8H9Br2NO/c9-6-3-5(1-2-11)4-7(10)8(6)12/h3-4,12H,1-2,11H2 WRFLDHTYCUHHFK-UHFFFAOYSA-N NCCc1cc(Br)c(c(c1)Br)O NPC115808 C26H36O4 412.26 -5.1724 3.88 8.042 0 4 80.92 4 2 30 1 InChI=1S/C26H36O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h15-18,27-30H,1-14H2 HKKBXNLYXSFUFL-UHFFFAOYSA-N Oc1cc2CCCCCCCCCCCCCCc3cc(c(c2c(c1)O)c(O)c3)O NPC115853 C18H16O6 328.09 -0.6374 2.78 1.88 1 4 107.22 8 3 24 0 InChI=1S/C18H16O6/c1-4-18(2,3)13-10(20)7-11-12(16(13)23)14(21)8-5-6-9(19)15(22)17(8)24-11/h4-7,19-20,22-23H,1H2,2-3H3 AIUQKYDJHSRTBI-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1)O)(C)C NPC115859 C9H6O2 146.04 -0.3465 2.23 1.912 1 0 30.21 1 2 11 0 InChI=1S/C9H6O2/c10-5-8-2-1-7-3-4-11-6-9(7)8/h1-6H VRMFZTBAWYVGGB-UHFFFAOYSA-N O=Cc1ccc2c1cocc2 NPC115861 C15H12O4 256.07 0.311 2.67 2.301 1 1 55.76 4 3 19 0 InChI=1S/C15H12O4/c1-8-6-9-7-11(16)13-10(14(9)19-15(8)17)4-3-5-12(13)18-2/h3-7,16H,1-2H3 JLLXFNOWSDFBBS-UHFFFAOYSA-N COc1cccc2c1c(O)cc1c2oc(=O)c(c1)C NPC115862 C32H50O7 546.36 2.744 4.21 3.322 7 3 121.13 23 2 39 1 InChI=1S/C32H50O7/c1-20(11-13-25-29(4,5)28(37)15-17-32(25,9)39-22(3)33)10-12-23(34)18-21(2)24(35)19-26-30(6,7)27(36)14-16-31(26,8)38/h10,14,16,18,23,25-26,28,34,37-38H,11-13,15,17,19H2,1-9H3/b20-10+,21-18+/t23-,25+,26+,28+,31+,32+/m1/s1 OAMZYQFNMGCDQI-GJBZLVSMSA-N C/C(=CC[C@H](/C=C(/C(=O)C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C)O)/CC[C@@H]1[C@](C)(CC[C@@H](C1(C)C)O)OC(=O)C NPC115869 C15H18O2 230.13 0.833 2.89 3.648 0 1 33.37 4 3 17 0 InChI=1S/C15H18O2/c1-8-5-4-6-11-12(8)10(3)13-9(2)7-17-15(13)14(11)16/h7-8,16H,4-6H2,1-3H3/t8-/m0/s1 OUFUBABGIIEJNV-QMMMGPOBSA-N C[C@H]1CCCc2c1c(C)c1c(c2O)occ1C NPC11588 C29H36O11 560.23 -2.6007 3.44 0.57 11 5 180.05 15 5 40 1 InChI=1S/C29H36O11/c1-14-17(32)11-29(37)24(39-25(36)16-8-6-5-7-9-16)22-27(12-30,23(35)21(34)20(14)26(29,3)4)18(33)10-19-28(22,13-38-19)40-15(2)31/h5-9,17-19,21-22,24,30,32-34,37H,10-13H2,1-4H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 LCBRTOBUIDCSID-ZHPRIASZSA-N OC[C@]12[C@@H](O)C[C@@H]3[C@]([C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(C(C(=C(C)[C@H](C2)O)[C@H](C1=O)O)(C)C)O)(CO3)OC(=O)C NPC115899 C32H48O5 512.35 3.2396 4.43 5.478 5 2 83.83 18 3 37 1 InChI=1S/C32H48O5/c1-20(2)12-13-24(35)21(3)10-9-11-22(4)29-25(36)18-27-30(6)17-15-28(37-23(5)34)32(8,19-33)26(30)14-16-31(27,29)7/h9-12,24,26-28,33,35H,13-19H2,1-8H3/b11-9+,21-10+,29-22+/t24-,26+,27-,28-,30-,31-,32+/m0/s1 QDIPGNADJXRSEJ-BLOHMGETSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@]1([C@H]2CC(=O)/C/1=C(C=CC=C([C@H](CC=C(C)C)O)/C)/C)C)C)OC(=O)C NPC115906 C18H21NO3 299.15 -0.6176 3 1.426 2 0 38.77 3 5 22 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 COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C NPC115959 C30H50 410.39 8.5524 4.76 11.482 0 0 0 23 0 30 2 InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3 YYGNTYWPHWGJRM-UHFFFAOYSA-N CC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)CCC=C(CCC=C(C)C)C NPC115995 C30H53BrO9 636.29 -1.3949 3.66 2.195 9 5 145.91 24 3 40 1 InChI=1S/C30H53BrO9/c1-25(2,35)22-13-16-28(6,39-22)20(33)11-17-30(37,18-32)21(34)8-9-23-27(5,36)14-12-24(38-23)29(7)15-10-19(31)26(3,4)40-29/h19-20,22-24,32-33,35-37H,8-18H2,1-7H3/t19-,20+,22-,23-,24-,27+,28-,29+,30-/m1/s1 XJSFNGPNIJKOBD-ROPSBFFGSA-N OC[C@@](C(=O)CC[C@H]1O[C@H](CC[C@]1(C)O)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(CC[C@@H]([C@@]1(C)CC[C@@H](O1)C(O)(C)C)O)O NPC115998 C17H12O3 264.08 -0.4961 3 5.364 1 1 46.53 3 3 20 1 InChI=1S/C17H12O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-11,18H/b10-9+ TVYPHWROTJAZCQ-MDZDMXLPSA-N Oc1cccc2c1c(=O)cc(o2)/C=C/c1ccccc1 NPC116007 C20H17NO5 351.11 -0.7529 3 2.385 2 0 57.23 4 5 26 0 InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3 ZHYQCBCBTQWPLC-UHFFFAOYSA-N COc1c(OC)ccc2c1c(=O)n1c(c2)c2cc3OCOc3cc2CC1 NPC116013 C11H16O2 180.12 1.1732 2.45 2.193 2 0 26.3 3 2 13 0 InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3 IMKHDCBNRDRUEB-UHFFFAOYSA-N O=C1C=C2C(O1)(C)CCCC2(C)C NPC116019 C21H24O5 356.16 -0.445 3.22 3.721 1 2 68.15 9 4 26 0 InChI=1S/C21H24O5/c1-12(3-14-5-16-9-24-10-17(16)6-18(14)22)13(2)4-15-7-20-21(8-19(15)23)26-11-25-20/h5-8,12-13,22-23H,3-4,9-11H2,1-2H3/t12-,13+/m1/s1 NFRPGCQSGHWKCJ-OLZOCXBDSA-N C[C@H]([C@@H](Cc1cc2COCc2cc1O)C)Cc1cc2OCOc2cc1O NPC116024 C42H66O11 746.46 2.1002 4.87 7.234 11 4 169.05 27 5 53 3 InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(48)53-37-35(47)34(46)29(43)23-51-37)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46-47,49H,10,12-23H2,1-9H3/t25-,26-,29-,30+,31-,34+,35-,37+,39?,40-,41-,42+/m1/s1 PIKUUXNDOMSKCQ-DFXGZFGXSA-N COC(=O)CC(CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@]2([C@@]1(C)CC[C@@H]2[C@H](C(=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCC=C(C)C)C)C)(O)C NPC116057 C29H37NO3 447.28 0.2607 4.21 8.17 4 2 69.89 7 4 33 1 InChI=1S/C29H37NO3/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/b13-7+,16-15+/t19-,21+,23-,24+,25-,27-,29+/m0/s1 QSSICOOAJDSOCS-YKNYXAGUSA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)[C@@]23[C@@H](/C=C/C1)C=C(C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C NPC116075 C35H52O15 712.33 -4.2998 3.66 -0.396 15 8 242.13 17 7 50 2 InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1 CAYUJEAJKPLCAV-XXCZCDTISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC11608 C20H14O8 382.07 -2.3879 2.78 -0.434 5 3 117.98 3 7 28 0 InChI=1S/C20H14O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,12,16-18,21,23-24H,6H2/t12-,16-,17-,18-,19-,20+/m1/s1 BCPICRNXIKGDCQ-BNRPUBERSA-N O=C1C[C@@H](O)[C@@]23c4c1cccc4O[C@]1(O3)c3c(O2)ccc(c3[C@H]([C@@H]2[C@H]1O2)O)O NPC116096 C16H14N2O4 298.10 -0.7916 2.56 -0.225 5 1 70.08 4 4 22 0 InChI=1S/C16H14N2O4/c1-8-3-13(21)18-7-22-16-14-11(5-10(8)15(16)18)9(6-19)4-12(20)17(14)2/h3-5,19H,6-7H2,1-2H3 HKMUGCUFXWTNSP-UHFFFAOYSA-N OCc1cc(=O)n(c2c1cc1c(C)cc(=O)n3c1c2OC3)C NPC116104 C25H32O12 524.19 -3.2159 2.89 0.715 11 6 184.6 16 4 37 2 InChI=1S/C25H32O12/c1-24(31)11-16(26)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(36-22)12-35-17(27)8-5-13-3-6-14(33-2)7-4-13/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5-/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1 FLGNDYLGJFFGQZ-DGJQUCGESA-N COc1ccc(cc1)/C=CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC11611 C20H26O3 314.19 0.732 3.33 3.571 3 0 43.37 2 5 23 0 InChI=1S/C20H26O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-15H,1,4-10H2,2-3H3/t12-,13+,14-,15+,18+,19-,20+/m1/s1 VCCKBMBRVGBEIV-UFUZVNNQSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@@H]3[C@H](C2=O)OC(=O)[C@]3(C)CCC1)C NPC116119 C30H50O2 442.38 2.6582 4.54 10.238 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1 SWEUJTWPRYKNNX-NLRQXZAZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](O)C[C@@H](C1(C)C)O)C NPC116125 C3H5O6P 167.98 -0.3752 1.02 -1.296 6 3 113.87 6 0 10 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 NPC116139 C21H26O7 390.17 1.0252 3 0.847 7 2 110.13 10 3 28 0 InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1 RBXVTEUAOTYIME-GPGKBOPFSA-N COC(=O)C1=CC[C@@]23[C@@](CC1)(O)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)C NPC116146 C30H46O4 470.34 2.238 4.32 8.733 4 2 74.6 11 5 34 1 InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1 SLWJVQQNDGLXTK-IMBMMKFRSA-N O=C[C@@H]1[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([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C NPC116177 C20H28O3 316.20 2.477 3.33 2.983 3 1 46.53 4 2 23 0 InChI=1S/C20H28O3/c1-14-6-4-8-15(2)12-19-18(16(3)20(22)23-19)11-10-17(13-21)9-5-7-14/h7-8,10,18-19,21H,3-6,9,11-13H2,1-2H3/b14-7+,15-8+,17-10-/t18-,19+/m1/s1 KXVIJXIRUBWYDB-WJEGPQOWSA-N OC/C/1=CC[C@H]2[C@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)C2=C NPC116178 C20H21NO5 355.14 -1.0966 3 1.779 4 2 79.23 8 4 26 0 InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3 YYTVGIBSAJVHGD-UHFFFAOYSA-N COCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(O)C NPC11620 C21H36O6 384.25 0.5508 3.11 2.398 6 4 107.22 11 1 27 0 InChI=1S/C21H36O6/c1-14-7-6-11-20(3,25)18(23)13-16(15(2)19(24)27-5)10-12-21(4,26)17(22)9-8-14/h7,16-18,22-23,25-26H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21-/m0/s1 XVIUENHSSMFKJB-SQAKYKOPSA-N COC(=O)C(=C)[C@H]1CC[C@](C)(O)[C@H](O)CC/C(=C/CC[C@@]([C@H](C1)O)(C)O)/C NPC116202 C30H48O2 440.37 2.2447 4.54 8.313 2 1 32.76 9 6 32 1 InChI=1S/C30H48O2/c1-17-9-13-27(5)14-10-20-29(7)15-11-19-26(3,4)21(31)12-16-28(19,6)24(29)22-25(32-22)30(20,8)23(27)18(17)2/h10,17-19,21-25,31H,9,11-16H2,1-8H3/t17-,18+,19+,21+,22+,23-,24-,25+,27-,28+,29+,30-/m1/s1 GOHBPXGGNXNYEV-PHDYCRKVSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)[C@H]3O[C@H]3[C@H]3[C@@](C1=CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC116229 C31H42O15 654.25 -5.9804 3.22 0.181 11 10 256.29 24 4 46 3 InChI=1S/C31H42O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,22-33,35-42H,1-5,8,13-14H2/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 AHSFPZHWAFXABZ-GNZBLXBPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCCC(=O)CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC116231 C19H29NO3 319.21 -2.5975 3.11 5.704 4 1 55.4 11 2 23 1 InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-10-14-11-12-15(21)17-16(14)18(22)19(23-3)13(2)20-17/h14H,4-12H2,1-3H3,(H,20,22)/t14-/m0/s1 SJWGGIJOUKBIPF-AWEZNQCLSA-N CCCCCCCC[C@H]1CCC(=O)c2c1c(=O)c(c([nH]2)C)OC NPC116238 C15H13NO3 255.09 -0.461 2.67 3.535 3 1 51.32 5 3 19 0 InChI=1S/C15H13NO3/c1-18-14-8-13-10(7-11(14)15(17)19-2)9-5-3-4-6-12(9)16-13/h3-8,16H,1-2H3 BYDOYRHWHKPKQP-UHFFFAOYSA-N COC(=O)c1cc2c(cc1OC)[nH]c1c2cccc1 NPC116284 C20H19NO6 369.12 -0.5173 2.89 1.605 3 1 77.46 6 5 27 0 InChI=1S/C20H19NO6/c1-24-15-8-12-11(6-14(15)22)5-13-17-10(3-4-21(13)20(23)25-2)7-16-19(18(12)17)27-9-26-16/h6-8,13,22H,3-5,9H2,1-2H3/t13-/m0/s1 HOHBOJJFTZZXDF-ZDUSSCGKSA-N COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1c3c1c(c2)OCO1)OC NPC116292 C31H38O9 554.25 1.4666 3.88 5.762 8 2 128.59 17 4 40 1 InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(35)31-24(28(37-19(4)32)40-29(31)38-20(5)33)15-23(16-25(30)31)39-27(36)21-8-10-22(34)11-9-21/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1 BTSDTWZLDJUDMR-VICZHGOXSA-N C=C/C(=C/C[C@]1(C)[C@H](C)C[C@@H]([C@@]23[C@H]1C[C@@H](OC(=O)c1ccc(cc1)O)C=C3[C@H](O[C@H]2OC(=O)C)OC(=O)C)O)/C NPC116320 C32H52O11 612.35 -1.7335 3.77 4.557 11 2 154.89 24 3 43 2 InChI=1S/C32H52O11/c1-10-12-22(35)42-27-24(17(3)4)25-26(32(9,38)29(27)40-19(6)34)20-16-30(7,37)21(39-18(5)33)14-15-31(8,28(25)41-20)43-23(36)13-11-2/h17,20-21,24-29,37-38H,10-16H2,1-9H3/t20-,21+,24-,25-,26-,27+,28-,29-,30+,31-,32+/m1/s1 HCQIFRTWVUQXOW-YCZQKTHSSA-N CCCC(=O)O[C@]1(C)CC[C@H](OC(=O)C)[C@@](C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](OC(=O)CCC)[C@H]([C@@]([C@H]21)(C)O)OC(=O)C)(C)O NPC116366 C6H6O4 142.03 -1.5686 1.68 -0.13 4 2 66.76 3 1 10 0 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 BEJNERDRQOWKJM-UHFFFAOYSA-N OCc1occ(c(=O)c1)O NPC116377 C7H15NO4 177.10 -2.728 1.68 -0.571 5 5 92.95 7 1 12 0 InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5-,6-,7-/m1/s1 AGFACLQFIYFFOI-DBRKOABJSA-N OCC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO NPC116457 C30H46O5 486.33 0.1393 4.21 5.117 5 4 97.99 11 5 35 1 InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,20-23,31-32,35H,1,8-17H2,2-6H3,(H,33,34)/t20-,21-,22-,23-,25+,26-,27-,28-,29-,30+/m1/s1 GNUFXZJKHUYVFB-HIABBIIJSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)C(=C)CC1)C(=O)O)C)C NPC116458 C27H30O15 594.16 -5.6787 2.78 -0.225 11 9 245.29 16 5 42 2 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 JYXSWDCPHRTYGU-VYARGGPUSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O NPC116465 C38H42N2O7 638.30 -0.1863 4.65 5.135 2 1 82.09 11 6 47 1 InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 QAFGBLDGRLFICB-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)O)C NPC116513 C30H38O5 478.27 2.334 4.21 7.092 1 4 97.99 20 2 35 2 InChI=1S/C30H38O5/c1-20(2)7-5-8-21(3)9-6-10-22(4)11-14-24-17-23(12-15-26(24)32)13-16-27(33)30-28(34)18-25(31)19-29(30)35/h7,9,11-12,15,17-19,31-32,34-35H,5-6,8,10,13-14,16H2,1-4H3/b21-9+,22-11+ SJBBGMVJNAOUOI-VLURGLOZSA-N C/C(=CCc1cc(CCC(=O)c2c(O)cc(cc2O)O)ccc1O)/CC/C=C(/CCC=C(C)C)C NPC116519 C20H22N2O 306.17 -0.383 3.33 2.509 3 0 24.83 2 4 23 0 InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1 VTLYEMHGPMGUOT-XMHJOAAQSA-N C=C[C@]12CN(C)[C@@H]3[C@@H]4[C@H]1C[C@@H](C1=Nc5c([C@]21C3)cccc5)OC4 NPC116543 C22H28O8 420.18 1.0839 3 0.979 8 2 119.36 12 2 30 0 InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6+,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1 ZFUOPNBNUOUKMM-XJKPZWMGSA-N C/C=C(/C(=O)O[C@@H]1/C=C(/C)[C@@H](O)C[C@@H](/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)C NPC116555 C15H10N4O 262.09 -1.1046 2.56 2.386 5 2 74.43 2 4 20 0 InChI=1S/C15H10N4O/c20-15(12-7-16-8-18-12)14-13-10(5-6-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H,16,18) LDAYUUNBNSTTAQ-UHFFFAOYSA-N O=C(c1nccc2c1[nH]c1c2cccc1)c1cnc[nH]1 NPC116562 C9H8Br2O3 321.88 1.5208 1.9 2.449 2 1 46.53 7 1 14 0 InChI=1S/C9H8Br2O3/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13) PXJNCNLURDNKJO-UHFFFAOYSA-N COc1c(Br)cc(cc1Br)CC(=O)O NPC116573 C11H15NO3 209.11 -0.0072 2.23 1.585 3 1 59.42 8 1 15 0 InChI=1S/C11H15NO3/c1-8-10(13)7-6-9(12-8)4-3-5-11(14)15-2/h6-7,13H,3-5H2,1-2H3 GCAMBACYWCGZAG-UHFFFAOYSA-N Cc1nc(CCCC(=O)OC)ccc1O NPC116575 C20H28O4 332.20 1.2208 3.22 0.905 4 2 66.76 6 2 24 0 InChI=1S/C20H28O4/c1-13-7-9-16-15(6-5-11-20(3,4)23)12-24-19(22)18(16)14(2)8-10-17(13)21/h5-6,11,16-18,21,23H,1-2,7-10,12H2,3-4H3/b11-5+,15-6-/t16-,17+,18+/m1/s1 JSQQYBKNOUUYPJ-JBPXYRHBSA-N C=C1CC[C@H](O)C(=C)CC[C@H]2[C@H]1C(=O)OC/C/2=C/C=C/C(O)(C)C NPC116604 C17H12O3 264.08 -0.5171 3 5.384 1 1 50.44 4 3 20 1 InChI=1S/C17H12O3/c18-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(17(13)19)10-11-20-16/h1-11,19H/b8-6+ WXWGKIBMPDYPTH-SOFGYWHQSA-N O=C(c1ccc2c(c1O)cco2)/C=C/c1ccccc1 NPC116613 C15H24O3 252.17 0.9473 2.78 1.73 3 2 49.69 6 3 18 0 InChI=1S/C15H24O3/c1-10-5-6-15(17)11(2)7-13(16)8-12(3,4)9-14(10,13)18-15/h7,10,16-17H,5-6,8-9H2,1-4H3/t10-,13+,14-,15+/m1/s1 YCTDLGNLUVIXEV-KAOXEZKKSA-N CC1=C[C@]2(O)CC(C[C@@]32O[C@@]1(O)CC[C@H]3C)(C)C NPC116620 C15H20O3 248.14 0.4564 2.78 1.807 3 1 46.53 2 3 18 0 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1 OVIILQQKQPCQTF-GGAZOKNXSA-N O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 NPC116622 C16H8N2O8 357.04 -0.9521 2.12 0.815 9 4 165.97 8 3 26 0 InChI=1S/C16H8N2O8/c19-13(20)7-3-4-8(14(21)22)11-9(7)10(15(23)24)6-2-1-5-17-12(6)18(11)16(25)26/h1-5H,(H3-,19,20,21,22,23,24,25,26)/p+1 FUODMOGKIDHLFS-UHFFFAOYSA-O OC(=O)c1ccc(c2c1[n+](C(=O)O)c1c(c2C(=O)O)cccn1)C(=O)O NPC116632 C17H14O5 298.08 -1.2306 2.78 2.55 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3 DQNLRFRBAWCJHQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OC NPC116639 C26H40O3 400.30 1.3027 3.99 8.203 2 1 42.6 8 5 29 1 InChI=1S/C26H40O3/c1-23(2)10-7-11-24(3)18(23)8-12-25(4)19-14-17(27)16-9-13-29-21(16)22(28-6)26(19,5)15-20(24)25/h9,13,17-20,22,27H,7-8,10-12,14-15H2,1-6H3/t17-,18-,19-,20+,22+,24-,25-,26-/m0/s1 MRMQROGLXJNWRO-WOHKTHDMSA-N CO[C@@H]1c2occc2[C@H](C[C@@H]2[C@]1(C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O NPC116683 C23H36O6 408.25 -1.2509 3.33 1.698 6 4 107.22 7 5 29 0 InChI=1S/C23H36O6/c1-19-7-3-14(24)11-22(19,27)9-5-16-15(19)4-8-20(2)17(6-10-23(16,20)28)21(26)12-18(25)29-13-21/h14-17,24,26-28H,3-13H2,1-2H3/t14-,15-,16+,17-,19+,20+,21+,22-,23-/m0/s1 ZLVFJNWHRCVCMX-PZLUUTJLSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2[C@]1(O)COC(=O)C1)C)C NPC116701 C61H45Cl6N7O15 1325.11 -1.2253 5.09 6.669 16 12 360.31 27 9 89 3 InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1 FRRCHJPQSWYJSH-OZICGBTHSA-N Oc1ccc(cc1)[C@H](C(=O)O)N=C([C@@H]1Cc2ccc(cc2)Oc2cc3[C@H](C(=N[C@@H](C(=O)N1C)c1cc(Cl)c(c(c1)Cl)O)O)N=C(O)[C@H](N=C(O)[C@H](NC(=O)C(=O)c1cc(Cl)c(c(c1)Cl)O)Cc1c4c(c(c(c2O)c3)ccc4)[nH]c1)c1cc(Cl)c(c(c1)Cl)O)O NPC116709 C3H7NO2 89.05 -1.0955 1.46 -2.824 3 2 63.32 4 0 6 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 NPC116717 C30H36O9 540.24 1.012 3.77 1.511 8 0 118.34 15 5 39 0 InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1 NHOIBRJOQAYBJT-IMGVWCFESA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)OC(=O)C NPC116726 C15H24O4 268.17 -0.3448 2.67 -0.317 4 3 77.76 8 2 19 0 InChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1 YMOQABSTCGJNMC-NZBPQXDJSA-N OC[C@@]1(O)C(=CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C NPC116742 C38H54O6 606.39 1.0814 4.98 9.352 5 4 107.22 15 6 44 1 InChI=1S/C38H54O6/c1-33(2)17-19-38(22-33)20-18-36(5)26(31(38)42)12-13-29-34(3)21-27(40)32(43)35(4,28(34)15-16-37(29,36)6)23-44-30(41)14-9-24-7-10-25(39)11-8-24/h7-12,14,27-29,31-32,39-40,42-43H,13,15-23H2,1-6H3/b14-9-/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1 SHTKYNKUOCCDOU-CRKCRZQWSA-N O=C(OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C)/C=Cc1ccc(cc1)O NPC116745 C27H28O14 576.15 -2.8138 2.89 1.31 9 5 215.58 20 3 41 1 InChI=1S/C27H28O14/c1-12(28)37-11-21-25(38-13(2)29)26(39-14(3)30)24(36)27(41-21)40-20-9-6-16(22(34)23(20)35)17(31)7-4-15-5-8-18(32)19(33)10-15/h4-10,21,24-27,32-36H,11H2,1-3H3/b7-4+/t21-,24-,25-,26-,27-/m1/s1 CKEPCIVNAQZGCM-IBLDPMEOSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O NPC116756 C57H96O28 1228.61 -8.241 4.65 -0.206 28 16 434.44 40 10 85 3 InChI=1S/C57H96O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-60)80-54)83-51-43(70)36(63)29(62)21-76-51/h22-54,58-73H,6-21H2,1-5H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35+,36+,37-,38+,39-,40+,41+,42-,43-,44-,45-,46-,47+,48+,49-,50-,51+,52-,53+,54+,55+,56+,57-/m1/s1 QOKZNLCOQRNCTQ-RRUBVMBASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC116759 C27H30O13 562.17 -3.656 3 -0.368 8 5 182.83 13 6 40 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 C15H10O6 286.05 -2.3409 2.45 1.915 2 4 107.22 5 3 21 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 NPC116794 C36H58O11 666.40 -1.9199 4.21 3.935 11 8 197.37 19 6 47 2 InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33+,34-,35-,36+/m1/s1 CMZFNIMQBCBHEX-APNSOIJXSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC116797 C20H26O4 330.18 0.4036 3.22 1.39 4 1 71.44 7 3 24 0 InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1 RYYRZMIBKOKIRO-UIAACRFSSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CCC1=C2C(=O)C=C(C1=O)C(C)C)C NPC116822 C14H12O6 276.06 -1.0979 2.34 -0.028 4 2 93.06 4 3 20 0 InChI=1S/C14H12O6/c15-9-1-2-10-11(5-9)20-7-14(18,12(10)16)6-8-3-4-19-13(8)17/h1-3,5,15,18H,4,6-7H2/t14-/m1/s1 KCUVXAULFNGKQN-CQSZACIVSA-N Oc1ccc2c(c1)OC[C@](C2=O)(O)CC1=CCOC1=O NPC116838 C21H16O7 380.09 -0.9461 3 2.017 2 1 83.45 6 5 28 0 InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3 ZYUVOQCJYNAWNV-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O NPC116842 C19H16O3 292.11 0.1123 3.22 4.686 1 2 57.53 7 2 22 0 InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H/b2-1+,5-3+,6-4+ WRCGSWXFJPRBPO-CRQXNEITSA-N Oc1ccc(cc1)/C=C/C=C/C=C/C(=O)c1ccc(cc1)O NPC11685 C37H42O14 710.26 -1.3183 3.99 6.7 14 1 187.26 23 5 51 3 InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(49-32(42)24-14-10-8-11-15-24)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 HROADJGQUKVYRU-YFNVFCEMSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](C[C@@H]([C@@H]1OC(=O)C)OC(=O)C)(C)O)OC(=O)C NPC116850 C14H16O9 328.08 -2.8389 2.01 -2.021 6 5 145.91 8 3 23 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 OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC NPC116862 C52H59NO18 985.37 -2.8594 5.09 5.771 19 6 283.7 28 8 71 4 InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1 ZVEGOBHUZTXSFK-TZIKQHFSSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C NPC116864 C23H22O13 506.11 -4.513 2.56 -0.043 8 7 212.67 14 4 36 1 InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17+,19+,20-,23+/m1/s1 IGLUNMMNDNWZOA-QZGPLKIZSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC116881 C30H49N3O 467.39 -0.725 4.32 3.449 4 1 35.58 9 5 34 0 InChI=1S/C30H49N3O/c1-20-14-23(27-10-6-12-32(4)29(27)16-20)18-25-8-5-9-26(31-25)19-24-15-21(2)17-30-28(24)11-7-13-33(30)22(3)34/h20-21,25-26,29-31H,5-19H2,1-4H3/t20-,21+,25-,26-,29+,30+/m1/s1 GNBIIUGCLQZEQB-QERBKSRWSA-N C[C@H]1CC(=C2[C@H](C1)N(CCC2)C(=O)C)C[C@H]1CCC[C@@H](N1)CC1=C2CCCN([C@H]2C[C@@H](C1)C)C NPC116906 C13H22O 194.17 1.3129 2.78 3.362 1 0 17.07 7 1 14 0 InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 QJJDNZGPQDGNDX-UHFFFAOYSA-N CC(=O)CCC1=C(C)CCCC1(C)C NPC116907 C16H18O4 274.12 -0.8994 2.78 3.084 0 2 58.92 9 2 20 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 NPC116922 C30H40O16 656.23 -5.2761 3 -1.665 12 10 257.68 21 5 46 2 InChI=1S/C30H40O16/c1-11-26(45-29-24(39)22(37)20(35)17(9-32)43-29)14(8-31)28(46-30-25(40)23(38)21(36)18(10-33)44-30)19-15(34)7-16(42-27(11)19)12-3-5-13(41-2)6-4-12/h3-6,15-18,20-25,29-40H,7-10H2,1-2H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,25-,29+,30+/m1/s1 KIOGDCNEFKPDDB-HSKOKGOGSA-N COc1ccc(cc1)[C@@H]1C[C@@H](O)c2c(O1)c(C)c(c(c2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC116930 C31H35ClN2O6 566.22 2.3383 3.88 5.754 8 3 136.62 20 2 40 2 InChI=1S/C31H35ClN2O6/c1-5-6-11-19(2)16-20(3)17-21(4)31(40)33-23-18-26(37)22(28(32)30(23)39)12-9-7-8-10-13-27(38)34-29-24(35)14-15-25(29)36/h7-10,12-13,16-19,35H,5-6,11,14-15H2,1-4H3,(H,33,40)(H,34,38)/b8-7+,12-9+,13-10+,20-16+,21-17+/t19-/m1/s1 CRKWSNXPXJXAAZ-RWZZEPMSSA-N CCCC[C@H](/C=C(/C=C(/C(=NC1=CC(=O)C(=C(C1=O)Cl)/C=C/C=C/C=C/C(=NC1=C(O)CCC1=O)O)O)C)C)C NPC116934 C20H34O2 306.26 3.7134 3.44 4.287 2 2 40.46 17 0 22 1 InChI=1S/C20H34O2/c1-17(10-6-12-19(3)14-15-21)8-5-9-18(2)11-7-13-20(4)16-22/h9-10,13-14,21-22H,5-8,11-12,15-16H2,1-4H3/b17-10+,18-9+,19-14+,20-13+ CLOPQFCHWDTGFD-BMTMAWCHSA-N OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CO)C)C)C)C NPC116961 C22H23ClN2O2 382.14 1.7488 3.33 4.263 4 0 42.43 5 4 27 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(cc3CCc3c2nccc3)Cl)CC1 NPC11700 C25H26O6 422.17 1.0654 3.55 4.027 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-6-25(4,5)21-19(29)12-18(28)20-22(30)16(9-7-13(2)3)23(31-24(20)21)15-10-8-14(26)11-17(15)27/h6-8,10-12,26-29H,1,9H2,2-5H3 HNGMUJGQCGQWFH-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)(C)C NPC117027 C32H18N4O2 490.14 -1.9288 4.32 7.389 6 2 86.68 2 8 38 1 InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H/b30-28- LZGZSWNCEMPXSX-HYOGKJQXSA-N O=C1c2ccccc2N/C/1=C/1N=c2c(=C1c1c([nH]c3c1cccc3)C1=Nc3c(C1=O)cccc3)cccc2 NPC117032 C19H15N3O 302.13 -1.8296 3.11 4.157 3 1 37.52 1 5 23 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 NPC117048 C26H30O5 422.21 2.1505 3.77 4.344 1 2 68.15 12 4 31 0 InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1 OOAXWUFECWLVEQ-IZZNHLLZSA-N COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1cc(CC=C(C)C)c(c2)O NPC117066 C14H19ClO6 318.09 0.2104 2.23 0.52 6 1 74.22 9 1 21 0 InChI=1S/C14H19ClO6/c1-4-18-12-10-13(17)5-9(19-8(3)16)14(10,6-15)21-11(20-12)7(13)2/h9-12,17H,2,4-6H2,1,3H3/t9-,10-,11-,12+,13-,14+/m0/s1 NRJFYYSNYKMATB-ARFNZGECSA-N CCO[C@@H]1O[C@H]2O[C@]3([C@@H]1[C@](C2=C)(O)C[C@@H]3OC(=O)C)CCl NPC11708 C29H33NO9 539.22 -1.633 3.55 1.901 6 3 124.94 14 6 39 0 InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6+ YYOXLLHHBARIFS-UXBLZVDNSA-N COc1ccc(cc1O)/C=C/C(=O)OC1CC23CCNC43C(C1OC)(OC)OC(c1c2c(O)c(cc1)OC)C4 NPC11710 C27H44O8 496.30 -1.9645 3.55 -0.192 8 7 158.68 17 4 35 1 InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1 WSBAGDDNVWTLOM-XHZKDPLLSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CCC(O)(C)C)O)(O)C NPC11711 C30H38O7 510.26 1.3255 3.99 0.758 7 1 122.65 13 4 37 0 InChI=1S/C30H38O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18,21H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,21+,28+,29-,30+/m1/s1 QXLYRDZEWGVGFS-RUFHFYFVSA-N O=C(CC(C(=O)O)C)/C=C(/[C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C NPC117115 C20H30O 286.23 2.9928 3.55 7.62 0 1 20.23 10 2 21 1 InChI=1S/C20H30O/c1-13(2)7-6-8-15(4)17-10-9-16(5)20-18(17)11-14(3)12-19(20)21/h7,11-12,15-17,21H,6,8-10H2,1-5H3/t15-,16+,17-/m0/s1 WQVJUBFKFCDYDQ-BBWFWOEESA-N CC(=CCC[C@@H]([C@@H]1CC[C@H](c2c1cc(C)cc2O)C)C)C NPC117122 C30H48O5 488.35 2.3257 4.21 9.226 5 3 94.83 18 4 35 1 InChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 YLZNPKONASUZEQ-RRKDZSPHSA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(O)(C)C)(C)CC[C@@H]2[C@@H](CC/C=C(C(=O)O)/C)C)C NPC117133 C21H28O4 344.20 0.0148 3.33 0.787 4 3 77.76 7 4 25 0 InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1 IWQKGRNFKYKJHS-KQFCJCSDSA-N O[C@@H]1C=C2CC=C3[C@@H]([C@]2(C[C@H]1O)C)C[C@H]([C@]1([C@H]3CC=C1C(=O)C)C)O NPC117137 C20H32O6 368.22 -1.8402 3 0.323 6 5 113.68 9 5 26 0 InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,17-,18-,19+,20-/m1/s1 VUMZHZYKXUYIHM-GLHQSWFFSA-N O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)[C@H]3[C@@H](C1(C)C)O3)O)C[C@@]2(C)O NPC117154 C27H30O8 482.19 0.3575 3.55 3.475 5 0 89.52 11 5 35 0 InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1 NACPYYYBTUKNNL-YSKMNHBWSA-N C/C=C(C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=O)C(=C([C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C NPC117180 C9H10O 134.07 0.1968 2.34 3.127 1 1 20.23 3 1 10 0 InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9-10H,1H2/t9-/m0/s1 MHHJQVRGRPHIMR-VIFPVBQESA-N C=C[C@@H](c1ccccc1)O NPC117185 C30H46O8 534.32 -0.4452 3.88 1.11 8 5 152.36 18 4 38 0 InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 ABNDMUIXCBUBLO-REQJDAJISA-N 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)CC(C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C NPC117188 C20H23NO4 341.16 -0.221 3.11 1.718 1 1 51.16 8 4 25 0 InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 IDQUPXZJURZAGF-ZDUSSCGKSA-N COc1cc2CCN([C@@H]3c2c(c1O)c1c(C3)ccc(c1OC)OC)C NPC117214 C16H18O4 274.12 -0.8994 2.78 3.084 0 2 58.92 9 2 20 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 NPC117237 C8H8O3 152.05 -0.7045 2.01 1.04 1 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 JVTZFYYHCGSXJV-UHFFFAOYSA-N O=Cc1ccc(c(c1)O)OC NPC11724 C15H18O8 326.10 -2.2434 2.23 0.58 7 5 136.68 10 2 23 0 InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 DSNCQKUYZOSARM-QVLXMGEUSA-N OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC117244 C34H49N5O6 623.37 -3.7348 3.99 4.227 9 3 149.31 19 4 45 1 InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1 JWOGUUIOCYMBPV-GMFLJSBRSA-N CCC(=O)CCCCC[C@@H]1N=C(O)[C@H]2CCCCN2C(=O)[C@@H](N=C([C@@H](N=C1O)Cc1cn(c2c1cccc2)OC)O)[C@H](CC)C NPC117260 C22H22O13 494.11 -4.5999 2.45 -0.171 7 8 215.83 14 4 35 1 InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1 AFCDXKGLUDDXCK-LMTLLXHESA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC11727 C28H22O6 454.14 -2.1691 3.88 5.364 0 5 110.38 9 5 34 1 InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1 FQWLMRXWKZGLFI-BQYFGGCBSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O NPC1173 C38H44O12 692.28 -0.6934 4.32 6.787 12 3 182.96 20 5 50 3 InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(27(41)31(36)48-21(3)40)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38-/m0/s1 UIOAMSFHGBMZTF-MYFRPNQSSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)C)[C@@H](O)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)(C)C)OC(=O)c1ccccc1 NPC11732 C29H34O10 542.22 -0.9144 3.55 -0.106 10 1 134.66 6 8 39 0 InChI=1S/C29H34O10/c1-12-17-18-22(26(5,34)23(33)35-18)38-29-19(17)25(4,20(12)31)8-9-27(39-29)11-28-14(7-6-13(27)21(29)32)24(2,3)36-15(28)10-16(30)37-28/h6,12,14-15,17-19,22,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1 XDISQVVKDHLTOE-LGYFHCBISA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)C4=CC[C@H]3C(O2)(C)C)O[C@H]1[C@@H]([C@H]6[C@@H](C5=O)C)OC(=O)[C@]1(C)O)C NPC117346 C28H34O14 594.19 -2.7188 3 1.444 13 5 207.74 19 4 42 2 InChI=1S/C28H34O14/c1-13(30)42-28(2)10-17(39-19(32)9-6-14-4-7-15(31)8-5-14)20-16(25(36)37-3)12-38-26(21(20)28)41-27-24(35)23(34)22(33)18(11-29)40-27/h4-9,12,17-18,20-24,26-27,29,31,33-35H,10-11H2,1-3H3/b9-6-/t17-,18-,20+,21-,22-,23+,24-,26+,27+,28+/m1/s1 VWZXXWQOKCWKSB-NZFZAIHVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(OC(=O)C)C[C@H]3OC(=O)/C=Cc2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC117405 C15H20O4 264.14 -0.0359 2.67 0.733 4 1 63.6 4 3 19 0 InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10+,12-,13+,15+/m1/s1 ICKWITMQEROMDG-KRPLCOHASA-N C[C@@H]1C(=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 NPC117411 C2H4O2 60.02 -0.0577 1.46 0.005 2 0 26.3 2 0 4 0 InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 TZIHFWKZFHZASV-UHFFFAOYSA-N COC=O NPC117418 C21H20O11 448.10 -4.5805 2.56 -1.042 6 8 197.37 11 4 32 1 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 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O NPC117445 C49H76O20 984.49 -5.046 4.65 1.377 20 8 288.28 26 9 69 3 InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 JAYAGJDXJIDEKI-PTGWOZRBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC117450 C18H8O8 352.02 -2.677 2.56 0.29 2 4 141.34 4 5 26 0 InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H PDICCECAPKBDBB-UHFFFAOYSA-N O=C1c2oc3c(c2C(=O)c2c1c1cc(O)c(cc1o2)O)cc(c(c3)O)O NPC117463 C19H18O6 342.11 -0.6041 2.89 3.013 1 0 63.22 9 3 25 0 InChI=1S/C19H18O6/c1-21-12-9-15(24-4)18-16(10-12)25-17(19(18)20)8-11-5-6-13(22-2)14(7-11)23-3/h5-10H,1-4H3/b17-8- CVKDSGICIOMAGA-IUXPMGMMSA-N COc1cc2O/C(=Cc3ccc(c(c3)OC)OC)/C(=O)c2c(c1)OC NPC117466 CH3O5P 125.97 -0.4574 0.91 -2.127 5 3 104.64 4 0 7 0 InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6) ZJAOAACCNHFJAH-UHFFFAOYSA-N OC(=O)P(=O)(O)O NPC117478 C35H34O18 742.17 -1.7781 3.33 4.073 14 0 228.86 25 4 53 2 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]1O[C@@H](Oc2c(oc3c(c2=O)c(OC(=O)C)cc(c3)OC(=O)C)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C NPC117572 C20H30O2 302.22 2.1145 3.44 8.022 2 1 37.3 15 0 22 2 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=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O NPC117579 C16H14O6 302.08 -1.0336 2.56 1.208 1 1 74.22 7 3 22 0 InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3 VYRIGRQQKUZPEX-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)OC NPC117596 C18H26O11 418.15 -2.0536 2.23 -0.74 11 4 161.21 15 2 29 1 InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1 MPCHHOVJEMEKKG-VPNMNMBESA-N COC(=O)C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC117604 C20H26O6 362.17 0.6717 3 0.663 6 1 85.36 8 4 26 0 InChI=1S/C20H26O6/c1-9-7-6-8-10(2)20(23)14(9)15-13(11(3)17(21)24-15)16(20)25-18(22)19(5)12(4)26-19/h8,11-16,23H,1,6-7H2,2-5H3/t11-,12-,13+,14+,15-,16-,19-,20+/m1/s1 SBZMGZYHKNGAQP-AFXNQAGISA-N C=C1CCC=C([C@@]2([C@@H]1[C@@H]1OC(=O)[C@@H]([C@@H]1[C@H]2OC(=O)[C@]1(C)O[C@@H]1C)C)O)C NPC117607 C20H36O2 308.27 1.9765 3.44 5.989 2 2 40.46 11 2 22 1 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-/m1/s1 XVULBTBTFGYVRC-OMZCVMJRSA-N C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCCC2(C)C)(O)C NPC117609 C11H8O4 204.04 -0.6407 2.23 0.222 2 2 74.6 3 2 15 0 InChI=1S/C11H8O4/c1-5-4-8(13)9-6(10(5)14)2-3-7(12)11(9)15/h2-4,12,15H,1H3 HWWWTOHAFWXPCB-UHFFFAOYSA-N CC1=CC(=O)c2c(C1=O)ccc(c2O)O NPC117668 C42H40O26 960.18 -7.7012 3.22 -1.844 14 14 425.34 28 7 68 3 InChI=1S/C42H40O26/c1-61-33-13(35-29(53)27(51)25(49)21(65-35)9-63-39(57)11-3-17(43)23(47)18(44)4-11)7-15-37(31(33)55)67-42(60)16-8-14(34(62-2)32(56)38(16)68-41(15)59)36-30(54)28(52)26(50)22(66-36)10-64-40(58)12-5-19(45)24(48)20(46)6-12/h3-8,21-22,25-30,35-36,43-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30-,35+,36+/m1/s1 DXKGWDISVOGUDQ-XHWFIBSOSA-N COc1c(O)c2OC(=O)c3cc([C@@H]4O[C@H](COC(=O)c5cc(O)c(c(c5)O)O)[C@H]([C@@H]([C@H]4O)O)O)c(c(c3OC(=O)c2cc1[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)OC NPC117674 C18H14O3 278.09 1.1925 3.11 3.727 2 0 47.28 2 4 21 0 InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3 OYOSADAKNZWZGA-UHFFFAOYSA-N O=C1c2c3CCC=C(c3ccc2c2c(C1=O)c(C)co2)C NPC117685 C20H28O4 332.20 0.5735 3.22 2.344 4 1 63.6 5 4 24 0 InChI=1S/C20H28O4/c1-18(2)13-10-15(22)20(4)12(19(13,3)8-7-14(18)21)6-5-11-9-16(23)24-17(11)20/h9,12-14,17,21H,5-8,10H2,1-4H3/t12-,13+,14+,17+,19-,20-/m1/s1 VSYSMEJHJXRXIB-OKBOKOAFSA-N O=C1C=C2[C@H](O1)[C@@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O NPC117702 C29H42O12 582.27 -3.1734 3.33 -0.514 12 7 203.44 13 6 41 2 InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15-,16+,17+,18-,19+,21-,22+,23+,24+,26-,27-,28+,29-/m0/s1 PQWNIWYZNGKIOH-MYORHWLFSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@]2([C@@]1(CC[C@@H](C2)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C(=O)O)O)O NPC117712 C19H24O7 364.15 -1.4804 2.78 -1.497 7 3 113.29 6 5 26 0 InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 PDGZDUYWUXJXRO-ANPVQLFHSA-N O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C[C@@H]3[C@]([C@H]1[C@H]2O)(C)[C@H](O)[C@H](C=C3C)O)C NPC117713 C23H23NO10 473.13 -1.9337 2.78 -0.257 8 5 191.02 16 3 34 0 InChI=1S/C23H23NO10/c1-8-18(29)16(10(3)25)20-17(19(8)30)23(4)13(34-20)7-12(26)15(21(23)31)9(2)24-11(22(32)33)5-6-14(27)28/h7,11,26,29-30H,5-6H2,1-4H3,(H,27,28)(H,32,33)/b24-9+/t11-,23-/m0/s1 WFFMTGCIAAQCKO-YBIMWRBWSA-N OC(=O)CC[C@@H](C(=O)O)/N=C(/C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)C NPC117714 C46H76O15 868.52 -1.7808 4.87 5.343 15 9 237.45 24 8 61 3 InChI=1S/C46H76O15/c1-41(2)15-16-43(5)23(17-41)22-9-10-28-44(6)13-12-30(42(3,4)27(44)11-14-45(28,7)46(22,8)18-29(43)50)59-40-37(61-39-35(55)33(53)32(52)26(19-47)58-39)36(25(49)21-57-40)60-38-34(54)31(51)24(48)20-56-38/h9,23-40,47-55H,10-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,43-,44-,45+,46+/m0/s1 OHNDWYDTYQVTSN-TZNBZXACSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC117716 C20H28O4 332.20 0.7815 3.22 4.402 1 2 66.76 9 3 24 0 InChI=1S/C20H28O4/c1-11(2)17(22)16-13(21)10-14-12(18(16)23)9-15-19(3,4)7-6-8-20(15,5)24-14/h10-11,15,21,23H,6-9H2,1-5H3/t15-,20-/m1/s1 CDSIDDNDJFYVNH-FOIQADDNSA-N CC(C(=O)c1c(O)cc2c(c1O)C[C@H]1[C@@](O2)(C)CCCC1(C)C)C NPC117717 C18H17NO4 311.12 -1.0688 2.89 2.401 2 2 59.95 3 5 23 0 InChI=1S/C18H17NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-5,14-15,19-20H,6-8H2,1H3/t14-,15+/m0/s1 INJOIUDEEULGCE-LSDHHAIUSA-N COc1c2OCOc2c2c3c1CCN[C@@H]3[C@@H](c1c2cccc1)O NPC117730 C2H6O4S 126.00 -0.1558 1.13 -1.828 4 0 60.98 4 0 7 0 InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3 VAYGXNSJCAHWJZ-UHFFFAOYSA-N COS(=O)(=O)OC NPC117746 C20H26O4 330.18 1.9792 3.22 2.914 4 0 60.44 5 2 24 0 InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7-8,10,12,17,19H,5-6,9,11H2,1-4H3/b13-8+,14-7-/t17-,19-/m1/s1 SLQVZPZHWRKZDO-XISQCUFKSA-N O=C1/C=C(C)/CC/C=C(/C)C(=O)C[C@@H]([C@H]2C=C(C1)C(=O)O2)C(C)C NPC117759 C10H9BrO3 255.97 0.0754 2.12 1.837 1 2 57.53 6 1 14 0 InChI=1S/C10H9BrO3/c1-6(12)2-3-7-4-8(11)10(14)9(13)5-7/h2-5,13-14H,1H3/b3-2+ MYKFZEDOPLREOR-NSCUHMNNSA-N CC(=O)/C=C/c1cc(O)c(c(c1)Br)O NPC117780 C21H28O4 344.20 0.2935 3.33 5.757 0 1 47.92 14 2 25 1 InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m1/s1 NNYAKQAKXHZMKI-CABCVRRESA-N COc1cc(ccc1OC)C[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)C)C NPC117788 C27H38O7 474.26 1.1923 3.66 4.601 5 3 105.45 14 4 34 0 InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)23(30)26(20)34-27-24(31)25(33-16(6)28)19(29)11-32-27/h9,13-14,17-19,24-25,27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17-,18+,19+,24+,25-,27-/m0/s1 KFGFLTUAFJTHSD-HPZAAEPWSA-N CC(=O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)Oc1c(O)c(C)c2c3c1[C@@H](C)CC[C@@H]3[C@H](C[C@@H]2C=C(C)C)C NPC117794 C15H22O5 282.15 -1.0979 2.56 1.953 4 4 97.99 13 1 20 0 InChI=1S/C15H22O5/c1-10(9-16)4-3-7-15(2,20)12-6-5-11(14(18)19)8-13(12)17/h5-6,8,10,16-17,20H,3-4,7,9H2,1-2H3,(H,18,19)/t10-,15-/m0/s1 ISHXRANDGDVGJS-BONVTDFDSA-N OC[C@H](CCC[C@@](c1ccc(cc1O)C(=O)O)(O)C)C NPC117804 C13H20O2 208.15 1.4858 2.67 2.284 2 1 37.3 7 1 15 0 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1 FDSNVAKZRJLMJN-WTIVYXKASA-N CC(=O)/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C NPC117829 C14H21N3O6S 359.12 -1.6415 1.9 -3.197 9 4 178.82 13 2 24 0 InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1 MIFYHUACUWQUKT-GPUHXXMPSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)CCC[C@H](C(=O)O)N NPC117836 C25H26O6 422.17 0.5354 3.55 2.889 2 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3 MHYBVRYBSLBMGT-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(cc1)O)O)C NPC117846 C24H30O3 366.22 2.4987 3.77 6.16 0 3 60.69 14 2 27 1 InChI=1S/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H3 UMBTUNCDJTWDLW-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1O)CCc1ccc(c(c1)CC=C(C)C)O)C NPC117854 C24H26O7 426.17 0.4788 3.33 2.201 2 3 105.45 11 4 31 0 InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3 KCMPFWGUVNEDHW-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CC(C(O2)(C)C)O NPC117899 C27H38O3 410.28 2.5913 4.1 9.198 2 2 57.53 13 3 30 1 InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1 IIMZFSAVKIVVHG-DAANFHMWSA-N CC(=CCC[C@@]1(C)CCC[C@]2([C@H]1CC=C([C@@H]2Cc1cc(ccc1O)C(=O)O)C)C)C NPC117911 C21H16O8 396.08 -1.4064 2.89 1.054 2 2 103.68 7 5 29 0 InChI=1S/C21H16O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,22-23H,7-8H2,1-2H3 BBMUNWUDCBRTKC-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O NPC117928 C4H2Cl2N2O2 179.95 1.5177 1.24 2.144 1 1 58.93 4 1 10 0 InChI=1S/C4H2Cl2N2O2/c5-3-2(8(9)10)1-7-4(3)6/h1,7H CDHAYBUDIPNGGJ-UHFFFAOYSA-N O=N(=O)c1c[nH]c(c1Cl)Cl NPC117943 C24H30O12 510.17 -3.443 2.78 0.143 11 5 173.6 15 5 36 1 InChI=1S/C24H30O12/c1-21-9-23(31-2)14-7-24(21,34-19-17(29)16(28)15(27)13(8-25)33-19)22(14,20(35-21)36-23)10-32-18(30)11-3-5-12(26)6-4-11/h3-6,13-17,19-20,25-29H,7-10H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1 DJUWWMIOOZQCCH-KTBSYUCQSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC11796 C21H38O3 338.28 -2.3397 3.44 7.961 3 1 46.53 17 1 24 2 InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,18-20,22H,3-9,12-17H2,1-2H3/b11-10-/t18-,19-,20+/m0/s1 BRHQPRAQLMOAKC-CAYSUEKXSA-N CCCCCCCC/C=CCCCCCC[C@@H]1C(=O)O[C@H]([C@H]1O)C NPC117960 C24H40O4 392.29 3.9796 3.66 6.503 4 1 55.76 15 2 28 1 InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21-,24-/m1/s1 ZJKZMXQQSDVDLA-JFMGQYSVSA-N C/C(=CCC[C@]1(C)CC[C@@H](OO1)[C@H](C(=O)O)C)/CCC1=C(C)CCCC1(C)C NPC117980 C25H20BrN7O2 529.09 -2.1879 3.11 2.465 8 7 141.18 4 7 35 1 InChI=1S/C25H20BrN7O2/c1-10-12-4-5-17(34)21-18(12)15(8-29-21)19-22(25(10)9-30-24(27)33-25)31-20(23(35)32-19)14-7-28-16-6-11(26)2-3-13(14)16/h2-8,10,28-29,34H,9H2,1H3,(H,32,35)(H3,27,30,33)/t10-,25-/m1/s1 ZUCSTWKVHHAHLA-REFGNXHDSA-N N=C1NC[C@]2(N1)c1nc(c(=O)[nH]c1c1c3c([C@H]2C)ccc(c3[nH]c1)O)c1c[nH]c2c1ccc(c2)Br NPC117985 C17H18O7 334.11 -1.3443 2.56 0.696 5 2 102.29 8 3 24 0 InChI=1S/C17H18O7/c1-4-8-12(22-2)5-9-14(15(8)20)10(18)6-13(23-3)17(9)7-11(19)16(21)24-17/h5-6,11,19-20H,4,7H2,1-3H3/t11-,17-/m1/s1 UKDUEMGCYIGYBD-PIGZYNQJSA-N COC1=CC(=O)c2c([C@]31OC(=O)[C@@H](C3)O)cc(c(c2O)CC)OC NPC117986 C26H30O9 486.19 -1.513 3.33 1.424 9 1 120.89 6 7 35 0 InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1 YZMKFMIZNSOPSN-XGTMLCIVSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C NPC11799 C13H14O2 202.10 0.7579 2.67 2.26 1 0 26.3 4 2 15 0 InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3 UVYUUQGGBNKRFU-UHFFFAOYSA-N CC(=C)C1Cc2c(O1)ccc(c2)C(=O)C NPC117992 C24H26O6 410.17 1.9042 3.44 3.539 1 3 96.22 13 3 30 0 InChI=1S/C24H26O6/c1-12(2)6-8-14-19(26)18-20(27)15-10-11-17(25)21(28)24(15)30-23(18)16(22(14)29-5)9-7-13(3)4/h6-7,10-11,25-26,28H,8-9H2,1-5H3 SGSSJGOWXOYJNC-UHFFFAOYSA-N COc1c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c(c1CC=C(C)C)O NPC1180 C24H34O6 418.24 0.2579 3.44 2.483 6 3 96.22 4 1 30 0 InChI=1S/C24H34O6/c1-18-11-5-2-9-15-21-24(28)22(30-21)17-20(26)14-8-3-6-12-19(25)13-7-4-10-16-23(27)29-18/h3-4,6-10,12,15-16,18-22,24-26,28H,2,5,11,13-14,17H2,1H3/b7-4+,8-3-,12-6+,15-9+,16-10-/t18-,19-,20+,21+,22-,24+/m1/s1 YWWAYEWLZVNRNN-CUHPGSETSA-N O[C@H]1C/C=C/C=CC(=O)O[C@H](C)CCC/C=C/[C@@H]2O[C@H](C[C@H](C/C=CC=C1)O)[C@H]2O NPC11800 C22H18O6 378.11 -0.8162 3.22 2.968 4 1 82.06 4 5 28 0 InChI=1S/C22H18O6/c1-12(23)26-18-9-8-14(24)20-15(25)10-11-22(21(18)20)27-16-6-2-4-13-5-3-7-17(28-22)19(13)16/h2-11,14,18,20-21,24H,1H3/t14-,18+,20-,21+/m0/s1 AALXDTGORXRTKX-FCEUTRGCSA-N CC(=O)O[C@@H]1C=C[C@@H]([C@@H]2[C@@H]1C1(C=CC2=O)Oc2cccc3c2c(O1)ccc3)O NPC118000 C36H38O12 662.24 -1.6742 4.1 2.134 6 2 148.44 19 6 48 0 InChI=1S/C36H38O12/c1-15-35(47-17(3)37)31-23(13-45-15)33(39)27-21(9-19(41-5)11-25(27)43-7)29(31)30-22-10-20(42-6)12-26(44-8)28(22)34(40)24-14-46-16(2)36(32(24)30)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3/t15-,16-,35+,36+/m0/s1 PEDZYCDSAWVMRN-DZEHZSJLSA-N COc1cc(OC)c2c(c1)c(c1c(c2O)CO[C@H]([C@H]1OC(=O)C)C)c1c2[C@H](OC(=O)C)[C@H](C)OCc2c(c2c1cc(OC)cc2OC)O NPC118011 C21H28O4 344.20 2.4974 3.33 2.291 4 1 63.6 11 2 25 0 InChI=1S/C21H28O4/c1-7-15-14(4)17(22)12-18-20(5,10-9-19(23)25-6)16(13(2)3)8-11-21(15,18)24/h7,12,16,24H,1-2,8-11H2,3-6H3/t16-,20-,21+/m1/s1 ZFLNGJFWUHGMKC-HBGVWJBISA-N COC(=O)CC[C@]1(C)[C@H](CC[C@]2(C1=CC(=O)C(=C2C=C)C)O)C(=C)C NPC118027 C17H14O5 298.08 -0.4495 2.78 1.702 2 1 72.83 6 3 22 0 InChI=1S/C17H14O5/c1-8-4-10-15(13(5-8)22-3)17(20)14-11(16(10)19)6-9(21-2)7-12(14)18/h4-7,18H,1-3H3 UPIWKOZOBCLHSX-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)C NPC118033 C40H56O7 648.40 1.4793 5.09 9.764 5 3 113.29 17 6 47 1 InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,24+,28-,30+,31-,33+,34+,37+,38-,39-,40+/m1/s1 LOYUSEWSBJOCNL-DAKVFCDHSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)ccc1O NPC11804 C25H38O7 450.26 1.3818 3.44 2.407 7 4 124.29 18 1 32 0 InChI=1S/C25H38O7/c1-17(2)15-22(29)32-21-10-13-24(5,12-9-20(28)23(3,4)30)11-7-18(16-26)19(27)8-14-25(21,6)31/h7-8,10,13-15,20-21,26,28,30-31H,9,11-12,16H2,1-6H3/b13-10+,14-8+,18-7-/t20?,21-,24-,25-/m1/s1 GFAQUYIQNBAVAL-WQPDWFRBSA-N OC/C/1=C/C[C@](C)(CCC(C(O)(C)C)O)/C=C/[C@H]([C@](/C=C/C1=O)(C)O)OC(=O)C=C(C)C NPC118059 C27H36O6 456.25 1.8599 3.77 4.82 3 3 104.06 19 2 33 0 InChI=1S/C27H36O6/c1-7-20(28)19-14-22(30)33-27-23(19)25(31)18(12-11-17(6)10-8-9-15(2)3)26(32)24(27)21(29)13-16(4)5/h9,11,14,16,20,28,31-32H,7-8,10,12-13H2,1-6H3/b17-11+/t20-/m0/s1 YNPIUSPLDNMPCQ-KDMTZKAISA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)C)c(c2C(=O)CC(C)C)O)O NPC118077 C32H44O14 652.27 0.9293 3.44 1.629 14 8 232.9 26 2 46 3 InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1 VULLCGFNYWDRHL-YJOFKXFJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)C)C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC118078 C26H38O12 542.24 -1.1392 3 -1.421 12 6 184.6 15 4 38 2 InChI=1S/C26H38O12/c1-13-4-3-5-15(6-7-16-14(2)23(32)37-17(16)8-13)9-34-24-21(30)20(29)19(28)18(38-24)10-35-25-22(31)26(33,11-27)12-36-25/h4,6,17-22,24-25,27-31,33H,3,5,7-12H2,1-2H3/b13-4+,15-6-/t17-,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1 NWJVERSQVLPTOS-FSONPFIFSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC/C/2=CCC3=C(C)C(=O)O[C@H]3C/C(=C/CC2)/C)[C@@H]([C@H]([C@@H]1O)O)O NPC118080 C26H34O8 474.23 -0.6932 3.44 4.806 8 1 108.36 14 4 34 0 InChI=1S/C26H34O8/c1-14-12-13-18(31-15(2)27)25(6)22(33-23(30)17-10-8-7-9-11-17)20(32-16(3)28)19-21(29)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3/t14-,18+,19-,20+,21-,22+,25+,26-/m1/s1 ABMRCUKAZOLQBK-PRCHNWEUSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C NPC118084 C12H8N2O2 212.06 -0.2946 2.34 1.47 4 0 52.08 2 3 16 0 InChI=1S/C12H8N2O2/c1-16-9-6-7-2-4-13-8-3-5-14-11(10(7)8)12(9)15/h2-6H,1H3 GANPHKNZVLUMPJ-UHFFFAOYSA-N COC1=Cc2ccnc3c2c(C1=O)ncc3 NPC118086 C35H40O9 604.27 -0.1274 4.32 4.554 8 1 121.5 12 7 44 0 InChI=1S/C35H40O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-26,29-31,37H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,29-,30+,31-,33-,34+,35-/m1/s1 AWJAWGVIFNYCFB-QCESWYFESA-N CC(=O)O[C@@H]1C[C@H](O)[C@]2([C@@H]3[C@]1(C)CO[C@H]3[C@H]([C@@]1([C@@H]2CC(=O)O[C@@H]2C1=C(C)[C@@H](C2)c1ccoc1)C)OC(=O)c1ccccc1)C NPC118099 C18H19NO3 297.14 -2.0171 3 4.972 4 2 60.77 6 3 22 0 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16-,17-/m1/s1 WGYGSZOQGYRGIP-QBPKDAKJSA-N O[C@@H]([C@@H]1N(C)C(=O)[C@@H]([C@@H]1c1ccccc1)O)c1ccccc1 NPC118114 C20H20O4 324.14 0.3037 3.22 3.265 0 2 58.92 6 4 24 0 InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-15-19(14)23-10-16-13-6-4-12(21)9-18(13)24-20(15)16/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 QKYUTKLCEVEMIE-JXFKEZNVSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2)O)C NPC118116 C22H36O5 380.26 -0.0184 3.33 4.015 5 2 75.99 10 3 27 0 InChI=1S/C22H36O5/c1-12(2)15-8-7-13(3)18-16-11-21(5,25)17(24)9-10-22(6,27-14(4)23)20(26-16)19(15)18/h12,15-20,24-25H,3,7-11H2,1-2,4-6H3/t15-,16-,17+,18-,19-,20-,21+,22-/m1/s1 MISONEVIRFNWCQ-UTEQDJHMSA-N CC(=O)O[C@]1(C)CC[C@H](O)[C@@](C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(=C)CC[C@@H]1C(C)C)(C)O NPC118121 C19H13NO4 319.08 -0.8148 3 2.724 1 1 60.81 3 5 24 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 NPC118128 C30H38O7 510.26 1.2814 3.99 2.969 4 1 91.29 15 3 37 0 InChI=1S/C30H38O7/c1-10-27(4,5)21-17(31)14-18(34-8)20-23(32)22-24(35-9)16-13-19-28(6,7)37-29(26(16)33,12-11-15(2)3)30(19,22)36-25(20)21/h10-11,14,16,19,22,24,31H,1,12-13H2,2-9H3/t16-,19-,22-,24+,29-,30-/m0/s1 CYCOTPYFFAELQE-LPWNCNQKSA-N CO[C@@H]1[C@@H]2C[C@@H]3[C@]4([C@H]1C(=O)c1c(OC)cc(c(c1O4)C(C=C)(C)C)O)[C@@](C2=O)(CC=C(C)C)OC3(C)C NPC118135 C13H19N3O5S2 361.08 -0.624 1.79 -0.901 6 4 180.64 14 1 23 0 InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1 XKLZIVIOZDNKEQ-CLQLPEFOSA-N CSC[S@](=O)C[C@@H](N=C(/C=C/c1c(C)nc(nc1O)O)O)CO NPC118154 C17H15NO5 313.10 -0.5546 2.67 1.908 2 0 57.23 5 4 23 0 InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3 PEWWLIQAXYMMAN-UHFFFAOYSA-N COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1 NPC118159 C22H32O5 376.22 1.7101 3.33 3.455 5 0 69.67 13 2 27 0 InChI=1S/C22H32O5/c1-8-12(4)22(25)27-18-10-16-13(5)9-17(26-15(7)24)19(11(2)3)21(16)20(18)14(6)23/h8,11,16-21H,5,9-10H2,1-4,6-7H3/b12-8-/t16-,17+,18-,19+,20-,21+/m0/s1 FDFXUUAZUMJPNJ-OZWCXVTBSA-N C/C=C(C(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]1C(=O)C)[C@H](C(C)C)[C@@H](CC2=C)OC(=O)C)/C NPC118162 C30H32O9 536.20 -0.5025 3.77 4.763 3 1 101.91 14 5 39 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 COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C NPC118174 C30H40O4 464.29 3.5869 4.32 7.66 4 1 63.6 11 4 34 1 InChI=1S/C30H40O4/c1-18(2)22-16-23-25-28(6)12-10-21(19(3)8-7-9-20(4)26(32)33)27(28,5)14-15-30(25)17-29(22,30)13-11-24(31)34-23/h9-10,22-23,25H,1,3,7-8,11-17H2,2,4-6H3,(H,32,33)/b20-9-/t22-,23-,25+,27-,28+,29-,30+/m1/s1 OEBCOPKBNAGZEV-PNVFSJBDSA-N O=C1CC[C@@]23C[C@]43[C@@H]([C@H](O1)C[C@@H]2C(=C)C)[C@]1(C)CC=C([C@]1(CC4)C)C(=C)CC/C=C(C(=O)O)/C NPC118187 C3H7NO4S 153.01 -1.7727 1.13 -5.235 5 3 119.83 6 0 9 0 InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 ADVPTQAUNPRNPO-REOHCLBHSA-N OS(=O)C[C@@H](C(=O)O)N NPC118189 C17H17NO5 315.11 -0.764 2.67 1.462 2 1 68.23 8 3 23 0 InChI=1S/C17H17NO5/c1-18-10-8-6-5-7-9(10)13(19)11-12(18)15(21-2)17(23-4)16(22-3)14(11)20/h5-8,20H,1-4H3 UGEKWKMLXLFVIY-UHFFFAOYSA-N COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)cccc1 NPC118193 C23H36O6 408.25 -1.1296 3.33 3.25 6 3 104.06 17 2 29 1 InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1 BOZILQFLQYBIIY-INTXDZFKSA-N CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C NPC118202 C15H20N2O3 276.15 -0.0468 2.56 2.438 4 3 85.41 9 2 20 0 InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)/t12-,13-/m0/s1 GENSLUDVKWKQMX-STQMWFEESA-N CC(C[C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccc(cc1)O)C NPC11821 C20H26O3 314.19 1.525 3.33 6.818 2 1 50.44 13 1 23 2 InChI=1S/C20H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(23-18)17-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12- ASCYUTAWNJPWQT-LTKCOYKYSA-N CC/C=CC/C=CC/C=CC/C=CCc1ccc(o1)CC(=O)O NPC118225 C36H58O8 618.41 0.7145 4.54 6.557 8 3 122.52 22 4 44 2 InChI=1S/C36H58O8/c1-20(2)21(3)9-10-22(4)28-13-14-29(36(28,8)17-18-37)27-12-11-25-19-26(15-16-35(25,7)33(27)41)44-34-31(40)30(39)32(23(5)42-34)43-24(6)38/h11,20,22-23,26-32,34,37,39-40H,3,9-10,12-19H2,1-2,4-8H3/t22-,23+,26+,27+,28-,29+,30+,31+,32-,34+,35+,36-/m1/s1 CIHGETLJKNFXQD-NUAFNPKYSA-N OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1CC=C2[C@](C1=O)(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)OC(=O)C)[C@@H](CCC(=C)C(C)C)C NPC118228 C14H11NO3 241.07 -0.8695 2.56 2.891 3 2 62.32 4 3 18 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)c1cc(O)c2c(c1)c1ccccc1[nH]2 NPC11824 C9H10O3 166.06 -0.9777 2.12 0.817 2 1 46.53 5 1 12 0 InChI=1S/C9H10O3/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 HUXGFSJRCMJOAK-UHFFFAOYSA-N COCC(=O)c1ccc(cc1)O NPC118253 C16H20O3 260.14 1.6281 2.89 2.858 1 1 46.53 7 2 19 0 InChI=1S/C16H20O3/c1-10(2)5-6-11-7-12(17)8-13-14(18)9-16(3,4)19-15(11)13/h5,7-8,17H,6,9H2,1-4H3 MQRXYQNCQPECMC-UHFFFAOYSA-N CC(=CCc1cc(O)cc2c1OC(C)(C)CC2=O)C NPC118256 C20H18O6 354.11 -0.9066 3 1.334 1 3 96.22 6 4 26 0 InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3/t16-/m0/s1 RFBNSYVWJNUVHE-INIZCTEOSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C=CC(O2)(C)C NPC118266 C26H38O3 398.28 1.7641 3.99 7.945 3 0 35.53 7 5 29 1 InChI=1S/C26H38O3/c1-16(27)29-23-22-17(15-28-23)7-9-19-18-8-10-21-24(2,3)12-6-13-25(21,4)20(18)11-14-26(19,22)5/h7-8,19-23H,6,9-15H2,1-5H3/t19-,20-,21-,22+,23-,25+,26-/m0/s1 FUWJINVJERRROR-LMZXXRHXSA-N CC(=O)O[C@@H]1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)CC[C@H]1C3=CC[C@@H]2[C@]1(C)CCCC2(C)C NPC118274 C19H21NO3 311.15 -0.1692 3.11 3.006 1 1 41.93 6 4 23 0 InChI=1S/C19H21NO3/c1-20-9-8-13-15-14(20)10-11-6-4-5-7-12(11)16(15)17(21)19(23-3)18(13)22-2/h4-7,14,21H,8-10H2,1-3H3 BIIHCZLUQVXIQY-UHFFFAOYSA-N COc1c(O)c2c3ccccc3CC3c2c(c1OC)CCN3C NPC118275 C27H46N2O 414.36 1.4438 4.1 5.36 3 2 35.5 12 4 30 1 InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1 UFOMWAWIEKKLJS-KBVVDYDXSA-N CN[C@H]1CCC2=CC3=CC[C@]4([C@@]([C@@H]3CC[C@H]2C1(C)C)(C)C[C@H]([C@@H]4[C@@H](N(C)C)C)O)C NPC118284 C20H18O11 434.08 -4.3814 2.45 -0.111 6 7 186.37 10 4 31 1 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 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC118286 C30H44O4 468.32 -4.1934 4.32 10.634 0 4 80.92 22 2 34 2 InChI=1S/C30H44O4/c31-27-19-25(20-28(32)23-27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-26-21-29(33)24-30(34)22-26/h1,3,19-24,31-34H,2,4-18H2/b3-1- HEUMTUNIHICGHL-IWQZZHSRSA-N Oc1cc(CCCCCCCCC/C=CCCCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC118288 C8H8O3 152.05 -1.1745 2.01 1.23 1 2 57.53 4 1 11 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 NPC118329 C23H38N2 342.30 -0.0183 3.77 4.76 2 1 15.27 5 5 25 0 InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1 UBWOPONWVXRTKE-ALCLCTQTSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C NPC118332 C18H14O5 310.08 -0.3433 2.89 3.435 2 0 53.99 5 4 23 0 InChI=1S/C18H14O5/c1-20-14-5-3-4-11-10(14)6-7-12-13(18(19)21-2)8-15-17(16(11)12)23-9-22-15/h3-8H,9H2,1-2H3 LBBQPQFZUZOHTO-UHFFFAOYSA-N COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC NPC118343 C14H12O2 212.08 -0.0795 2.78 5.895 2 0 26.3 4 2 16 1 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 SESFRYSPDFLNCH-UHFFFAOYSA-N O=C(c1ccccc1)OCc1ccccc1 NPC118366 C38H48O5 584.35 4.0774 5.09 9.477 4 1 80.67 19 4 43 1 InChI=1S/C38H48O5/c1-23(2)14-16-27(25(5)6)21-37-22-28(17-15-24(3)4)36(9,10)38(34(37)42)19-18-35(7,8)43-33(38)30(32(37)41)31(40)26-12-11-13-29(39)20-26/h11-15,18-20,27-28,39H,5,16-17,21-22H2,1-4,6-10H3/t27-,28+,37+,38-/m0/s1 QHEPVTQOFRHZAJ-SMDXAGPFSA-N CC(=CC[C@H](C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C([C@]3(C2=O)C(=C(C1=O)C(=O)c1cccc(c1)O)OC(C=C3)(C)C)(C)C)C NPC118385 C28H38O14 598.23 -4.6392 3 -1.33 8 7 206.22 22 4 42 2 InChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)31)26-14(9-29)15(11-40-28-25(35)24(34)23(33)20(10-30)41-28)27(42-26)13-7-18(38-3)22(32)19(8-13)39-4/h5-8,14-15,20,23-35H,9-11H2,1-4H3/t14-,15-,20-,23-,24+,25-,26+,27+,28-/m1/s1 FHFLZYGQOCDSKY-FCEOPEINSA-N OC[C@H]1[C@@H](O[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O NPC118405 C28H42O6 474.30 0.1451 3.88 5.078 6 1 89.9 16 3 34 1 InChI=1S/C28H42O6/c1-7-8-9-10-24(31)33-25-18(3)15-28(34-19(4)30)23(25)14-20(16-29)11-12-21-22(27(21,5)6)13-17(2)26(28)32/h13-14,18,21-23,25,29H,7-12,15-16H2,1-6H3/b17-13+,20-14-/t18-,21-,22+,23-,25-,28+/m0/s1 QWEBGLOUXCMOMA-WDXCJRAPSA-N CCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1/C=C(CO)/CC[C@H]1[C@@H](/C=C(/C2=O)C)C1(C)C)OC(=O)C NPC118419 C23H27NO3 365.20 -0.6064 3.55 3.75 1 0 30.93 8 4 27 0 InChI=1S/C23H27NO3/c1-25-19-9-6-16(7-10-19)21-15-24-12-4-5-18(24)14-20(21)17-8-11-22(26-2)23(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3/t18-/m1/s1 WOAHFBLGXWXVSL-GOSISDBHSA-N COc1ccc(cc1)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC NPC118423 C20H26O3 314.19 2.0812 3.33 4.694 3 0 43.37 6 3 23 0 InChI=1S/C20H26O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6-8,12,15,17H,5,9-11H2,1-4H3/b7-6+/t15-,17-,20+/m0/s1 WFORKFWUKJWGDY-FKGFIRTRSA-N O=C1OCC=C1/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C NPC118427 C17H14O6 314.08 -1.5402 2.67 0.359 3 2 93.06 7 3 23 0 InChI=1S/C17H14O6/c1-22-7-8-3-4-9-12(14(8)19)15(20)10-5-6-11(18)17(23-2)13(10)16(9)21/h3-6,18-19H,7H2,1-2H3 KKHLOCIPXRSWKM-UHFFFAOYSA-N COCc1ccc2c(c1O)C(=O)c1c(C2=O)c(OC)c(cc1)O NPC118429 C6H13N3O3 175.10 -1.7857 1.46 -2.513 6 5 119.43 9 0 12 0 InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 RHGKLRLOHDJJDR-BYPYZUCNSA-N OC(=N)NCCC[C@@H](C(=O)O)N NPC118440 C48H78O19 958.51 -3.7907 4.65 3.882 19 12 315.21 29 8 67 2 InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46-,47+,48+/m0/s1 WFRQIKSNAYYUJZ-OEQMWDDXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)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 NPC118459 C5H11NO2 117.08 -1.6715 1.68 -1.897 3 2 63.32 6 0 8 0 InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 SNDPXSYFESPGGJ-BYPYZUCNSA-N CCC[C@@H](C(=O)O)N NPC11847 C39H32O14 724.18 -3.3918 4.21 5.437 8 6 218.74 18 6 53 3 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 Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](OC(=O)/C=Cc2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC118490 C30H46O5 486.33 1.5121 4.21 4.184 5 3 94.83 11 5 35 0 InChI=1S/C30H46O5/c1-24(2)20-9-8-18-19(27(20,5)11-10-21(24)31)16-22(32)29(7)28(18,6)15-14-26(4)13-12-25(3,23(33)34)17-30(26,29)35/h8,19-20,22,32,35H,9-17H2,1-7H3,(H,33,34)/t19-,20-,22+,25+,26+,27+,28+,29+,30-/m0/s1 ZOJYWIDATCZFTE-GLLUEPBVSA-N OC(=O)[C@]1(C)CC[C@]2([C@](C1)(O)[C@]1(C)[C@H](O)C[C@H]3C(=CC[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(CC2)C)C NPC118508 C31H52O 440.40 3.2029 4.76 10.654 1 1 20.23 14 4 32 1 InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1 XJLZCPIILZRCPS-CKCUNPICSA-N CC(C(=C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C NPC118511 C11H11NO 173.08 0.3877 2.45 2.87 1 0 22.12 3 2 13 0 InChI=1S/C11H11NO/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3 OQXVXPBDSJQYRR-UHFFFAOYSA-N COc1cccc2c1nc(C)cc2 NPC118519 C30H48O5 488.35 0.2784 4.21 4.904 5 4 97.99 12 5 35 0 InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1 JPGOJQJBPLCRQP-HUVCIBQSSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@](C)(O)[C@@H](CC2)C)C(=O)O NPC118522 C8H11NO3 169.07 -2.1696 1.9 -0.46 2 4 86.71 6 1 12 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 C5H8N2O4 160.05 -1.3981 1.35 -3.042 4 3 105.14 5 1 11 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 NPC118533 C17H20O6 320.13 -2.2897 2.67 0.797 2 4 99.38 12 2 23 0 InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1 DFUOJBWSSSODTR-SJCJKPOMSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O NPC118559 C36H45BrN4O6 708.25 0.6696 4.21 6.44 9 4 147.81 13 4 47 1 InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1 GQWYWHOHRVVHAP-DHKPLNAMSA-N C[C@@H]1OC(=O)C[C@@H](N=C(O)[C@@H](Cc2c(Br)[nH]c3c2cccc3)N(C)C(=O)[C@@H](N=C([C@H](C/C(=C/[C@@H](C1)C)/C)C)O)C)c1ccc(cc1)O NPC118584 C24H20O9 452.11 -1.2006 3.11 3.433 5 5 153.75 13 3 33 0 InChI=1S/C24H20O9/c1-2-32-23(30)16(9-14-5-8-18(26)20(28)11-14)22-21(29)12-15(33-24(22)31)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-29H,2H2,1H3/b6-3+,16-9- ILJIUGHJNCYQIT-PGODXZJGSA-N CCOC(=O)/C(=Cc1ccc(c(c1)O)O)/c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O NPC118601 C15H18O4 262.12 0.2123 2.67 0.489 4 1 63.6 2 3 19 0 InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,12-13,18H,1-2,4-6H2,3H3/t9-,10+,12-,13-,15+/m0/s1 ZFIYHRXIURBIFJ-WXDRJKLISA-N C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O NPC11863 C6H7NOS2 173.00 1.2602 1.68 1.859 0 0 76.06 3 1 10 0 InChI=1S/C6H7NOS2/c1-9-10-6-4-2-3-5-7(6)8/h2-5H,1H3 XKLCDAACRKRTLY-UHFFFAOYSA-N CSSc1ccccn1=O NPC118633 C20H19NO5 353.13 -1.2831 3 1.604 2 1 60.39 2 6 26 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(C3C1c1cc4OCOc4cc1CC3O)ccc1c2OCO1 NPC118638 C34H46O8 582.32 0.0822 4.32 4.041 8 1 119.5 18 6 42 0 InChI=1S/C34H46O8/c1-16(14-35)17(2)26(39)27(41-21(6)37)19(4)24-23(40-20(5)36)13-32(8)30-29-28(42-29)25-18(3)22(38)9-10-33(25)15-34(30,33)12-11-31(24,32)7/h9-10,16,18-19,23-25,27-30,35H,2,11-15H2,1,3-8H3/t16-,18+,19-,23-,24-,25+,27+,28-,29-,30-,31+,32-,33+,34-/m0/s1 AXTVNDHMIGPHIQ-JGCPAILOSA-N OC[C@@H](C(=C)C(=O)[C@@H]([C@H]([C@H]1[C@@H](OC(=O)C)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2[C@H]2O[C@H]2[C@@H]2[C@]3(C1)C=CC(=O)[C@H]2C)C)C)OC(=O)C)C NPC118648 C28H42O2 410.32 1.6271 4.32 8.102 2 1 37.3 11 4 30 1 InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7+/t18-,19-,21+,22-,23+,27+,28-/m1/s1 UOHNARRKDSHFLD-DJPFXDJCSA-N O[C@H]1CC[C@]2(C(=CC(=O)C3=C2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C1)C NPC118683 C20H20O4 324.14 -0.1402 3.22 3.207 0 2 58.92 5 4 24 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 Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC118721 C20H28O6 364.19 -2.1677 3 0.459 6 4 107.22 6 3 26 0 InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,16-,18+,19-,20+/m0/s1 AOUAZUQTHDBROH-KJKVQUAFSA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C)O NPC118726 C15H10O6 286.05 -2.3448 2.45 1.462 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-6,16,18-20H GGHXUACYEVVMIT-UHFFFAOYSA-N Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O NPC118761 C23H34O15 550.19 -4.6681 2.34 -3.391 15 8 234.29 18 4 38 2 InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 FYZYXYLPBWLLGI-AUOPOVQUSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC118776 C23H26N2O2 362.20 2.5941 3.55 5.743 2 0 44.24 11 3 27 1 InChI=1S/C23H26N2O2/c1-16(2)8-5-9-17(3)14-15-27-21-13-7-11-19-23(21)25-18-10-6-12-20(26-4)22(18)24-19/h6-8,10-14H,5,9,15H2,1-4H3/b17-14+ AYBXOQNDOSRELU-SAPNQHFASA-N COc1cccc2c1nc1cccc(c1n2)OC/C=C(/CCC=C(C)C)C NPC118787 C22H28O7 404.18 -0.8917 3.11 2.216 3 2 86.61 17 2 29 1 InChI=1S/C22H28O7/c1-25-11-5-6-15-7-10-18(20(12-15)27-3)29-21(14-23)22(28-4)16-8-9-17(24)19(13-16)26-2/h5-10,12-13,21-24H,11,14H2,1-4H3/b6-5+/t21-,22-/m1/s1 RZLBDMQWYCAIEA-QDWIBDRMSA-N COC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)OC)CO NPC118788 C16H20O2 244.15 3.3025 3 3.778 2 0 34.14 8 1 18 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(C1=CC(=O)C(=CC1=O)CC=C(C)C)(C)C NPC118794 C20H13Br5O7 759.66 2.1343 2.34 3.727 0 7 141.61 16 3 32 1 InChI=1S/C20H13Br5O7/c21-11-5(3-9(26)19(31)13(11)23)1-7-16(28)8(18(30)15(25)17(7)29)2-6-4-10(27)20(32)14(24)12(6)22/h3-4,26-32H,1-2H2 KNHOTGMNAPTUGT-UHFFFAOYSA-N Oc1c(Cc2cc(O)c(c(c2Br)Br)O)c(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)O)Br NPC118800 C20H30O2 302.22 0.7177 3.44 4.867 2 1 37.3 4 4 22 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 O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)C(=O)C2=C NPC118804 C19H21NO3 311.15 0.3797 3.11 1.662 2 0 38.77 5 4 23 0 InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1 WUYQEGNOQLRQAQ-CQSZACIVSA-N COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3N(CC2)C NPC118813 C16H14O5 286.08 -1.6107 2.67 1.299 1 3 86.99 5 3 21 0 InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2/t10-/m1/s1 FIASLUPJXGTCKM-SNVBAGLBSA-N Oc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O NPC118832 C20H24N2O2 324.18 -0.5136 3.22 2.662 3 1 45.59 6 2 24 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](c1ccnc2c1cc(OC)cc2)O NPC118840 C20H18O5 338.12 -0.3758 3.11 2.99 1 3 86.99 8 3 25 0 InChI=1S/C20H18O5/c1-20(2)10-9-15-18(25-20)8-6-14(19(15)24)16(22)7-4-12-3-5-13(21)11-17(12)23/h3-11,21,23-24H,1-2H3/b7-4+ YRSOJUCHXHTKQU-QPJJXVBHSA-N Oc1ccc(c(c1)O)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C NPC118844 C13H15NO2 217.11 -0.4271 2.56 1.018 3 0 29.54 0 4 16 0 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13?/m1/s1 SWZMSZQQJRKFBP-KKPNGEORSA-N O=C1C=C2C3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1 NPC118853 C20H30O2 302.22 2.3394 3.44 5.099 1 1 33.37 6 2 22 1 InChI=1S/C20H30O2/c1-15(2)18-8-7-17-13-19(22-14-17)12-16(3)6-5-10-20(4,21)11-9-18/h6,9,11,13-15,18,21H,5,7-8,10,12H2,1-4H3/b11-9+,16-6+/t18-,20+/m1/s1 SERTTYWXOQCADY-KKUMVBAPSA-N C/C/1=CCC[C@](C)(O)/C=C/[C@@H](CCc2cc(C1)oc2)C(C)C NPC118860 C34H48O7 568.34 0.8483 4.43 6.138 7 1 106.97 18 5 41 1 InChI=1S/C34H48O7/c1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7/h11-12,18,20-21,24,26-28,30,35H,2,9-10,13-17H2,1,3-8H3/t18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-/m0/s1 TWPRESPPOZCYON-QDNFKKIJSA-N OC[C@@H](C(=C)C(=O)[C@@H]([C@H]([C@H]1[C@@H](OC(=O)C)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C=CC(=O)[C@H]2C)C)C)OC(=O)C)C NPC118902 C19H24O7 364.15 -0.3187 2.78 -0.844 7 3 124.43 14 2 26 0 InChI=1S/C19H24O7/c1-3-12(21)6-4-5-7-13-14(10-20)15(22)17-19(26-17,16(13)23)9-8-11(2)18(24)25/h5,7-8,15,17,20,22H,3-4,6,9-10H2,1-2H3,(H,24,25)/b7-5+,11-8+/t15-,17-,19+/m1/s1 HXIWCEVPZJLOTE-GFEZWCFYSA-N CCC(=O)CC/C=C/C1=C(CO)[C@@H](O)[C@@H]2[C@@](C1=O)(C/C=C(/C(=O)O)C)O2 NPC118911 C34H54O8 590.38 3.097 4.32 4.005 8 3 130.36 26 2 42 1 InChI=1S/C34H54O8/c1-21(12-14-27-31(5,6)30(39)16-18-34(27,10)42-24(4)36)11-13-25(37)19-22(2)26(41-23(3)35)20-28-32(7,8)29(38)15-17-33(28,9)40/h11,15,17,19,25-28,30,37,39-40H,12-14,16,18,20H2,1-10H3/b21-11+,22-19+/t25-,26+,27+,28+,30+,33+,34+/m1/s1 XYFCCKLZJPBWMV-YOOAOJBASA-N C/C(=CC[C@H](/C=C(/[C@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)OC(=O)C)C)O)/CC[C@@H]1[C@](C)(CC[C@@H](C1(C)C)O)OC(=O)C NPC118919 C25H30O4 394.21 2.074 3.77 8.75 2 3 77.76 15 2 29 1 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 C/C(=CCc1c(O)cc(c(c1O)C(=O)O)CCc1ccccc1)/CCC=C(C)C NPC11892 C27H38Br2O5 600.11 1.3939 3.66 6.085 4 3 86.99 9 3 34 1 InChI=1S/C27H38Br2O5/c1-16-6-9-21(28)26(4)12-10-22(29)27(5,33)13-11-23(31)25(2,3)34-24(32)17-7-8-20(30)18(14-17)15-19(16)26/h7-8,14,19,21-23,30-31,33H,1,6,9-13,15H2,2-5H3/t19-,21+,22-,23+,26+,27+/m1/s1 ILSVYGCEHGGXSV-AVUAXDHISA-N O=C1OC(C)(C)[C@@H](O)CC[C@](C)(O)[C@H](Br)CC[C@]2([C@H](Cc3cc1ccc3O)C(=C)CC[C@@H]2Br)C NPC118937 C19H32O2 292.24 -0.331 3.33 4.907 2 2 40.46 4 4 21 0 InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1 CBMYJHIOYJEBSB-GCXXXECGSA-N O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C NPC118940 C14H12N2O2 240.09 -0.1588 2.56 2.84 4 1 54.98 4 3 18 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 NPC11895 C28H38O6 470.27 0.966 3.88 2.244 6 2 96.36 9 6 34 0 InChI=1S/C28H38O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,21-24,30,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19+,21-,22-,23-,24-,26+,27-,28-/m0/s1 DGZBYFRXLDYRMK-XLVSLIJYSA-N CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C NPC118964 C30H46O6 502.33 0.2824 4.1 5.066 6 4 115.06 12 5 36 1 InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1 VBLIMTVKFVIDFU-PAZRJNPVSA-N O=C1[C@@H](O)[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C NPC118968 C10H18O4 202.12 -2.138 2.12 2.282 4 2 74.6 11 0 14 0 InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) CXMXRPHRNRROMY-UHFFFAOYSA-N OC(=O)CCCCCCCCC(=O)O NPC118987 C28H44O4 444.32 2.9778 4.1 8.857 4 0 52.6 12 4 32 1 InChI=1S/C28H44O4/c1-18(2)19-10-16-27(5)22(25(19,3)14-12-23(29)31-7)9-8-20-21(11-15-26(20,27)4)28(6)17-13-24(30)32-28/h19-22H,1,8-17H2,2-7H3/t19-,20+,21-,22+,25-,26+,27+,28-/m0/s1 JZVZOANCEJLALY-CSIKZEOISA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCC(=O)O1)C)C(=C)C NPC119001 C15H24O3 252.17 0.1489 2.78 2.649 3 2 49.69 5 3 18 0 InChI=1S/C15H24O3/c1-14(2)5-4-6-15(3)11-9(8-18-13(11)17)7-10(16)12(14)15/h7,10-13,16-17H,4-6,8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1 VEMGLTHUTMFAFP-GGAZOKNXSA-N O[C@@H]1OCC2=C[C@@H]([C@@H]3[C@]([C@@H]12)(C)CCCC3(C)C)O NPC119006 C22H12Cl4N2O4 507.96 0.7006 2.78 5.933 4 3 94.8 11 4 32 1 InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H QYPJBTMRYKRTFG-UHFFFAOYSA-N Clc1[nH]c(c(c1Cl)n1c(cc(c1Cl)Cl)C(=O)c1ccccc1O)C(=O)c1ccccc1O NPC119036 C48H86O4 726.65 -1.1366 6.3 17.702 4 2 66.76 33 4 52 2 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](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C NPC119059 C16H12O7 316.06 -2.8824 2.45 0.606 2 5 127.45 7 3 23 0 InChI=1S/C16H12O7/c17-6-9-15(22)14-12(21)4-8(18)5-13(14)23-16(9)7-1-2-10(19)11(20)3-7/h1-5,17-21H,6H2 NWYYMLNNXGJOKK-UHFFFAOYSA-N OCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC119060 C20H22O7 374.14 -1.5591 2.89 1.355 3 3 105.45 14 2 27 0 InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20-/m1/s1 LWLOALZBDOVWAE-FMEUAVTJSA-N O=C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO NPC119068 C46H48N2O8 756.34 -2.2938 5.42 5.274 2 8 163.9 19 8 56 2 InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1 GMLBVLXDRNJFGR-ZJZGAYNASA-N 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 NPC11907 C30H52O4 476.39 0.5003 4.32 8.225 4 3 69.92 13 5 34 1 InChI=1S/C30H52O4/c1-25(2,33)24-13-17-30(7,34-24)20-10-15-28(5)19(20)8-9-22-26(3)14-12-23(32)27(4,18-31)21(26)11-16-29(22,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20+,21-,22-,23-,24+,26+,27+,28-,29-,30+/m1/s1 GHWLHGPBZCFOOC-KDBHVGBUSA-N OC[C@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C NPC119076 C6H4Cl2 145.97 1.4886 1.9 2.988 0 0 0 2 1 8 0 InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H ZPQOPVIELGIULI-UHFFFAOYSA-N Clc1cccc(c1)Cl NPC11908 C22H36O2 332.27 1.4847 3.66 5.951 2 2 40.46 7 4 24 1 InChI=1S/C22H36O2/c1-19(2)15-10-13-21(4)16(20(15,3)12-11-17(19)23)8-6-14-7-9-18(24)22(14,21)5/h7,9,14-18,23-24H,6,8,10-13H2,1-5H3/t14-,15+,16-,17+,18+,20+,21-,22+/m1/s1 JFYPLXOOAASGRS-TUUZUYIFSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)[C@@H](O)C=C2)C)C NPC119094 C41H30O27 954.10 -6.8232 3 -1.67 15 13 447.09 18 8 68 2 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 NPC119125 C23H28O13 512.15 -2.9658 2.56 -0.553 6 5 182.83 19 3 36 0 InChI=1S/C23H28O13/c1-30-13-5-10(6-14(31-2)17(13)25)22(29)34-9-16-18(26)19(27)20(28)23(36-16)35-11-7-12(24)21(33-4)15(8-11)32-3/h5-8,16,18-20,23-28H,9H2,1-4H3/t16-,18-,19+,20-,23-/m1/s1 JWKGAUAMNHWOKC-PUIBNRJISA-N COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)O NPC119133 C7H8N4O2 180.06 -0.6264 1.57 -0.432 6 1 70.72 3 2 13 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 NPC119134 C19H15NO5 337.10 -0.5733 2.89 2.195 2 0 66.88 6 4 25 0 InChI=1S/C19H15NO5/c1-22-12-5-4-10-6-7-20-17-16(10)19(12)25-13-9-15(24-3)14(23-2)8-11(13)18(17)21/h4-9H,1-3H3 AGKDNGLOUYCNMU-UHFFFAOYSA-N COc1cc2Oc3c(OC)ccc4c3c(C(=O)c2cc1OC)ncc4 NPC119209 C26H28O6 436.19 1.3793 3.66 3.323 1 2 85.22 11 4 32 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 C28H32O6 464.22 3.3731 3.88 4.49 1 4 107.22 16 3 34 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(O)c(O)c(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)CC=C(C)C)C NPC119225 C40H75N3O2 629.59 -8.6031 5.31 11.209 5 4 67.76 26 4 45 2 InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35-,36+,37+,38+,39-,40-/m1/s1 JOTBJXJGDRSICD-LLZHOJKQSA-N O[C@@H]1CC[C@@H](N[C@@H]1C)CCCCCCCCCCC1=C[C@H]([C@H]2N(C1)CCC2)CCCCCCCCCC[C@H]1CC[C@H]([C@H](N1)C)O NPC119229 C15H24O2 236.18 0.5297 2.89 3.102 2 1 37.3 6 2 17 0 InChI=1S/C15H24O2/c1-10(2)13-5-4-11(3)15(17)7-6-12(9-16)8-14(13)15/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14+,15-/m1/s1 DMCMOBXHHMUOPV-UQOMUDLDSA-N O=CC1=C[C@@H]2[C@](CC1)(O)[C@H](C)CC[C@H]2C(C)C NPC119252 C29H36O8 512.24 -0.1248 3.77 4.219 7 2 111.52 12 5 37 0 InChI=1S/C29H36O8/c1-17(30)35-23-11-12-26(4)28(32,25(23,2)3)14-13-27(5)29(26,33)16-20-22(37-27)15-21(36-24(20)31)18-7-9-19(34-6)10-8-18/h7-10,15,23,32-33H,11-14,16H2,1-6H3/t23-,26+,27-,28-,29+/m1/s1 LHKWCVMCNOROFZ-MCPFUKIPSA-N COc1ccc(cc1)c1cc2O[C@]3(C)CC[C@@]4([C@]([C@]3(Cc2c(=O)o1)O)(C)CC[C@H](C4(C)C)OC(=O)C)O NPC119271 C12H14O4 222.09 0.5232 2.34 3.18 4 0 52.6 8 1 16 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 NPC119291 C34H36N2O13 680.22 3.55 10 5 209.59 21 5 49 0 InChI=1S/C34H36N2O13/c1-7-16(3)27-32(42)36(45)34(17(4)8-2,33(43)35(27)44)48-24-15-21(11-14-23(24)49-36)26-29(41)28(40)25(20-9-12-22(39)13-10-20)30(46-18(5)37)31(26)47-19(6)38/h9-17,39-42,44H,7-8H2,1-6H3/t16-,17+,34+,36-/m0/s1 ZRUOGCKQVBXKOD-JDRFZWGMSA-N CC[C@H]([C@@]12Oc3cc(ccc3ON2(=O)C(=C(N(C1=O)O)[C@H](CC)C)O)c1c(O)c(O)c(c(c1OC(=O)C)OC(=O)C)c1ccc(cc1)O)C NPC119326 C29H37NO3 447.28 1.6891 4.21 10.179 4 2 66.4 11 4 33 1 InChI=1S/C29H37NO3/c1-19-9-8-12-25-28(19,3)15-13-20(2)29(25,4)18-22-26(32)23(17-24(31)27(22)33)30-16-14-21-10-6-5-7-11-21/h5-7,9-11,17,20,25,30,33H,8,12-16,18H2,1-4H3/t20-,25+,28-,29+/m0/s1 ZRZRJHAYWIOCML-DAORKYKSSA-N O=C1C=C(NCCc2ccccc2)C(=O)C(=C1O)C[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C)C NPC119329 C23H33NO3 371.25 -0.1022 3.55 4.582 4 1 58.89 5 5 27 0 InChI=1S/C23H33NO3/c1-13-18-6-7-20-17-5-4-15-12-16(24-14(2)25)8-10-22(15,3)19(17)9-11-23(18,20)21(26)27-13/h4,13,16-20H,5-12H2,1-3H3,(H,24,25)/t13-,16+,17+,18+,19-,20-,22-,23-/m0/s1 MFYNPKUAXIUSHE-IEGXLHPXSA-N C[C@@H]1OC(=O)[C@]23[C@@H]1CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)CC[C@H](CC2=CC1)N=C(O)C NPC119355 C30H50O3 458.38 1.0499 4.43 7.833 3 3 60.69 11 5 33 1 InChI=1S/C30H50O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 XTNACZMKNVUNAA-ROUWMTJPSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)CO NPC119368 C4H11N 73.09 0.285 1.79 0.67 1 1 12.03 4 0 5 0 InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 HPNMFZURTQLUMO-UHFFFAOYSA-N CCNCC NPC119379 C22H34O4 362.25 0.2908 3.44 4.652 4 3 73.22 9 4 26 0 InChI=1S/C22H34O4/c1-12-7-8-15-20(3,4)9-6-10-21(15,5)14(12)11-22-18(25)16(23)13(2)17(24)19(22)26-22/h7,14-19,23-25H,2,6,8-11H2,1,3-5H3/t14-,15-,16-,17+,18-,19+,21+,22-/m0/s1 LVMIFHFLFLKUHJ-NGJQIILRSA-N C=C1[C@H](O)[C@H](O)[C@]2([C@@H]([C@@H]1O)O2)C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C NPC119416 C21H28O3 328.20 0.3122 3.44 2.212 3 1 54.37 5 4 24 0 InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1 ZTDAXWJYRPVTPO-GGLFOPPFSA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C NPC119425 C15H28O4 272.20 -1.0774 2.67 1.333 4 4 80.92 9 2 19 0 InChI=1S/C15H28O4/c1-13(2,17)11-7-10-9(5-6-14(10,3)18)15(4,19)8-12(11)16/h9-12,16-19H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m0/s1 HASSBFRDJUITDM-OOAGNDBOSA-N O[C@H]1C[C@@](C)(O)[C@@H]2[C@H](C[C@@H]1C(O)(C)C)[C@](CC2)(C)O NPC119467 C29H42O5 470.30 1.1152 4.1 6.707 5 0 61.83 13 5 34 1 InChI=1S/C29H42O5/c1-18(2)8-7-9-19(3)29-15-14-28(34-29)23-11-10-21-16-22(31)12-13-26(21,5)24(23)17-25(32-20(4)30)27(28,6)33-29/h12-13,16,18-19,23-25H,7-11,14-15,17H2,1-6H3/t19-,23-,24+,25+,26+,27+,28-,29+/m1/s1 ZZVFELKCOKHBRK-GQFSTAKUSA-N CC(CCC[C@H]([C@]12CC[C@]3(O1)[C@](O2)(C)[C@@H](OC(=O)C)C[C@H]1[C@H]3CCC2=CC(=O)C=C[C@]12C)C)C NPC119481 C42H62N2O7S 738.43 6.5668 4.98 8.11 9 3 158.94 22 2 52 1 InChI=1S/C42H62N2O7S/c1-25(2)20-37(50-42(48)43-11)40-44-34(24-52-40)39-30(7)15-13-14-29(6)38(49-12)33(10)35(45)19-17-26(3)21-28(5)22-32(9)36(46)23-27(4)16-18-31(8)41(47)51-39/h13-15,17-19,21-25,30,32-33,35-39,45-46H,16,20H2,1-12H3,(H,43,48)/b15-13+,19-17+,26-21-,27-23+,28-22-,29-14+,31-18+/t30-,32-,33-,35+,36+,37-,38+,39-/m0/s1 CUYVVUGLFUIZAZ-YYRKZZGWSA-N CN=C(O[C@H](c1scc(n1)[C@H]1OC(=O)/C(=C/C/C(=C/[C@@H](O)[C@@H](C)/C=C(/C)C=C(/C=C/[C@H]([C@@H]([C@@H](/C(=C/C=C/[C@@H]1C)/C)OC)C)O)C)/C)/C)CC(C)C)O NPC119493 C34H50O7 570.36 1.7166 4.43 3.218 7 0 95.97 17 5 41 0 InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1 UPFROXHCAPHGNO-MHOQKGQJSA-N COC(=O)[C@@H](CC(=O)C[C@H]([C@H]1C[C@H]2[C@@]3([C@]1(C)CC(=O)C1=C3[C@@H](OC(O2)(C)C)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C NPC119537 C37H48O20 812.27 -5.2053 3.33 0.175 17 10 310.28 28 5 57 3 InChI=1S/C37H48O20/c1-16-26(44)28(46)31(49)36(52-16)57-33-32(56-25(43)10-6-18-3-7-20(40)8-4-18)24(15-51-35-30(48)29(47)27(45)23(14-38)54-35)55-37(34(33)53-17(2)39)50-12-11-19-5-9-21(41)22(42)13-19/h3-10,13,16,23-24,26-38,40-42,44-49H,11-12,14-15H2,1-2H3/b10-6+/t16-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1 YCNBRFJZBICGJG-DOYUWUDZSA-N 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(cc2)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC119542 C16H16O4 272.10 0.2405 2.78 1.853 3 1 63.6 5 3 20 0 InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1 MKAVSGZPSXLJKL-QMMMGPOBSA-N Oc1cc(C)c2c(c1)C(=O)C(=O)C1=C2O[C@H](C1(C)C)C NPC119550 C29H44O8 520.30 0.4121 3.77 5.328 8 2 111.52 20 3 37 2 InChI=1S/C29H44O8/c1-8-10-11-12-23(31)36-20-15-21-26(34-7)37-27(35-19(5)30)29(21)22(16-20)28(6,14-13-17(3)9-2)18(4)24(32)25(29)33/h9,13,15,18,20,22,24-27,32-33H,2,8,10-12,14,16H2,1,3-7H3/b17-13-/t18-,20+,22+,24-,25+,26+,27-,28-,29-/m1/s1 DFOVJJUJVJRZRW-GYNHMMAVSA-N CCCCCC(=O)O[C@H]1C=C2[C@@H](OC)O[C@H]([C@]32[C@@H](C1)[C@](C)(C/C=C(C=C)/C)[C@@H]([C@H]([C@@H]3O)O)C)OC(=O)C NPC11956 C24H32O7 432.21 1.8238 3.33 2.395 7 1 99.13 13 3 31 0 InChI=1S/C24H32O7/c1-14-8-7-9-18-22(4,11-10-17-12-19(27)29-13-17)24(6,28)21(31-16(3)26)20(23(14,18)5)30-15(2)25/h8,10-12,18,20-21,28H,7,9,13H2,1-6H3/b11-10+/t18-,20+,21+,22-,23+,24+/m1/s1 VQWPROISONEVNZ-GIOJCLGXSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C NPC119562 C30H48O4 472.36 2.3737 4.32 6.708 4 3 77.76 15 4 34 1 InChI=1S/C30H48O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h9,13,20-21,23-24,31,34H,8,10-12,14-18H2,1-7H3,(H,32,33)/b19-9+/t20-,21+,23+,24+,27+,28-,29+,30-/m1/s1 GBEVCPIJOYQRAL-HEGPDJCKSA-N C/C(=CCC[C@H]([C@]1(C)CC[C@@]2(C1=CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C)/C(=O)O NPC119569 C19H19N3O2 322.16 -4.1732 3 1.518 2 3 55.71 6 4 24 0 InChI=1S/C19H19N3O2/c1-22-9-7-13-11-21-18-17(13)16(22)10-15(19(18)24)20-8-6-12-2-4-14(23)5-3-12/h2-5,10-11H,6-9H2,1H3,(H2,20,21,23,24)/p+1 HSEARKUCRKWKOC-UHFFFAOYSA-O Oc1ccc(cc1)CC[N-]C1=CC2=C3C(=[NH+]C=C3CC[N+]2C)C1=O NPC119579 C16H11NO3 265.07 -0.5937 2.78 3.447 2 2 62.05 4 4 20 0 InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19) ZEKAIRFOYPDZNC-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3N=C2O NPC119583 C56H96O24 1152.63 -8.8913 4.98 5.416 24 8 333.04 36 6 80 4 InChI=1S/C56H96O24/c1-11-14-20-23-33-24-21-18-16-15-17-19-22-25-34(57)74-47-42(65)44(31(9)71-55(47)79-46-38(61)36(59)29(7)69-54(46)73-33)77-56-49(76-51(67)27(5)13-3)48(80-52-40(63)37(60)35(58)28(6)68-52)45(32(10)72-56)78-53-41(64)39(62)43(30(8)70-53)75-50(66)26(4)12-2/h26-33,35-49,52-56,58-65H,11-25H2,1-10H3/t26-,27-,28-,29+,30-,31-,32-,33-,35-,36-,37+,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,52-,53-,54-,55-,56-/m0/s1 GYBGSCDMWAFIBP-UGXGVDMZSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)O[C@@H](C)[C@@H]([C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)[C@H](CC)C NPC119589 C19H16O8 372.08 -2.5213 2.67 -0.582 4 3 114.68 6 5 27 0 InChI=1S/C19H16O8/c1-24-10-4-2-3-8-14(22)12-9(21)5-11-13(16(12)27-15(8)10)17-18(26-11)19(23,6-20)7-25-17/h2-5,17-18,20-21,23H,6-7H2,1H3/t17-,18+,19+/m0/s1 CVWDBIOBFVCYRC-IPMKNSEASA-N OC[C@@]1(O)CO[C@@H]2[C@H]1Oc1c2c2oc3c(OC)cccc3c(=O)c2c(c1)O NPC119592 C64H104O30 1352.66 -7.5784 5.2 0.392 30 17 471.74 41 11 94 3 InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1 PLQZZVHULIUSEV-FXDKWXKUSA-N 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 NPC119601 C30H44O6 500.31 1.2456 4.1 3.892 6 2 100.9 15 4 36 0 InChI=1S/C30H44O6/c1-16(18(3)27(34)36-7)8-9-17(2)19-10-11-20-25-21(31)14-23-28(4,13-12-24(33)30(23,6)35)26(25)22(32)15-29(19,20)5/h17-21,23,31,35H,1,8-15H2,2-7H3/t17-,18-,19-,20+,21+,23-,28+,29-,30-/m1/s1 HQWYIQDEBGBHLM-YFOTXEKSSA-N COC(=O)[C@@H](C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)[C@]2(C)O)C)C NPC119628 C46H74O17 898.49 -3.4114 4.65 2.453 17 9 263.75 23 9 63 2 InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1 JFAKXPCWZPQXLP-KASLOCEDSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC119631 C16H14O2 238.10 0.2816 3 7.133 2 0 26.3 5 2 18 1 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 NPC119633 C26H43NO5 449.31 -0.1767 3.66 5.422 6 4 110.35 13 4 32 1 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=NCC(=O)O)O)C)C)O)C NPC119640 C19H20O6 344.13 0.6323 2.89 2.778 4 0 74.36 7 4 25 0 InChI=1S/C19H20O6/c1-10-19(4,24-10)17(21)23-15-8-12-7-11-5-6-16(20)22-13(11)9-14(12)25-18(15,2)3/h5-7,9-10,15H,8H2,1-4H3/t10-,15+,19-/m1/s1 VYFAOJIJWKADAF-RSXSOOJNSA-N C[C@H]1O[C@@]1(C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C NPC119649 C25H29NO4 407.21 -0.2025 3.66 3.811 1 2 62.16 11 4 30 0 InChI=1S/C25H29NO4/c1-13-9-17-16(7-8-21(29-5)25(17)19(27)10-13)24-18-11-14(2)26(4)15(3)23(18)22(30-6)12-20(24)28/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15-/m1/s1 TYMIXIDLUMXISB-HUUCEWRRSA-N COc1cc(O)c(c2c1[C@@H](C)N(C)[C@@H](C2)C)c1ccc(c2c1cc(C)cc2O)OC NPC119652 C32H44N6O6 608.33 -4.2436 3.66 4.356 11 8 208.08 21 4 44 3 InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24-,25-,26-,27-,28+/m1/s1 HYPWKJJQJSEUDS-XGISLDBZSA-N O[C@@H]1CC[C@H]2[C@@H](C1)N([C@H](C2)C(=NCCCCNC(=N)N)O)C(=O)[C@H](N=C([C@H](Cc1ccc(cc1)O)O)O)Cc1ccccc1 NPC119655 C22H31NO 325.24 3.6315 3.66 7.557 2 1 32.59 14 0 24 1 InChI=1S/C22H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h6-7,10-13,16-19,21H,4-5,14-15,20H2,1-3H3,(H,23,24)/b7-6-,11-10-,13-12+,17-16+,19-18+ UZBWCKBPXRODJT-UFDOCAHHSA-N CCC/C=CC#C/C=CC=CCC/C=C/C=C/C(=NCC(C)C)O NPC119660 C18H18O6 330.11 -0.9787 2.78 2.395 1 2 85.22 11 2 24 0 InChI=1S/C18H18O6/c1-22-15-10-14(21)16(18(24-3)17(15)23-2)13(20)9-6-11-4-7-12(19)8-5-11/h4-10,19,21H,1-3H3/b9-6+ MZHFFPDKHDLFKQ-RMKNXTFCSA-N COc1c(C(=O)/C=C/c2ccc(cc2)O)c(O)cc(c1OC)OC NPC119663 C19H20O6 344.13 -0.5702 2.89 2.703 1 1 74.22 12 2 25 0 InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+ LYUYMCWIWGASRX-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cccc(c1OC)OC NPC119669 C12H15NO3 221.11 -0.3689 2.34 0.914 2 0 38.77 5 2 16 0 InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3 BDIZBBGNYDRCCA-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN(C2=O)C NPC119677 C14H16N2 212.13 -1.6006 2.78 4.548 2 2 52.04 5 2 16 0 InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m1/s1 PONXTPCRRASWKW-ZIAGYGMSSA-N N[C@@H]([C@@H](c1ccccc1)N)c1ccccc1 NPC119700 C28H39NO3 437.29 -0.3538 4.1 5.879 4 3 65.48 8 6 32 1 InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 SVYIMXYKHRBHSG-KYYKPQATSA-N O[C@@H]1C[C@H](O[C@@H]2[C@]1(C)[C@@H]1CC[C@@H]3[C@]([C@]1(CC2)C)(C)c1[nH]c2c(c1C3)cccc2)C(O)(C)C NPC119722 C22H26N2O4 382.19 -0.363 3.22 1.822 4 2 71.03 8 5 28 0 InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1 QRYQVCQRVMGDEO-FKBYEOEOSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cc(c(c3)OC)O NPC11974 C24H34O9 466.22 -1.3735 3.11 1.435 9 2 128.59 13 4 33 0 InChI=1S/C24H34O9/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,25,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1 ROPQJIBJNYFSAT-ILXDFJSXSA-N OC[C@@]1(O)CC[C@@H]2[C@H]3[C@@]1(COC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]3(C)C[C@@H](O2)C1=CC(=O)OC1)C NPC119740 C11H12O5 224.07 -1.0976 2.12 -0.54 5 2 83.83 3 2 16 0 InChI=1S/C11H12O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-5,8-9,13-14H,2H2,1H3/t5-,8+,9+,11-/m1/s1 MWZYYACVPIJBPD-SIWOTSRUSA-N C=C1OC(=O)[C@@]2([C@H]1O)[C@H](C)C=CC(=O)[C@@H]2O NPC119767 C22H14O7 390.07 -1.988 3.11 2.174 4 3 121.13 7 4 29 0 InChI=1S/C22H14O7/c23-13-6-4-12(5-7-13)22(28)29-10-11-8-15-19(17(25)9-11)21(27)18-14(20(15)26)2-1-3-16(18)24/h1-9,23-25H,10H2 JNAZKJLAUIOKDJ-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 NPC119773 C28H30O14 590.16 -3.1316 3 0.43 13 5 207.74 16 5 42 1 InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20-,21-,22+,23-,26+,27+,28-/m1/s1 BDUPWFOFVQZENO-HRCCQKLCSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](c1ccc(cc1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC119794 C44H71NO13 821.49 -1.0875 4.76 6.671 14 8 228.19 24 7 58 3 InChI=1S/C44H71NO13/c1-22(47)45-30-33(50)32(49)26(21-55-37-35(52)34(51)31(48)25(20-46)56-37)57-36(30)58-29-12-13-41(6)27(40(29,4)5)11-14-43(8)28(41)10-9-23-24-19-39(2,3)15-17-44(24,38(53)54)18-16-42(23,43)7/h9,24-37,46,48-52H,10-21H2,1-8H3,(H,45,47)(H,53,54)/t24-,25-,26-,27+,28-,29+,30-,31-,32-,33-,34+,35-,36+,37-,41+,42-,43-,44+/m1/s1 DGJYXRGKFXEUEM-QTYUJLANSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@@H]4CC(C)(C)CC3)C(=O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)N=C(O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC119818 C22H23NO7 413.15 -0.2673 3 2.133 3 0 75.69 8 5 30 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 COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 NPC119838 C10H12O4 196.07 -0.5011 2.12 -0.117 4 0 52.6 2 3 14 0 InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10- DHZBEENLJMYSHQ-XCVPVQRUSA-N O=C1OC(=O)[C@@]2([C@@]1(C)[C@H]1CC[C@@H]2O1)C NPC119855 C25H36O6 432.25 -0.4197 3.55 3.395 6 2 93.06 8 5 31 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 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)OC(=O)C)C)C NPC119860 C15H16O3 244.11 -1.5441 2.78 3.578 0 3 60.69 7 2 18 0 InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2 OKSKNGMIUSMMMM-UHFFFAOYSA-N Oc1ccc(cc1)CCCc1ccc(cc1O)O NPC119910 C23H22O9 442.13 -1.53 3 1.48 4 1 109.75 9 5 32 0 InChI=1S/C23H22O9/c1-10(24)32-22-17(27-2)4-11(5-18(22)28-3)19-12-6-15-16(31-9-30-15)7-13(12)21(25)14-8-29-23(26)20(14)19/h4-7,14,19-21,25H,8-9H2,1-3H3/t14-,19+,20-,21-/m0/s1 FPGSRCHTAOFUND-MGNXDGSBSA-N COc1cc(cc(c1OC(=O)C)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O NPC119914 CHBr2Cl 205.81 2.0248 1.24 2.75 0 0 0 3 0 4 0 InChI=1S/CHBr2Cl/c2-1(3)4/h1H GATVIKZLVQHOMN-UHFFFAOYSA-N ClC(Br)Br NPC119922 C34H56O11 640.38 -1.9453 3.99 5.379 11 2 154.89 26 3 45 3 InChI=1S/C34H56O11/c1-10-13-23(36)43-22-16-17-33(8,45-25(38)15-12-3)30-27-26(19(4)5)29(44-24(37)14-11-2)31(41-20(6)35)34(9,40)28(27)21(42-30)18-32(22,7)39/h19,21-22,26-31,39-40H,10-18H2,1-9H3/t21-,22+,26-,27-,28-,29+,30-,31-,32+,33-,34+/m1/s1 VHXIMQMYFMEVSV-GOLZJSJYSA-N CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2[C@H]3O[C@@H]([C@H]2[C@]([C@@H]1OC(=O)C)(C)O)C[C@]([C@H](CC[C@@]3(C)OC(=O)CCC)OC(=O)CCC)(C)O NPC119929 C13H10O5 246.05 -1.0519 2.34 1.049 2 2 75.99 4 3 18 0 InChI=1S/C13H10O5/c1-17-8-3-6-2-7-5-18-13(16)11(7)12(15)10(6)9(14)4-8/h2-4,14-15H,5H2,1H3 HOHPIALGJUPOAZ-UHFFFAOYSA-N COc1cc(O)c2c(c1)cc1c(c2O)C(=O)OC1 NPC119949 C11H12O3 192.08 0.6742 2.34 2.486 0 0 27.69 4 2 14 0 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 BNWJOHGLIBDBOB-UHFFFAOYSA-N C=CCc1cc(OC)c2c(c1)OCO2 NPC119985 C18H18O6 330.11 -1.0707 2.78 1.668 4 0 71.06 7 3 24 0 InChI=1S/C18H18O6/c1-21-12-5-4-10-6-11(9-24-15(10)7-12)13-8-14(19)17(22-2)18(23-3)16(13)20/h4-5,7-8,11H,6,9H2,1-3H3/t11-/m0/s1 TZBSMGPSVYYXHQ-NSHDSACASA-N COc1ccc2c(c1)OC[C@H](C2)C1=CC(=O)C(=C(C1=O)OC)OC NPC120009 C27H42O5 446.30 2.446 3.88 5.172 5 1 64.99 14 4 32 1 InChI=1S/C27H42O5/c1-7-30-24-26(5)14-8-13-25(4)21(27(6,29)16-20(32-24)23(25)26)12-10-17(2)9-11-19-18(3)15-22(28)31-19/h9,15,19-21,23-24,29H,7-8,10-14,16H2,1-6H3/b17-9+/t19-,20+,21-,23-,24+,25-,26-,27-/m1/s1 DKAONKMYHABJMA-XDQACURWSA-N CCO[C@H]1O[C@@H]2[C@H]3[C@@]1(C)CCC[C@]3(C)[C@H]([C@](C2)(C)O)CC/C(=C/C[C@H]1OC(=O)C=C1C)/C NPC120012 C24H30O12 510.17 -3.443 2.78 0.143 11 5 173.6 15 5 36 1 InChI=1S/C24H30O12/c1-21-9-23(30)14-7-24(21,34-19-17(28)16(27)15(26)13(8-25)33-19)22(14,20(35-21)36-23)10-32-18(29)11-3-5-12(31-2)6-4-11/h3-6,13-17,19-20,25-28,30H,7-10H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1 DRTKDQCMAUJQEZ-KTBSYUCQSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)OC)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC120021 C18H28O11 420.16 -3.1679 2.23 -0.821 11 4 153.37 13 3 29 1 InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11+,12+,13+,14-,15+,17-,18-/m0/s1 IZODPOCIKVLNIL-ZMBMZZJNSA-N CO[C@@H]1O[C@@H](C)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC NPC12006 C25H32O12 524.19 -3.7048 2.89 1.308 10 7 203.44 17 3 37 1 InChI=1S/C25H32O12/c26-11-18-21(32)22(33)23(34)24(37-18)35-8-7-25(13-27)6-5-15(10-19(25)30)12-36-20(31)4-2-14-1-3-16(28)17(29)9-14/h1-4,7-9,13,15,18-19,21-24,26,28-30,32-34H,5-6,10-12H2/b4-2+,8-7-/t15-,18+,19-,21+,22-,23+,24+,25+/m0/s1 XRPQSBLZOWCYLI-ZUTDVGCPSA-N OC[C@H]1O[C@@H](O/C=C[C@@]2(C=O)CC[C@@H](C[C@@H]2O)COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC120066 C8H6O3 150.03 -0.4951 2.01 1.486 1 0 35.53 1 2 11 0 InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 SATCULPHIDQDRE-UHFFFAOYSA-N O=Cc1ccc2c(c1)OCO2 NPC120070 C14H13N7O 295.12 -1.0029 2.12 3.011 8 3 109.85 5 3 22 0 InChI=1S/C14H13N7O/c1-9(22)20-21-8-18-12-11(13(21)15)16-7-17-14(12)19-10-5-3-2-4-6-10/h2-8,15H,1H3,(H,20,22)(H,16,17,19) HFACOYCLWQOGRW-UHFFFAOYSA-N CC(=Nn1cnc2c(c1=N)ncnc2Nc1ccccc1)O NPC120075 C10H15NO2 181.11 -0.5863 2.23 1.179 1 1 44.48 7 1 13 0 InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3 ANOUKFYBOAKOIR-UHFFFAOYSA-N NCCc1ccc(c(c1)OC)OC NPC120097 C12H27O4P 266.16 -1.638 2.23 3.36 4 0 54.57 15 0 17 1 InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 STCOOQWBFONSKY-UHFFFAOYSA-N CCCCOP(=O)(OCCCC)OCCCC NPC120098 C29H48O 412.37 2.0443 4.54 10.842 1 1 20.23 8 5 30 1 InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-,29-/m1/s1 PGJJEFIRPZZQMS-CJKXXWDTSA-N C[C@@H]1CC[C@H]2[C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O NPC120099 C22H22O12 478.11 -4.4836 2.56 -0.264 7 7 195.6 13 4 34 1 InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 JXASPPWQHFOWPL-LFXZADKFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC120102 C36H28O12 652.16 -2.4969 4.1 2.647 2 8 214.44 12 8 48 1 InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1 KAPVRSRPLHVWCH-JNFGOLMQSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2c(c(c1O)O)[C@@H]([C@@H]1[C@H]2C=C(C)CC1(C)C)c1cc(O)c(c2c1c(=O)c1c(o2)cc(cc1O)O)O NPC120105 C18H14O5 310.08 -0.4307 2.89 2.014 1 2 75.99 4 4 23 0 InChI=1S/C18H14O5/c1-18(2)6-5-10-14(23-18)8-12(20)15-16(21)11-7-9(19)3-4-13(11)22-17(10)15/h3-8,19-20H,1-2H3 TZPXKEYIVMJZOB-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C NPC120114 C22H24Br2N4O6S3 693.92 1.6894 2.23 4.473 4 6 246.72 22 2 37 2 InChI=1S/C22H24Br2N4O6S3/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-37-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+ NQBPNNBFMBJPLW-XUIWWLCJSA-N O/N=C(/C(=NCCSSSCCN=C(/C(=N/O)/Cc1ccc(c(c1)Br)O)O)O)Cc1ccc(c(c1)Br)O NPC120123 C42H72O13 784.50 -0.9589 4.65 5.318 13 9 218.99 27 6 55 3 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 RWXIFXNRCLMQCD-JBVRGBGGSA-N 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@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC12013 C33H40O19 740.22 -6.9256 3 -1.488 15 11 304.21 21 6 52 2 InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1 WRXVPTMENPZUIZ-MOVIZTNPSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O NPC120158 C25H40O5 420.29 2.9107 3.66 5.449 5 0 61.83 13 3 30 1 InChI=1S/C25H40O5/c1-16-18(25(6)12-8-11-23(3,4)21(25)15-19(16)26)9-13-24(5)14-10-20(29-30-24)17(2)22(27)28-7/h17,20-21H,8-15H2,1-7H3/t17-,20-,21-,24-,25+/m0/s1 PDWDODCLXVJGRQ-DAVJFCAASA-N COC(=O)[C@H]([C@@H]1CC[C@](OO1)(C)CCC1=C(C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C)C NPC12016 C35H44O9 608.30 1.324 4.32 6.509 9 1 125.43 18 4 44 1 InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)29(19)31(40)25-18-27(41-21(3)36)20(2)30(34(25,6)7)32(42-22(4)37)33(35)43-23(5)38/h9-15,25-27,29,31-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,29-,31+,32+,33-,35+/m0/s1 NQINDQGQJLIYFL-PBRGCZQGSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)OC(=O)/C=C/c1ccccc1)O NPC120163 C17H14O6 314.08 -1.5278 2.67 1.642 1 2 85.22 7 3 23 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 COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O NPC120167 C26H46N2O 402.36 0.5736 3.99 7.319 3 0 23.55 11 4 29 1 InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20-,21-,22+,23-,24-,25-,26+/m0/s1 VPOYXIYUORUTSW-VCJWWASDSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C)C)C(=O)C NPC120171 C18H18O7 346.11 -2.4408 2.67 0.073 6 2 113.43 7 4 25 0 InChI=1S/C18H18O7/c1-2-4-12-18-16(23)14-10(5-3-6-11(14)19)15(22)17(18,25-18)8-9(24-12)7-13(20)21/h3,5-6,9,12,19H,2,4,7-8H2,1H3,(H,20,21)/t9-,12-,17-,18+/m1/s1 RJPAAOHQLUUTRQ-KSVPUCKHSA-N CCC[C@H]1O[C@H](CC(=O)O)C[C@@]23[C@@]1(O2)C(=O)c1c(O)cccc1C3=O NPC120172 C28H22O6 454.14 -2.4926 3.88 4.781 0 6 121.38 9 5 34 1 InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1 BIQMSWPBPAKGSE-PBSLAQMISA-N Oc1ccc(cc1)/C=C1/c2cc(O)cc(c2[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O NPC120203 C16H19NOS 273.12 0.4117 2.89 3.723 2 0 48.55 5 2 19 0 InChI=1S/C16H19NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-5,8-11,14H,3,6-7,12-13H2/b2-1+,9-4+,11-5+ IOXFTHWVGPAEOG-DEVQJBAHSA-N O=C(N1CCCCC1)/C=C/C=C/C=C/c1cccs1 NPC120217 C14H17NO6 295.11 -2.3296 2.23 0.897 7 4 123.17 8 2 21 0 InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 ZKSZEJFBGODIJW-GMDXDWKASA-N OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O NPC12022 C19H30O4 322.21 -2.8313 3.11 4.025 2 2 66.76 16 1 23 1 InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1 BCIWKKMTBRYQJU-INIZCTEOSA-N CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O NPC120220 C20H16O6 352.09 -0.7138 3 2.513 2 2 89.13 5 5 26 0 InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3/t16-/m0/s1 PUGPPUXRVZRDGR-INIZCTEOSA-N Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)O[C@@H](C1)C(O)(C)C NPC120225 C18H18O4 298.12 0.0251 3 5.24 2 1 55.76 9 2 22 1 InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+ CZQNYPBIOHVQQN-CSKARUKUSA-N COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O NPC120239 C32H36N2O9 592.24 -0.371 3.77 2.324 7 1 114.02 16 7 43 0 InChI=1S/C32H36N2O9/c1-7-17-15-34-25-13-20(17)30(29(36)41-6,16-42-28(35)18-10-23(38-3)27(40-5)24(11-18)39-4)31-14-26(34)43-32(25,31)33-22-9-8-19(37-2)12-21(22)31/h7-12,20,25-26,33H,13-16H2,1-6H3/b17-7-/t20-,25-,26-,30-,31-,32-/m0/s1 JIBNKPQBEIZZCU-DYWXBFQLSA-N COc1ccc2c(c1)[C@@]13C[C@@H]4O[C@@]3(N2)[C@H]2N4C/C(=C/C)/[C@@H]([C@@]1(COC(=O)c1cc(OC)c(c(c1)OC)OC)C(=O)OC)C2 NPC120251 C24H19NO5 401.13 -2.0162 3.44 3.263 3 3 98.07 8 4 30 0 InChI=1S/C24H19NO5/c26-18-7-1-15(2-8-18)13-22(29)25-14-21(16-3-9-19(27)10-4-16)23(24(25)30)17-5-11-20(28)12-6-17/h1-12,26-28H,13-14H2 DNEWORVDDXZWKZ-UHFFFAOYSA-N Oc1ccc(cc1)CC(=O)N1CC(=C(C1=O)c1ccc(cc1)O)c1ccc(cc1)O NPC120280 C17H18O5 302.12 -1.9068 2.78 2.135 2 5 101.15 10 2 22 0 InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1 UWWISKPOVFKUES-SITIDLGXSA-N OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O)O NPC120299 C41H60O9 696.42 2.9005 4.98 6.316 9 3 131.75 20 3 50 2 InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9+,17-10+,20-12+,29-23-/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m1/s1 XYYABYHBQHRGAT-ZUFIHRSYSA-N OC[C@@]1(C)[C@H](C/C=CC[C@H](C(=O)OCC(=C)CCC(C)C)O)O[C@H]2C[C@H]1OC(=O)/C=C/C=C/C[C@H]1C[C@@H]([C@H]([C@@H](/C=C(C=CC/C=C/2)/C)O1)C)O NPC1203 C27H21Cl2N3O7 569.08 -1.4145 3.11 1.853 10 5 149.53 10 7 39 0 InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1 QEHOIJJIZXRMAN-QZQSLCQPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC)O)O)n1c2c(Cl)cccc2c2c1c1[nH]c3c(c1c1c2C(=O)N=C1O)cccc3Cl NPC120321 C25H38O5 418.27 1.6166 3.66 3.854 5 2 83.83 13 3 30 0 InChI=1S/C25H38O5/c1-16(7-9-19-17(2)13-21(28)30-19)8-10-20-24(4)12-6-11-23(3,15-26)22(24)18(27)14-25(20,5)29/h7,13,15,18-20,22,27,29H,6,8-12,14H2,1-5H3/b16-7+/t18-,19+,20+,22-,23-,24+,25+/m0/s1 BILUXNZIXILZTL-FTZSKZMTSA-N O=C[C@]1(C)CCC[C@]2([C@H]1[C@@H](O)C[C@@]([C@@H]2CC/C(=C/C[C@H]1OC(=O)C=C1C)/C)(C)O)C NPC120335 C56H94N6O13 1058.69 -5.0445 5.53 4.775 19 1 213.15 26 3 75 1 InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28+,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49-/m0/s1 VXNKUFHPWIHJDR-CCOKTPOLSA-N COC[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)O[C@H](CC)CCC[C@@H](O)[C@H](C(=O)O[C@@H]([C@H](C/C=C(/C(=CC(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)[C@H](CC)C)C)/OC)C)C)C)C NPC12035 C27H46N2 398.37 0.1109 4.21 7.212 2 2 38.05 7 5 29 1 InChI=1S/C27H46N2/c1-17-5-10-25(29-16-17)18(2)22-8-9-23-21-7-6-19-15-20(28)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,29H,5,7-16,28H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 DHMOPSVHROLSFF-OWJFKGPJSA-N C[C@H]1CC[C@@H](NC1)[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)N)C NPC120351 C30H38O4 462.28 3.6644 4.32 6.849 4 0 52.6 8 5 34 1 InChI=1S/C30H38O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-10,12,17,19,22-23,25H,11,13-16H2,1-6H3/t19-,22+,23+,25-,29+,30-/m0/s1 MDQSFHBMUTXNSK-WJDWYOEMSA-N O=C1C=CC2=CC3=C(C=C[C@H]2C(O1)(C)C)[C@]1([C@@](CC3)(C)[C@H](CC1)[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C NPC120390 C42H66O16 826.44 -3.642 4.32 1.6 16 7 232.52 21 8 58 2 InChI=1S/C42H66O16/c1-19-35(57-39-34(49)37(51-5)36(20(2)54-39)58-38-33(48)32(47)31(46)28(17-43)56-38)27(44)16-30(53-19)55-23-8-11-40(3)22(15-23)6-7-26-25(40)9-12-41(4)24(10-13-42(26,41)50)21-14-29(45)52-18-21/h14,19-20,22-28,30-39,43-44,46-50H,6-13,15-18H2,1-5H3/t19-,20-,22-,23+,24-,25+,26-,27+,28-,30+,31-,32+,33-,34-,35-,36+,37-,38+,39+,40+,41-,42+/m1/s1 WJHPUABOKULIAF-NJEWETTNSA-N CO[C@@H]1[C@@H](O)[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)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 NPC120393 C25H32O2 364.24 1.9316 3.99 9.33 2 1 37.3 11 3 27 1 InChI=1S/C25H32O2/c1-6-20-15-17(3)21-18(4)16-25(7-2,24(5,22(20)21)23(26)27)14-13-19-11-9-8-10-12-19/h8-17,21-22H,6-7H2,1-5H3,(H,26,27)/b14-13+/t17-,21-,22+,24+,25+/m1/s1 DGVIYEMUVWSVTP-OXAAXFJDSA-N CCC1=C[C@H]([C@H]2[C@H]1[C@@](C)(C(=O)O)[C@@](C=C2C)(CC)/C=C/c1ccccc1)C NPC120395 C18H24O6 336.16 -0.8795 2.78 -0.121 6 2 100.9 5 2 24 0 InChI=1S/C18H24O6/c1-17(2)12-6-11(19)18(7-24-12)10-4-3-8(16(22)23)5-9(10)13(20)14(21)15(17)18/h8-10,12,14-15,21H,3-7H2,1-2H3,(H,22,23)/t8-,9-,10-,12-,14-,15-,18-/m1/s1 XLWLLHXGWCWQSW-BUFZCUASSA-N O=C1[C@@H]2C[C@@H](CC[C@H]2[C@]23[C@H]([C@@H]1O)C(C)(C)[C@H](OC2)CC3=O)C(=O)O NPC120398 C39H70O7 650.51 -8.3122 4.98 12.625 7 2 102.29 35 2 46 2 InChI=1S/C39H70O7/c1-4-5-6-7-8-9-14-17-20-23-26-35(42)36-27-28-37(46-36)38(45-32(3)40)30-34(41)25-22-19-16-13-11-10-12-15-18-21-24-33-29-31(2)44-39(33)43/h29,31,34-38,41-42H,4-28,30H2,1-3H3/t31-,34+,35-,36+,37+,38+/m0/s1 FPQIHOHGIGXPEO-AZSLXLSQSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H](OC(=O)C)C[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC12040 C18H32O12 440.19 -4.669 2.12 -0.963 12 7 195.6 18 2 30 2 InChI=1S/C18H32O12/c1-2-3-4-5-10(20)30-18-16(26)14(24)12(22)9(29-18)7-27-17-15(25)13(23)11(21)8(6-19)28-17/h8-9,11-19,21-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1 HSEIACQHFYAWOA-NDYKIFPOSA-N CCCCCC(=O)O[C@@H]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 NPC120420 C43H69NO12 791.48 -1.6547 4.76 3.106 13 3 178.36 18 4 56 1 InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 ZDQSOHOQTUFQEM-NURRSENYSA-N CC[C@@H]1/C=C(C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2 NPC120426 C20H18O8 386.10 -1.1516 2.78 1.186 2 2 103.68 8 4 28 0 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 OCBGWPJNUZMLCA-NVXWUHKLSA-N OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 NPC120441 C9H10 118.08 1.1539 2.45 5.016 0 0 0 2 1 9 1 InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3 XYLMUPLGERFSHI-UHFFFAOYSA-N CC(=C)c1ccccc1 NPC120446 C15H22O5 282.15 0.3819 2.56 0.457 5 3 86.99 9 2 20 0 InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 XIVFQYWMMJWUCD-VSTJRZLJSA-N OC(=O)/C=C(C=C[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O)/C NPC12046 C25H38O4 402.28 1.1189 3.77 7.029 4 2 66.76 7 5 29 1 InChI=1S/C25H38O4/c1-22(2)10-6-11-23(3)15(22)9-12-24(4)16-8-7-14-19(21(28)29-20(14)27)25(16,5)18(26)13-17(23)24/h7,15-19,21,26,28H,6,8-13H2,1-5H3/t15-,16-,17+,18+,19+,21+,23-,24-,25+/m0/s1 ATVQOEWPZTUPDT-PNXXKSHTSA-N O[C@@H]1OC(=O)C2=CC[C@@H]3[C@]([C@@H]12)(C)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC120464 C17H14O7 330.07 -1.9881 2.56 0.679 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 HRGUSFBJBOKSML-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O NPC120468 CH2O 30.01 -0.8841 1.46 0.021 1 0 17.07 0 0 2 0 InChI=1S/CH2O/c1-2/h1H2 WSFSSNUMVMOOMR-UHFFFAOYSA-N C=O NPC120488 C15H14O5 274.08 -2.1997 2.56 1.537 2 4 97.99 8 2 20 0 InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)7-14(19)15(20)12-6-5-11(17)8-13(12)18/h1-6,8,14,16-19H,7H2/t14-/m1/s1 SLKHLLNCFGPWAZ-CQSZACIVSA-N Oc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)O)O NPC120513 C15H13NO6 303.07 -0.6122 2.34 0.663 1 0 72.18 6 4 22 0 InChI=1S/C15H13NO6/c1-17-10-7-4-5-20-15(7)16-9-8(10)11(18-2)13-14(12(9)19-3)22-6-21-13/h4-5H,6H2,1-3H3 COJPQYSBAPMFIW-UHFFFAOYSA-N COc1c2OCOc2c(c2c1nc1occc1c2OC)OC NPC12053 C20H23NO4 342.17 -1.9843 3.11 1.008 0 2 58.92 8 4 25 0 InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 YLRXAIKMLINXQY-ZDUSSCGKSA-O COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 NPC120536 C34H54O8 590.38 -2.216 4.32 6.143 7 4 133.52 25 3 42 2 InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1 BBMULGJBVDDDNI-OWKLGTHSSA-N CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)O)O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC NPC120537 C15H12O6 288.06 -1.4421 2.45 0.689 1 2 85.22 6 3 21 0 InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3 WYOSCUWDVFHQFY-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O NPC120539 C27H42O4 430.31 1.1696 3.99 8.987 4 1 55.76 9 5 31 1 InChI=1S/C27H42O4/c1-16(28)31-23-22-17(15-30-23)18(29)14-21-26(5)12-8-19-24(2,3)10-7-11-25(19,4)20(26)9-13-27(21,22)6/h15,18-23,29H,7-14H2,1-6H3/t18-,19-,20+,21-,22+,23-,25-,26+,27-/m0/s1 FQJRSISTDYPNPR-ARCYHYOLSA-N CC(=O)O[C@@H]1OC=C2[C@H]1[C@@]1(C)CC[C@H]3[C@@]([C@@H]1C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C NPC120545 C14H8O3 224.05 -0.9879 2.67 2.689 2 1 54.37 1 3 17 0 InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H GCDBEYOJCZLKMC-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 NPC120593 C23H22O7 410.14 -0.4116 3.22 1.588 1 1 83.45 7 5 30 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 NPC120599 C19H27NO7 381.18 -1.0166 2.67 0.08 8 1 105.67 5 3 27 0 InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5- CZQLULNMKQAIQL-ACAGNQJTSA-N CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C NPC120621 C20H20O14 484.09 -4.5368 2.12 -1.34 8 9 243.9 16 3 34 1 InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17+,20-/m1/s1 LRSHPKZSGRNHIX-MAECAPAWSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O NPC120633 C42H32O9 680.20 -4.2826 5.09 6.19 0 8 171.07 12 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32-40(41(39)50)35(22-13-26(46)15-27(47)14-22)42(51-32)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,42-50H/t33-,34+,35+,37+,38+,42-/m1/s1 OCYSKJMKPXUCTA-KNBYKECDSA-N Oc1ccc(cc1)[C@@H]1c2c(O)c3c(cc2[C@@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)O[C@@H]([C@H]3c1cc(O)cc(c1)O)c1ccc(cc1)O NPC120638 C22H30O3 342.22 2.493 3.55 4.146 1 2 49.69 13 2 25 0 InChI=1S/C22H30O3/c1-15(2)19(23)9-8-16(3)7-6-11-22(5)12-10-18-20(24)13-17(4)14-21(18)25-22/h7,10,12-14,19,23-24H,1,6,8-9,11H2,2-5H3/b16-7+/t19?,22-/m1/s1 WZLRGCNVNAHRNP-HKXAYFEUSA-N C/C(=CCC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/CCC(C(=C)C)O NPC120667 C57H83NO19 1085.56 -2.2289 5.53 7.236 20 10 313.41 31 9 77 4 InChI=1S/C57H83NO19/c1-28(59)58-41-45(67)44(66)34(27-73-50-47(43(65)33(61)26-72-50)77-49-46(68)42(64)32(60)25-71-49)74-48(41)76-38-19-20-54(6)35(53(38,4)5)18-21-55(7)36(54)16-15-30-31-22-52(2,3)39(75-40(63)17-14-29-12-10-9-11-13-29)24-57(31,51(69)70)37(62)23-56(30,55)8/h9-15,17,31-39,41-50,60-62,64-68H,16,18-27H2,1-8H3,(H,58,59)(H,69,70)/b17-14+/t31-,32-,33-,34+,35-,36+,37+,38-,39-,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,54-,55+,56+,57+/m0/s1 ACXXXCPCILHADS-MWYXWDNYSA-N CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)[C@H](C1)OC(=O)/C=C/c1ccccc1)C(=O)O)O)C)C)O NPC120671 C20H17NO6 367.11 -0.4146 2.89 2.504 3 0 66.46 2 6 27 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 NPC120677 C20H16O8 384.08 -3.0281 2.78 -0.115 6 3 121.28 3 7 28 0 InChI=1S/C20H16O8/c21-9-7-12(22)19-18(28-19,15(9)23)16(24)14-17(25-14)20(19)26-10-5-1-3-8-4-2-6-11(27-20)13(8)10/h1-6,9,14-17,21,23-24H,7H2/t9-,14+,15-,16-,17+,18-,19-/m0/s1 AEHDWPXNIOFWQB-RSLGSOOPSA-N O[C@H]1CC(=O)[C@@]23[C@@]([C@H]1O)(O2)[C@@H](O)[C@@H]1[C@H](C23Oc3cccc4c3c(O2)ccc4)O1 NPC120693 C19H20O3 296.14 -0.329 3.22 4.595 1 2 57.53 9 2 22 0 InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+ PDFRZPRYDQDKCQ-HNQUOIGGSA-N O=C(CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O NPC120699 C15H22N2O 246.17 -0.7479 2.78 1.27 3 0 23.55 0 4 18 0 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12-,13-,15+/m1/s1 AAGFPTSOPGCENQ-BHPKHCPMSA-N O=C1C=CC[C@H]2N1C[C@H]1CCCN3[C@@H]1[C@@H]2CCC3 NPC12070 C25H28O4 392.20 2.6406 3.77 4.856 2 3 77.76 12 3 29 0 InChI=1S/C25H28O4/c1-14(2)6-8-25(9-7-15(3)4)18-12-17-10-16(5)11-19(26)22(17)24(29)23(18)20(27)13-21(25)28/h6-7,10-13,26,28-29H,8-9H2,1-5H3 YMNIXNKCFMKXSJ-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)C(=CC(=O)c2c1cc1cc(C)cc(c1c2O)O)O)C NPC120708 C34H52O7 572.37 2.2761 4.43 6.693 7 3 121.13 20 4 41 1 InChI=1S/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)/t20-,21+,22-,25+,26+,27-,32-,33+,34+/m1/s1 HMOMGSPWDYKCAH-JJPOTAKPSA-N OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2C[C@H](O)[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)[C@@H](C(=O)O)C)C)C)C NPC120719 C10H14O2 166.10 0.6356 2.34 3.305 0 2 40.46 6 1 12 0 InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3 XESZUVZBAMCAEJ-UHFFFAOYSA-N Oc1ccc(cc1O)C(C)(C)C NPC120724 C28H32O6 464.22 1.1702 3.88 0.748 6 1 93.2 6 7 34 0 InChI=1S/C28H32O6/c1-13-15(3)28(34-23(13)31)22(30)14(2)17-8-9-18-16-11-21-26(33-21)10-6-7-20(29)25(26,5)19(16)12-27(28,32)24(17,18)4/h6-7,16,18-19,21,32H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26+,27+,28-/m0/s1 HUXPYRJEVUAXLN-YCEUDUMWSA-N O=C1O[C@@]2(C(=C1C)C)C(=O)C(=C1[C@]3([C@]2(O)C[C@H]2[C@H]([C@@H]3CC1)C[C@@H]1[C@]3([C@]2(C)C(=O)C=CC3)O1)C)C NPC120726 C20H30O4 334.21 1.6864 3.22 2.994 4 0 48.06 5 4 24 0 InChI=1S/C20H30O4/c1-12(2)15-6-7-18(4)8-9-20(24-18)13(3)10-14(22-20)11-19(5)17(23-19)16(15)21/h13-14,17H,6-11H2,1-5H3/t13-,14-,17+,18-,19+,20+/m1/s1 AWKFFPXZWYNPMR-ZGRDIGODSA-N CC(=C1CC[C@]2(C)CC[C@@]3(O2)O[C@@H](C[C@]2([C@H](C1=O)O2)C)C[C@H]3C)C NPC120728 C37H40O13 692.25 -1.5434 4.1 1.829 11 5 198.51 16 6 50 2 InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2/t24-,25-,26+,27+,30-,31+,32+,33-,34+,35+,37+/m0/s1 HMUFZGUGGDDWBV-ITNUQCNVSA-N 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]2[C@@H](CC3=C)OC(=O)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC120774 C30H26O11 562.15 -0.9334 3.55 3.237 3 2 139.21 14 5 41 0 InChI=1S/C30H26O11/c1-35-21-12-16(4-8-19(21)31)5-10-25(33)38-15-24-27(17-6-9-20(32)22(13-17)36-2)41-29-23(37-3)14-18-7-11-26(34)40-28(18)30(29)39-24/h4-14,24,27,31-32H,15H2,1-3H3/b10-5+/t24-,27-/m1/s1 RDPYGDKKJMTRLB-KTRJKXECSA-N COc1cc(/C=C/C(=O)OC[C@H]2Oc3c(O[C@@H]2c2ccc(c(c2)OC)O)c(OC)cc2c3oc(=O)cc2)ccc1O NPC120776 C23H38O4 378.28 0.9495 3.55 8.085 4 1 55.76 18 1 27 2 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25)/b6-5+,8-7+,10-9+/t22-,23+/m1/s1 MIXTVNJOFJIRKQ-UGEDBMCTSA-N CC/C=C/C=C/C=C/CCCCCCCC[C@@]1(C)OO[C@@](C1)(C)CC(=O)O NPC120798 C12H8N2O 196.06 -0.4603 2.45 2.645 2 1 46.01 1 3 15 0 InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H SVRNCBGWUMMBQB-UHFFFAOYSA-N Oc1cccc2c1nc1ccccc1n2 NPC120836 C22H32O4 360.23 -0.2868 3.44 4.571 3 1 59.67 8 4 26 0 InChI=1S/C22H32O4/c1-15(24)26-14-20(2)8-4-9-22(13-23)18(20)7-10-21(3)17-12-25-11-16(17)5-6-19(21)22/h11-12,18-19,23H,4-10,13-14H2,1-3H3/t18-,19-,20+,21-,22+/m0/s1 ZUNPKKNJINJWLQ-BIRZXAFVSA-N OC[C@]12CCC[C@]([C@@H]1CC[C@@]1([C@@H]2CCc2c1coc2)C)(C)COC(=O)C NPC120840 C32H50O4 498.37 2.5089 4.54 9.792 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1 RIXNFYQZWDGQAE-DFHVBEEKSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC120852 C30H34O9 538.22 -1.6732 3.77 3.759 3 4 134.91 21 3 39 1 InChI=1S/C30H34O9/c1-36-27-14-19(4-8-24(27)32)7-11-30(35)39-18-23(13-21-6-10-26(34)29(16-21)38-3)22(17-31)12-20-5-9-25(33)28(15-20)37-2/h4-11,14-16,22-23,31-34H,12-13,17-18H2,1-3H3/b11-7+/t22-,23-/m0/s1 YXLRFCDMMBITIW-ZDRWSHPDSA-N OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O NPC120857 C36H42O9 618.28 -1.7682 4.43 3.436 6 4 150.59 13 6 45 0 InChI=1S/C36H42O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-16,21-24,29,37-40H,2,6,8-10,13-14,17H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/m0/s1 DUHUEQDHHJOBJV-AOIUAGPTSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC120887 C9H15N3O11P2 403.02 -2.6039 0.69 -3.493 14 7 242.28 12 2 25 2 InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ZWIADYZPOWUWEW-XVFCMESISA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=N)nc1O NPC120917 C32H42N8O6S4 762.21 2.8988 3 4.74 14 4 306.4 14 6 50 1 InChI=1S/C32H42N8O6S4/c1-13(2)7-17-31-37-19(9-47-31)25(41)35-22-12-50-49-11-21(29-39-23(15(5)45-29)27(43)33-17)36-26(42)20-10-48-32(38-20)18(8-14(3)4)34-28(44)24-16(6)46-30(22)40-24/h9-10,13-18,21-24H,7-8,11-12H2,1-6H3,(H,33,43)(H,34,44)(H,35,41)(H,36,42)/t15-,16-,17-,18-,21-,22-,23+,24+/m1/s1 FSUFGKVPTHSJKC-OFGHLPPXSA-N CC(C[C@H]1N=C(O)[C@H]2N=C(O[C@@H]2C)[C@H]2CSSC[C@@H](N=C(c3nc1sc3)O)C1=N[C@@H]([C@H](O1)C)C(=N[C@@H](c1nc(C(=N2)O)cs1)CC(C)C)O)C NPC120924 C18H16O5 312.10 -0.8221 2.89 3.069 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3 YHXIOAVHEXKZCQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)OC)OC NPC120926 C15H24 204.19 2.7967 3.11 6.294 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 GAIBLDCXCZKKJE-RXJOXMPGSA-N C/C/1=CCCC(=C)/C=C/[C@@H](CC1)C(C)C NPC120952 C42H54O26 974.29 -8.0448 3.22 -3.582 21 13 398.66 31 7 68 3 InChI=1S/C42H54O26/c1-13-27(48)31(52)35(56)39(61-13)60-12-25-30(51)33(54)37(41(65-25)62-16-7-18(46)26-19(47)9-21(63-22(26)8-16)15-4-5-20(58-3)17(45)6-15)68-42-38(34(55)29(50)24(66-42)11-59-14(2)44)67-40-36(57)32(53)28(49)23(10-43)64-40/h4-9,13,23-25,27-43,45-46,48-57H,10-12H2,1-3H3/t13-,23+,24+,25+,27-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-/m0/s1 BHUVDLGITGTMAI-KOZHEFPZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc(O)c5c(c4)oc(cc5=O)c4ccc(c(c4)O)OC)O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC120968 C30H48O4 472.36 1.5567 4.32 6.967 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1 JTBGJQZJEYVBJZ-FVRJYRSZSA-N O[C@@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O NPC120982 C19H24O5 332.16 -3.3791 3 3.664 1 5 101.15 13 2 24 0 InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2/t15-/m1/s1 KCWHZHZEQUHBCW-OAHLLOKOSA-N O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(c(c1)O)O NPC120994 C28H40O10S 568.23 -0.2442 3.33 1.937 10 3 168.34 12 6 39 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 NPC12100 C16H15N5O4 341.11 -0.5732 2.23 1.287 7 1 101.54 6 4 25 0 InChI=1S/C16H15N5O4/c1-20-7-10(5-9-3-4-11-12(6-9)25-8-24-11)17-15(20)18-13-14(22)21(2)16(23)19-13/h3-4,6-7H,5,8H2,1-2H3,(H,17,18,19,23) DNQGARKMDHLOGM-UHFFFAOYSA-N OC1=NC(=Nc2nc(cn2C)Cc2ccc3c(c2)OCO3)C(=O)N1C NPC121001 C21H24O10 436.14 -3.7547 2.67 0.87 6 7 177.14 14 3 31 1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 GSTCPEBQYSOEHV-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC121018 C4H6O6 150.02 -1.7144 1.24 -2.238 6 4 115.06 7 0 10 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+ FEWJPZIEWOKRBE-XIXRPRMCSA-N O[C@H]([C@@H](C(=O)O)O)C(=O)O NPC12103 C32H54O3 486.41 0.7137 4.65 9.621 3 2 49.69 17 4 35 1 InChI=1S/C32H54O3/c1-8-9-18-35-29-19-25-27-13-12-26(23(5)11-10-22(4)21(2)3)30(27,6)16-15-28(25)31(7)17-14-24(33)20-32(29,31)34/h10-11,19,21-24,26-29,33-34H,8-9,12-18,20H2,1-7H3/b11-10+/t22-,23-,24+,26-,27+,28+,29-,30-,31-,32+/m1/s1 REDLNGNAWVGTOL-KXLAKTEMSA-N CCCCO[C@@H]1C=C2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]1(O)C[C@@H](O)CC2)C)[C@@H](/C=C/[C@H](C(C)C)C)C NPC121034 C16H26O3 266.19 0.4112 2.89 4.569 3 2 49.69 13 0 19 0 InChI=1S/C16H26O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-19-14-16(18)13-17/h3-4,10,12,15-18H,5,7,9,11,13-14H2,1-2H3/b4-3-,12-10-/t16-/m0/s1 MACMPNKFCAKIDK-NMMJBCQNSA-N OC[C@@H](CO/C=CC#C/C=CCCCCC(C)C)O NPC121036 C32H44O5 508.32 4.8971 4.43 6.131 5 0 77.51 17 3 37 1 InChI=1S/C32H44O5/c1-19(2)10-11-24-17-31(14-12-20(3)4)28(35)32(37-29(31)36,15-13-21(5)6)27(34)26-25(22(7)8)23(18-33)16-30(24,26)9/h10,12-13,18,22,24,26H,11,14-17H2,1-9H3/t24-,26+,30+,31+,32-/m0/s1 AEVDRGYEHJFKLT-UXSGCWECSA-N O=CC1=C(C(C)C)[C@H]2[C@@](C1)(C)[C@@H](CC=C(C)C)C[C@@]1(C(=O)[C@@](C2=O)(CC=C(C)C)OC1=O)CC=C(C)C NPC121062 C14H31NO 229.24 -4.0884 2.78 5.124 2 2 46.25 15 0 16 2 InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14-/m0/s1 WMUMHAZHWIUBPN-KBPBESRZSA-N CCCCCCCCCCC[C@@H]([C@@H](N)C)O NPC121069 C34H21NO15S 715.06 -5.0364 3.33 1.076 8 9 289.96 15 7 51 1 InChI=1S/C34H21NO15S/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)23(41)8-16(14)33(27)45)30-15-10-25(50-51(47,48)49)24(42)9-17(15)34(46)28(32(30)35(31)11-26(43)44)13-2-4-19(37)21(39)6-13/h1-10,36-42H,11H2,(H,43,44)(H,47,48,49) NELPKXPHZAGEQB-UHFFFAOYSA-N OC(=O)Cn1c2=C(c3ccc(c(c3)O)O)C(=O)c3c(c2c2c1=C(c1ccc(c(c1)O)O)C(=O)c1c2cc(c(c1)O)O)cc(c(c3)O)OS(=O)(=O)O NPC121072 C28H42O6 474.30 0.4757 3.88 5.873 6 2 85.22 10 5 34 1 InChI=1S/C28H42O6/c1-5-17-7-9-21-20-8-6-18-14-19(10-12-28(18,4)22(20)11-13-27(17,21)3)34-26-24(31)25(33-16(2)29)23(30)15-32-26/h5-6,17,19-26,30-31H,1,7-15H2,2-4H3/t17-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28-/m0/s1 OBQXVTQWJVSZAL-XMEJKLEXSA-N C=C[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)OC(=O)C)O NPC121099 C20H28O5 348.19 -0.739 3.11 2.269 5 3 86.99 8 4 25 0 InChI=1S/C20H28O5/c1-9(2)12-15(22)16(23)14-17-13-11(18(24)25-17)10(21)5-6-19(13,3)7-8-20(12,14)4/h9-10,12,15-16,21-23H,5-8H2,1-4H3/t10-,12-,15+,16-,19-,20+/m0/s1 SCJWRCCFAICMEA-MDPCNXPSSA-N O[C@H]1CC[C@@]2(C3=C1C(=O)OC3=C1[C@H](O)[C@@H]([C@@H]([C@]1(CC2)C)C(C)C)O)C NPC121100 C16H11Cl3O5 387.97 2.7596 2.34 3.437 1 1 64.99 8 3 24 0 InChI=1S/C16H11Cl3O5/c1-5-9-8(4-7(20)10(5)17)23-13-6(2)11(18)14(22-3)12(19)15(13)24-16(9)21/h4,20H,1-3H3 LSRZUHYIVQJJRO-UHFFFAOYSA-N COc1c(Cl)c2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)O NPC121104 C18H24O4 304.17 2.1874 3 3.441 3 2 66.76 13 1 22 0 InChI=1S/C18H24O4/c1-12(2)6-7-13-10-15(17(19)20)11-14(16(13)22-5)8-9-18(3,4)21/h6,8-11,21H,7H2,1-5H3,(H,19,20)/b9-8+ APIWMBUGOVSRBI-CMDGGOBGSA-N COc1c(CC=C(C)C)cc(cc1/C=C/C(O)(C)C)C(=O)O NPC121115 C15H16O4 260.10 -1.3079 2.67 2.354 0 3 69.92 8 2 19 0 InChI=1S/C15H16O4/c1-19-15-11(3-2-4-14(15)18)6-5-10-7-12(16)9-13(17)8-10/h2-4,7-9,16-18H,5-6H2,1H3 FNNQAZPVTHKZOI-UHFFFAOYSA-N COc1c(cccc1O)CCc1cc(O)cc(c1)O NPC121121 C24H40O5 408.29 -0.6596 3.55 5.366 5 4 97.99 11 4 29 1 InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 DKPMWHFRUGMUKF-KWXDGCAGSA-N O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C NPC121158 C22H34O4 362.25 0.5684 3.44 5.233 3 1 59.67 11 3 26 1 InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1 QKHCQFQIJKXMOE-UGFIEOPBSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1 NPC121168 C21H28O3 328.20 2.6108 3.44 5.96 2 1 46.53 11 2 24 1 InChI=1S/C21H28O3/c1-7-15-14(4)19(22)12-18-16(15)8-9-17(13(2)3)21(18,5)11-10-20(23)24-6/h7,12,17,22H,1-2,8-11H2,3-6H3/t17-,21-/m1/s1 CXOXYGZFBDGZJN-DYESRHJHSA-N COC(=O)CC[C@]1(C)[C@H](CCc2c1cc(O)c(c2C=C)C)C(=C)C NPC121200 C22H38O4 366.28 0.1642 3.44 6.628 4 1 55.76 17 1 26 2 InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24)/b12-11+,18-15+/t17-,19-,20-,22-/m0/s1 HGRUNRAUYWALHI-XICUHNIJSA-N CC/C=C/[C@@H](C/C(=C/[C@]1(CC)OO[C@H]([C@H](C1)CC)CC(=O)O)/CC)CC NPC121215 C6H8O2 112.05 -0.1632 1.9 -0.685 2 0 34.14 1 1 8 0 InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3 HXZILEQYFQYQCE-UHFFFAOYSA-N CC1C(=O)CCC1=O NPC121218 C22H32O6 392.22 -0.8571 3.22 0.346 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-10-12-6-14(28-11(2)23)18-21(5)16(26)7-15(25)20(3,4)17(21)13(24)9-22(18,8-12)19(10)27/h12,14-19,25-27H,1,6-9H2,2-5H3/t12-,14+,15+,16+,17-,18+,19-,21-,22+/m1/s1 UEMIAJOZGWYQEB-GRZRUJNUSA-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)C3)(C)C)O)[C@@H](C2=C)O NPC121222 C10H14N5O6P 331.07 -1.9922 1.24 -2.866 11 4 175.65 8 3 22 1 InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 KHWCHTKSEGGWEX-RRKCRQDMSA-N O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cnc2c1ncnc2N NPC12124 C18H22ClNO6 383.11 -1.8986 2.56 -0.413 7 2 94.09 8 4 26 0 InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14-,16+,17+,18+/m0/s1 SBALNGLYQFMKPR-MOSHLBJQSA-N COC1=CC(=O)[C@@]2([C@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1)CC(=O)C(=C3OC)OC NPC121243 C18H24O5 320.16 0.7994 2.89 2.772 2 3 86.99 14 1 23 0 InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-14-9-15(20)18(16(21)10-14)17(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+ HRBQGYXWJRGACU-NTUHNPAUSA-N OCC(=O)c1c(O)cc(cc1O)OC/C=C(/CCC=C(C)C)C NPC121259 C18H28O3 292.20 -3.6903 3.11 6.604 1 2 57.53 14 1 21 2 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(O)cccc1O NPC121268 C45H52O15 832.33 -0.5486 4.76 8.826 15 0 193.33 27 6 60 3 InChI=1S/C45H52O15/c1-10-33(50)56-36-34-37(55-26(3)47)44-24-53-43(9,35(44)31(41(6,7)58-27(4)48)21-22-32(44)54-25(2)46)40(57-38(51)29-17-13-11-14-18-29)45(34,59-28(5)49)23-42(36,8)60-39(52)30-19-15-12-16-20-30/h11-22,31-32,34-37,40H,10,23-24H2,1-9H3/t31-,32+,34+,35-,36+,37+,40+,42+,43+,44+,45+/m0/s1 KAOAKQUGRHFFFM-IPTJDTAJSA-N CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]34CO[C@@]([C@H]([C@]2(C[C@@]1(C)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1)([C@@H]4[C@H](C=C[C@H]3OC(=O)C)C(OC(=O)C)(C)C)C NPC121272 C25H28O4 392.20 -0.6844 3.77 6.997 4 0 52.6 6 5 29 1 InChI=1S/C25H28O4/c1-3-5-14-20-24-16-10-6-9-15-23(24,22(27)28-20)19(11-4-2)25(24)18-13-8-7-12-17(18)21(26)29-25/h7-9,12-15,19H,3-6,10-11,16H2,1-2H3/b20-14- WXOFSAKMVZUYNE-ZHZULCJRSA-N CCC/C=C/1OC(=O)C23C1(CCCC=C2)C1(C3CCC)OC(=O)c2c1cccc2 NPC121275 C27H36N2O4 452.27 -1.3239 3.77 3.552 2 3 74.19 10 5 33 0 InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1 HGQNZTBYUKKJLH-CQOCVSQPSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1NCCc2c1cc(O)c(c2)O)cc(c(c3)OC)OC NPC121290 C28H28O12 556.16 -3.8717 3.22 2.784 7 7 195.6 14 5 40 1 InChI=1S/C28H28O12/c29-12-22-23(33)24(34)25(35)28(40-22)39-20-10-15(30)9-19-16(20)11-21(38-27(36)13-4-2-1-3-5-13)26(37-19)14-6-7-17(31)18(32)8-14/h1-10,21-26,28-35H,11-12H2/t21-,22-,23-,24+,25-,26-,28-/m1/s1 BZAMUAIUOGNDPV-FITCNNEASA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@@H](OC(=O)c2ccccc2)[C@H](O3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC121327 C32H30N4O6 566.22 -1.211 3.88 5.858 10 0 119 13 6 42 1 InChI=1S/C32H30N4O6/c1-15(2)11-19-25-17(7-9-33-19)29(37)27-23(31(39)21(41-5)13-35(25)27)24-28-30(38)18-8-10-34-20(12-16(3)4)26(18)36(28)14-22(42-6)32(24)40/h7-10,13-16H,11-12H2,1-6H3 LYLGSTUCVSNTAR-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2c(c1=O)c1c2C(=O)c3c(n2cc(c1=O)OC)c(ncc3)CC(C)C)CC(C)C NPC121333 C23H22O8 426.13 -1.5385 3.11 0.521 3 2 103.68 8 5 31 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 OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@]3(C(=O)c1cc2)O)cc(c(c4)OC)OC NPC121339 C31H46O6 514.33 0.5821 4.21 3.577 6 1 97.74 16 4 37 0 InChI=1S/C31H46O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,32H,8-17H2,1-7H3/t18-,19-,20+,22+,29+,30-,31+/m1/s1 VTRNTNWDQWDREE-UGUHEFQYSA-N CCCCOC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C NPC121374 C9H13ClO4 220.05 -0.0942 1.9 0.9 4 2 66.76 7 1 14 0 InChI=1S/C9H13ClO4/c1-4(10)8(12)6-3-7(11)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/t4-,5+,7-,8+/m0/s1 RFRJSDLXLVSACH-UGSJSWHKSA-N C[C@@H]([C@H](C1=C[C@H](O)[C@H](OC1=O)C)O)Cl NPC121376 C19H20O7 360.12 -2.1493 2.78 2.571 4 5 119.61 9 3 26 0 InChI=1S/C19H20O7/c20-13-5-3-11(4-6-13)1-2-12-7-14(21)9-15(8-12)26-19-18(24)17(23)16(22)10-25-19/h1-9,16-24H,10H2/b2-1+/t16-,17+,18-,19+/m1/s1 TXSZQJXZPKFHBU-PRWVUHPISA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc(/C=C/c2ccc(cc2)O)cc(c1)O NPC121400 C20H21NO5 355.14 -0.7769 3 1.694 2 1 66.02 4 4 26 0 InChI=1S/C20H21NO5/c1-23-18-8-13-5-6-21-10-15-12(3-4-17-20(15)26-11-25-17)7-16(22)14(13)9-19(18)24-2/h3-4,8-9,21H,5-7,10-11H2,1-2H3 WIILRXFCYJMJTC-UHFFFAOYSA-N COc1cc2C(=O)Cc3ccc4c(c3CNCCc2cc1OC)OCO4 NPC121402 C25H38O4 402.28 0.4622 3.77 4.832 4 2 66.76 7 5 29 0 InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)16(22)8-11-24(3)17-7-6-15-13-29-21(28)20(15)25(17,4)19(27)12-18(23)24/h16-19,26-27H,5-14H2,1-4H3/t16-,17-,18+,19+,22-,23-,24-,25+/m0/s1 BHUWRPVVYSATJU-PWBGEZQRSA-N OC[C@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@H]([C@]2([C@H]1CCC1=C2C(=O)OC1)C)O)C)C NPC121423 C21H30O8 410.19 -0.8693 2.89 0.162 8 4 125.68 9 4 29 0 InChI=1S/C21H30O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h12-18,20,22-25H,1,4-8H2,2-3H3/t12-,13-,14+,15-,16+,17-,18+,20-,21+/m0/s1 IGLQJWTUCUZHTP-BVFXZANDSA-N OC[C@H]1O[C@@H](O[C@H]2CCC(=C)[C@H]3[C@@]2(C)C[C@@H]2OC(=O)C(=C2C3)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121453 C39H64O16 788.42 -5.0302 3.99 0.196 16 10 257.68 20 8 55 2 InChI=1S/C39H64O16/c1-16-28-25(55-39(16)7-4-17(12-40)15-50-39)9-20-18-8-22(43)21-10-24(23(44)11-38(21,3)19(18)5-6-37(20,28)2)51-35-33(49)31(47)34(27(14-42)53-35)54-36-32(48)30(46)29(45)26(13-41)52-36/h16-36,40-49H,4-15H2,1-3H3/t16-,17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,35+,36-,37-,38+,39+/m0/s1 UPXMNFSCVVTVFO-IZISHBDUSA-N OC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C NPC121478 C19H24O2 284.18 -1.7606 3.33 7.738 2 2 40.46 10 2 21 1 InChI=1S/C19H24O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-/m1/s1 QSUSPILNZCEGPK-RTBURBONSA-N O[C@@H](C[C@@H](CCc1ccccc1)O)CCc1ccccc1 NPC121479 2C21H41N7O12.3H2O4S 583.28 -6.1067 1.68 -3.775 19 15 334.59 23 3 40 3 InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1 CZWJCQXZZJHHRH-YCRXJPFRSA-N OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC NPC12148 C20H20O4 324.14 0.7509 3.22 3.884 0 2 62.83 9 3 24 0 InChI=1S/C20H20O4/c1-12(2)4-5-13-8-14-9-20(24-18(14)11-17(13)22)16-7-6-15(21)10-19(16)23-3/h4,6-11,21-22H,5H2,1-3H3 QZVJJJNZJBVWPG-UHFFFAOYSA-N COc1cc(O)ccc1c1oc2c(c1)cc(c(c2)O)CC=C(C)C NPC121510 C16H9NO7 327.04 -0.3427 2.34 2.271 2 2 119.13 5 4 24 0 InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20) LGZIKBZSCRORQN-UHFFFAOYSA-N O=N(=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O NPC121517 C4H9NO2 103.06 -1.3835 1.57 -2.466 3 2 63.32 5 0 7 0 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 QWCKQJZIFLGMSD-VKHMYHEASA-N CC[C@@H](C(=O)O)N NPC121518 C37H58O11 678.40 -0.2019 4.32 6.088 11 1 151.73 29 3 48 3 InChI=1S/C37H58O11/c1-11-15-26(40)45-24-19-36(9)23(18-21(7)31(43)33(44-22(8)38)34(36)48-28(42)17-13-3)30-29(20(5)6)32(46-27(41)16-12-2)35(37(24,30)10)47-25(39)14-4/h18,20,23-24,29-35,43H,11-17,19H2,1-10H3/t23-,24+,29-,30+,31+,32-,33+,34-,35+,36-,37+/m1/s1 ACETYDTUPLBCGS-NHSDXWANSA-N CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@H]2[C@]([C@H]1OC(=O)CC)(C)[C@@H](OC(=O)CCC)C[C@@]1([C@@H]2C=C(C)[C@@H]([C@@H]([C@H]1OC(=O)CCC)OC(=O)C)O)C NPC121522 C17H14O5 298.08 -1.2306 2.78 2.55 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 KJGPBYUQZLUKLL-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)OC NPC12156 C24H46O3 382.34 -5.2264 3.77 11.439 3 0 43.37 24 0 27 2 InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 NWADXBLMWHFGGU-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC NPC121566 C31H50O5 502.37 1.6872 4.32 6.206 5 2 75.99 14 5 36 1 InChI=1S/C31H50O5/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/h9,18-20,22-23,25-26,33-34H,10-17H2,1-8H3/t18-,19+,20-,22+,23-,25-,26+,29+,30-,31+/m0/s1 NYUZBOBAGWNMHW-KMILWBBFSA-N CO[C@@H]1O[C@H](C[C@H]1[C@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H](C(O)(C)C)O NPC121568 C36H38O7 582.26 -4.2759 4.65 9.696 1 5 127.45 17 5 43 2 InChI=1S/C36H38O7/c37-25-16-14-24(15-17-25)32-21-28(27-19-18-26(38)20-33(27)43-32)34-30(40)22-31(41)35(36(34)42)29(39)13-9-4-2-1-3-6-10-23-11-7-5-8-12-23/h5,7-8,11-12,14-20,22,28,32,37-38,40-42H,1-4,6,9-10,13,21H2/t28-,32+/m1/s1 NWJOIWGNEIDTTG-NSJVFKKDSA-N Oc1ccc2c(c1)O[C@@H](C[C@H]2c1c(O)cc(c(c1O)C(=O)CCCCCCCCc1ccccc1)O)c1ccc(cc1)O NPC121571 C21H23Br4N3O6 728.83 0.307 2.34 4.958 6 3 124.63 17 3 34 0 InChI=1S/C21H23Br4N3O6/c1-31-17-14(24)9-21(33-10-15(17)25)19(29)16(28-34-21)20(30)27-5-2-6-32-18-12(22)7-11(3-4-26)8-13(18)23/h7-8,10,19,29H,2-6,9,26H2,1H3,(H,27,30)/t19-,21-/m1/s1 XVHHFAJHWSIGJS-TZIWHRDSSA-N NCCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C1=NO[C@]2([C@@H]1O)OC=C(C(=C(C2)Br)OC)Br NPC121573 C20H20O13 468.09 -4.1971 2.23 -0.805 7 8 223.67 15 3 33 1 InChI=1S/C20H20O13/c21-5-13-17(28)18(33-20(30)8-3-11(24)16(27)12(25)4-8)14(6-31-13)32-19(29)7-1-9(22)15(26)10(23)2-7/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 BHJGLIPKIVIMEJ-LTCOOKNTSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC121601 C21H33NO7 411.23 -4.2665 2.89 0.854 8 5 143.11 16 3 29 1 InChI=1S/C21H33NO7/c23-11-9-7-5-3-1-2-4-6-8-10-14(24)22-13-12-21(28)19(27)15(16(13)25)17(26)18-20(21)29-18/h8,10,13,15-18,20,23,25-26,28H,1-7,9,11-12H2,(H,22,24)/b10-8+/t13-,15-,16-,17-,18-,20-,21+/m0/s1 XLHWNLUVIQKZKV-ROFFREJHSA-N OCCCCCCCCC/C=C/C(=N[C@H]1C[C@]2(O)[C@H]3O[C@H]3[C@H]([C@H]([C@H]1O)C2=O)O)O NPC121615 C22H32O4 360.23 -0.0487 3.44 5.484 3 1 59.67 8 4 26 1 InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)19(26-13(2)23)18(24)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18-,19+,20-,22+/m0/s1 UZCILNJWHPOAGV-AUULDNBDSA-N CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C NPC121647 C40H32O10 672.20 -1.5823 4.76 5.489 2 5 162.98 13 7 50 1 InChI=1S/C40H32O10/c1-20(2)10-24-17-40(3,50-33-7-5-22(12-27(24)33)29-19-49-35-16-26(42)14-32(45)37(35)39(29)47)9-8-23-11-21(4-6-30(23)43)28-18-48-34-15-25(41)13-31(44)36(34)38(28)46/h4-16,18-19,24,41-45H,17H2,1-3H3/b9-8+/t24-,40+/m1/s1 OPQNVODKGMOOPC-ZJVGCZFCSA-N CC(=C[C@@H]1C[C@](C)(/C=C/c2cc(ccc2O)c2coc3c(c2=O)c(O)cc(c3)O)Oc2c1cc(cc2)c1coc2c(c1=O)c(O)cc(c2)O)C NPC121649 C32H22O10 566.12 -2.952 3.88 3.34 2 4 151.98 11 6 42 0 InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3 GZTVUTQZSAZUIY-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC NPC12165 C18H18O5 314.12 -0.0514 2.89 2.544 1 3 86.99 10 2 23 0 InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+ SPWBEELZNSXNME-CMDGGOBGSA-N COc1c(C(=O)/C=C/c2ccccc2O)c(O)c(c(c1C)O)C NPC121651 C23H26O8 430.16 -0.5605 3.11 2.537 2 0 77.14 12 5 31 0 InChI=1S/C23H26O8/c1-12-19(13-7-15(24-3)20(27-6)16(8-13)25-4)30-23(22(12,2)31-23)14-9-17(26-5)21-18(10-14)28-11-29-21/h7-10,12,19H,11H2,1-6H3/t12-,19+,22+,23+/m1/s1 BHMOQQOVENTEQO-UHLCPZAPSA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2 NPC121658 C12H11N3O2 229.09 -0.2023 2.23 2.576 2 1 67.6 5 2 17 0 InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8- JCTRJRHLGOKMCF-ZSOIEALJSA-N O/N=Cc1cc(OC)cc(n1)c1ccccn1 NPC121661 C23H28O7 416.18 -0.4326 3.22 2.609 1 1 75.61 11 4 30 0 InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)22(27-5)23(28-6)17(13)18-14(20(26-4)12(11)2)9-16-21(19(18)24)30-10-29-16/h8-9,11-12,20,24H,7,10H2,1-6H3/t11-,12-,20+/m0/s1 RCTRTBIRSVYGPR-JOOBJXAISA-N CO[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc1OCOc1c3O)c(OC)c(c(c2)OC)OC NPC121703 C28H30O15 606.16 -4.13 2.89 0.125 11 7 238.97 20 4 43 3 InChI=1S/C28H30O15/c1-28(38,9-18(31)32)10-19(33)40-11-17-21(34)23(36)24(37)27(42-17)43-26-22(35)20-15(30)7-14(39-2)8-16(20)41-25(26)12-3-5-13(29)6-4-12/h3-8,17,21,23-24,27,29-30,34,36-38H,9-11H2,1-2H3,(H,31,32)/t17-,21+,23+,24-,27+,28+/m1/s1 ZADGYZMBIIDGTO-QQLUSITOSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O NPC121708 C7H7NO 121.05 -0.1505 2.01 3.323 0 1 32.59 2 1 9 0 InChI=1S/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H/b8-6+ VTWKXBJHBHYJBI-SOFGYWHQSA-N O/N=C/c1ccccc1 NPC12172 C20H28O4 332.20 1.5334 3.22 2.286 4 1 55.76 3 3 24 0 InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16-,17+,18+,20-/m1/s1 HNHDPFYELJZTEZ-CVWJOJEISA-N C/C/1=CCCC(=C)[C@H]2CC[C@]([C@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O)(O2)C NPC121740 C19H22O4 314.15 1.4593 3.11 3.089 2 1 55.76 10 2 23 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(=CCOc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(=C)C)O NPC121744 C30H50O 426.39 2.5187 4.65 10.259 1 1 20.23 13 4 31 1 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 MMNYKQIDRZNIKT-VSADUBDNSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C NPC12175 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3 XKHHKXCBFHUOHM-UHFFFAOYSA-N COc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O NPC121772 C10H8N2OS 204.04 -0.2079 2.12 2.952 2 1 69.47 3 2 14 0 InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3 DJDFPSQNQFBWJR-UHFFFAOYSA-N S=C=Nc1c[nH]c2c1c(OC)ccc2 NPC121783 C22H26O6 386.17 -1.2052 3.22 2.722 2 0 55.38 10 4 28 0 InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21-,22+/m0/s1 PEUUVVGQIVMSAW-WWLNLUSPSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC NPC121798 C30H48O5 488.35 -0.0516 4.21 6.162 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-25(17-31)12-14-30(24(34)35)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(33)27(3,18-32)21(26)8-11-29(22,28)5/h6,20-23,31-33H,7-18H2,1-5H3,(H,34,35)/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-/m0/s1 LQETVSULLNKTKF-YSKPPUCTSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)CO)O)C(=O)O NPC121800 C11H14O2 178.10 0.2622 2.45 4.182 2 0 26.3 6 1 13 0 InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 HVGZQCSMLUDISR-UHFFFAOYSA-N CCC(=O)OCCc1ccccc1 NPC121812 C19H22O6 346.14 -1.0976 2.89 2.12 0 1 66.38 10 3 25 0 InChI=1S/C19H22O6/c1-21-14-8-6-11-5-7-13(25-18(11)17(14)20)12-9-15(22-2)19(24-4)16(10-12)23-3/h6,8-10,13,20H,5,7H2,1-4H3/t13-/m0/s1 SAGNKCOQTWVSNK-ZDUSSCGKSA-N COc1cc(cc(c1OC)OC)[C@@H]1CCc2c(O1)c(O)c(cc2)OC NPC121816 C20H25ClO8 428.12 -0.5182 2.67 -0.034 8 3 125.82 11 4 29 0 InChI=1S/C20H25ClO8/c1-8(4-5-22)17(24)27-10-6-20(26,7-21)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,22-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1 JNLCQVGOEVZPLZ-GQEGKNDZSA-N OC/C=C(/C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)C NPC121825 C20H26O6 362.17 0.7332 3 0.567 6 1 89.9 6 2 26 0 InChI=1S/C20H26O6/c1-11(2)13-5-6-15-19(23)18(26-20(15)24)8-12(3)7-16(22)17(25-4)10-14(21)9-13/h6-7,13,17-19,23H,1,5,8-10H2,2-4H3/b12-7+,15-6-/t13-,17+,18+,19-/m0/s1 WIWLIEUEOQQPHP-NOMAXEBQSA-N CO[C@@H]1CC(=O)C[C@H](C/C=C2/[C@@H]([C@@H](C/C(=C/C1=O)/C)OC2=O)O)C(=C)C NPC121857 C26H39NO4 429.29 3.7811 3.77 5.32 5 1 68.12 17 2 31 2 InChI=1S/C26H39NO4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21-15-16-23(31-26(21)30-5)22-17-24(28)27-25(22)29/h9,11,13,15,22-23,26H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28,29)/b19-11+,20-13+/t22-,23+,26-/m0/s1 JCZZVHJOSFEULF-UTNVMCOPSA-N CO[C@H]1O[C@H](CC=C1CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)[C@@H]1CC(=NC1=O)O NPC121866 C22H22O7 398.14 -1.8896 3.11 1.161 1 6 130.61 13 3 29 1 InChI=1S/C22H22O7/c1-29-11-16-10-21(27)15(9-22(16)28)5-14-8-19(25)13(7-20(14)26)4-12-6-17(23)2-3-18(12)24/h2-3,6-10,23-28H,4-5,11H2,1H3 WMFZCOHRHOJWON-UHFFFAOYSA-N COCc1cc(O)c(cc1O)Cc1cc(O)c(cc1O)Cc1cc(O)ccc1O NPC121872 C25H37NO 367.29 -0.1523 3.99 10.654 2 1 32.59 17 1 27 2 InChI=1S/C25H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)26-23-24-20-17-16-18-21-24/h3-4,6-7,9-10,16-18,20-21H,2,5,8,11-15,19,22-23H2,1H3,(H,26,27)/b4-3-,7-6-,10-9- VCMMYRWIEZCYDK-PDBXOOCHSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=NCc1ccccc1)O NPC121888 C39H32O8 628.21 -0.6116 4.87 6.203 0 4 121.75 9 9 47 1 InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27+,36-,39-/m0/s1 GOBAQYCCUYZMJY-HGLYATPPSA-N CC1=C[C@@H]2c3c(O)cc(cc3O[C@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(c2c1OC(C)(C)C=C2)O)c1oc2c(c1)ccc(c2)O NPC121903 C16H19BrN2O 334.07 0.0422 2.78 3.042 3 1 28.4 3 4 20 0 InChI=1S/C16H19BrN2O/c1-18-8-7-12-11-6-5-10(17)9-14(11)19-15(20)4-2-3-13(18)16(12)19/h5-6,9,13,15,20H,2-4,7-8H2,1H3/t13-,15+/m0/s1 SEKCREXSGCGPFK-DZGCQCFKSA-N CN1CCc2c3[C@@H]1CCC[C@H](n3c1c2ccc(c1)Br)O NPC121910 C18H14O7 342.07 -1.4051 2.67 0.928 2 3 105.45 6 4 25 0 InChI=1S/C18H14O7/c1-7-10(20)6-12-14(15(7)21)16(22)13-9-4-3-8(19)5-11(9)25-18(23-2)17(13)24-12/h3-6,18-21H,1-2H3 ZESAOJOQKPXOPG-UHFFFAOYSA-N COC1Oc2cc(O)ccc2c2c1oc1cc(O)c(c(c1c2=O)O)C NPC121981 C28H48O6 480.35 -1.401 3.88 3.502 6 6 121.38 16 4 34 1 InChI=1S/C28H48O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h16-25,29-34H,1,6-14H2,2-5H3/t16-,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1 ASXJPYBLHOPGBL-SEIPZOKNSA-N OC[C@H](C(=C)CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)C NPC121984 C20H30O2 302.22 1.445 3.44 5.23 2 1 37.3 6 3 22 1 InChI=1S/C20H30O2/c1-13-14(8-11-21)12-16(22)18-15(13)6-7-17-19(2,3)9-5-10-20(17,18)4/h12,15,17-18,21H,1,5-11H2,2-4H3/t15-,17-,18+,20-/m0/s1 SPVICFWCEKFWAW-BOLBYERCSA-N OCCC1=CC(=O)[C@H]2[C@H](C1=C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC121995 C23H30O8 434.19 -0.9333 3.11 0.965 7 2 123.27 11 4 31 0 InChI=1S/C23H30O8/c1-11(24)31-18-17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(22,28)19(18)26/h7,9,13,16-19,26,28H,6,8,10H2,1-5H3/t13-,16+,17+,18+,19-,22-,23+/m0/s1 ZYLJCUKCYXHXHV-SVBHYKRNSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]1([C@]2(C)C(=O)CCC1(C)C)O NPC1220 C22H26O5 370.18 0.2774 3.33 3.505 2 1 64.99 8 4 27 0 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18-/m0/s1 NIDRYBLTWYFCFV-IUUKEHGRSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@H]([C@H](O1)C)C NPC12200 C17H14O6 314.08 -1.5278 2.67 1.642 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-8,18-19H,1-2H3 AOLOMULCAJQEIG-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O NPC122005 C11H16O 164.12 1.7379 2.56 4.162 0 1 20.23 6 1 12 0 InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3 SNKLPZOJLXDZCW-UHFFFAOYSA-N Oc1ccc(cc1C)C(C)(C)C NPC122009 C17H17NO4 299.12 -1.0584 2.78 3.019 2 4 93.28 9 2 22 0 InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ VSHUQLRHTJOKTA-XBXARRHUSA-N OC(=NCCc1ccc(cc1)O)/C=C/c1ccc(c(c1)O)O NPC122033 C20H26O11 442.15 -4.3454 2.45 -2.226 11 7 194.21 10 5 31 2 InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1 QPBBQXZJTIVCTO-VWXLKGNHSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4[C@@H]([C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C)O NPC122056 C28H38O5 454.27 1.2147 3.99 4.751 5 1 76.13 8 6 33 0 InChI=1S/C28H38O5/c1-15-12-22(32-25(31)18(15)14-29)16(2)19-7-8-20-17-13-24-28(33-24)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h5-6,16-17,19-22,24,29H,7-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,24+,26+,27-,28+/m0/s1 PQCMITGKFWXOBO-GOXWLBPLSA-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=CC3)O2)C NPC122057 C28H44O9 524.30 -0.8114 3.55 3.25 9 2 128.59 18 3 37 0 InChI=1S/C28H44O9/c1-9-10-20(31)37-28(8)12-11-19(34-16(5)29)27(7,33)13-18-22-15(4)25(35-17(6)30)24(32)21(14(2)3)23(22)26(28)36-18/h14,18-19,21-26,32-33H,4,9-13H2,1-3,5-8H3/t18-,19+,21-,22-,23-,24+,25-,26-,27+,28-/m1/s1 DTUDIIINYUDZEQ-GUBLYABASA-N CCCC(=O)O[C@]1(C)CC[C@H](OC(=O)C)[C@@](C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(=C)[C@H]([C@H]([C@@H]1C(C)C)O)OC(=O)C)(C)O NPC122083 C30H48O7 520.34 0.1623 3.99 4.54 7 3 105.45 12 6 37 0 InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-22(36-30)11-19-18-9-8-17-10-20(32)23(35-16(2)31)14-27(17,5)24(18)21(33)13-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20-,21-,22-,23+,24+,25-,27-,28-,29+,30-/m0/s1 HRJBSUKSBJIMML-JQXFSTGHSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)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 NPC122106 C23H22N2O3 374.16 -0.483 3.44 2.861 5 0 49.85 5 6 28 0 InChI=1S/C23H22N2O3/c1-3-13-12-24-9-8-23-17-6-4-5-7-18(17)25-20(23)15(14(13)11-19(23)24)10-16(21(25)26)22(27)28-2/h4-7,10,12,14,19H,3,8-9,11H2,1-2H3/t14-,19-,23+/m0/s1 OJPKTXCBMCNJHG-FKHUDQKESA-N CCC1=CN2CC[C@@]34[C@@H]2C[C@@H]1c1cc(C(=O)OC)c(=O)n(c31)c1c4cccc1 NPC122116 C31H48O3 468.36 1.9109 4.54 8.287 3 2 57.53 9 6 34 1 InChI=1S/C31H48O3/c1-18(2)19-7-8-20(22(32)15-19)21-11-12-29(6)25-10-9-24-27(3,4)26(34)23(33)16-31(24)17-30(25,31)14-13-28(21,29)5/h20-22,24-26,32,34H,7-17H2,1-6H3/t20-,21-,22-,24+,25+,26+,28-,29+,30+,31-/m1/s1 XAZGKNABNCWOTE-LRFFKBFUSA-N CC(=C1CC[C@@H]([C@@H](C1)O)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC(=O)[C@@H](C2(C)C)O)C)C NPC122117 C24H32O5 400.22 2.5106 3.55 5.362 4 2 75.99 10 2 29 1 InChI=1S/C24H32O5/c1-17-6-5-7-18(2)22(29-27)16-24(3,4)15-21(14-17)28-23(26)13-10-19-8-11-20(25)12-9-19/h6,8-13,21-22,25,27H,2,5,7,14-16H2,1,3-4H3/b13-10+,17-6+/t21-,22-/m0/s1 ZDRHNSQPEYXBDI-BBVNVTRHSA-N OO[C@H]1CC(C)(C)C[C@@H](OC(=O)/C=C/c2ccc(cc2)O)C/C(=C/CCC1=C)/C NPC122141 C15H11N5 261.10 -1.2903 2.56 2.592 5 3 76.92 1 4 20 0 InChI=1S/C15H11N5/c16-15-18-8-6-12(20-15)14-13-10(5-7-17-14)9-3-1-2-4-11(9)19-13/h1-8,19H,(H2,16,18,20) IUDMZJRPDRCJEB-UHFFFAOYSA-N N=c1[nH]ccc(n1)c1nccc2c1[nH]c1c2cccc1 NPC122175 C36H52Cl4O4 688.26 0.0846 4.54 13.32 0 4 80.92 18 2 44 1 InChI=1S/C36H52Cl4O4/c1-23-9-3-5-11-27(13-7-15-33(37)38)36-31(43)21-26(22-32(36)44)18-24(2)10-4-6-12-28(14-8-16-34(39)40)35-29(41)19-25(17-23)20-30(35)42/h19-24,27-28,33-34,41-44H,3-18H2,1-2H3/t23-,24-,27+,28+/m0/s1 QZEVGBIFKZJWPF-KBJUPQRZSA-N ClC(CCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC(Cl)Cl)Cl NPC12218 C13H16O9 316.08 -3.1854 1.9 -1.627 6 6 156.91 10 2 22 1 InChI=1S/C13H16O9/c14-3-9-12(11(19)8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 RLDCPODFUAIPRT-LUTQBAROSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O NPC12221 C15H14O2 226.10 -0.2146 2.89 5.165 0 2 40.46 5 2 17 1 InChI=1S/C15H14O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-10,13,16-17H,1H2/t13-/m0/s1 YWLDSNVXQNBZKU-ZDUSSCGKSA-N C=C[C@H](c1cc(O)ccc1O)c1ccccc1 NPC122212 C6H6O6 174.02 -0.5191 1.46 -1.034 6 3 111.9 7 0 12 0 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- GTZCVFVGUGFEME-IWQZZHSRSA-N OC(=O)C/C(=C/C(=O)O)/C(=O)O NPC122235 C17H23NO2 273.17 2.0885 3 4.931 3 1 52.32 11 1 20 0 InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3 WHIJSULEEDNKPD-UHFFFAOYSA-N C=CC(OC(=O)c1ccccc1N)(CCC=C(C)C)C NPC122239 C20H36O2 308.27 3.1622 3.44 4.834 2 2 40.46 18 0 22 1 InChI=1S/C20H36O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,12,14,19-22H,6-7,9-11,13,15H2,1-5H3/b17-8+,18-14+/t19-,20+/m0/s1 NWGKNKMSGMFQKD-SSTYKLENSA-N OC/C=C(/CC/C=C(/CCC[C@@H]([C@@H](CC=C(C)C)O)C)C)C NPC122244 C12H16O4 224.10 -0.0314 2.34 -0.322 4 2 74.6 7 1 16 0 InChI=1S/C12H16O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,15-16H,7H2,1-3H3/b5-4+/t12-/m1/s1 YFSJQGDPFJQBQL-ZYOFXKKJSA-N O=C1C[C@@](C)(O)C(=O)C=C1/C=C/C(O)(C)C NPC122245 C20H27NO11 457.16 -4.0765 2.34 -0.64 12 7 202.32 14 3 32 2 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 XUCIJNAGGSZNQT-UHFFFAOYSA-N OCC1OC(OCC2OC(OC(c3ccccc3)C#N)C(C(C2O)O)O)C(C(C1O)O)O NPC122264 C15H22O3 250.16 1.3363 2.78 2.032 3 0 43.37 7 2 18 0 InChI=1S/C15H22O3/c1-10(16)7-11-8-14(2,3)9-12(11)15(4)6-5-13(17)18-15/h9,11H,5-8H2,1-4H3/t11-,15+/m1/s1 SRPAIVZZHPVXLO-ABAIWWIYSA-N CC(=O)C[C@@H]1CC(C=C1[C@]1(C)CCC(=O)O1)(C)C NPC122294 C27H40O6 460.28 0.3768 3.77 2.513 6 3 111.9 13 4 33 0 InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,19+,25+,26-,27+/m1/s1 YBGBNHHXOJXFNM-UQCMLMITSA-N OC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC12231 C16H34O2 258.26 -4.9294 3 5.914 2 2 40.46 17 0 18 2 InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2 GJBXIPOYHVMPQJ-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCO NPC122324 C30H40O6 496.28 2.5671 4.1 5.231 6 0 86.74 15 3 36 1 InChI=1S/C30H40O6/c1-19(11-9-17-31)10-8-12-20(2)26-22(33)18-24-28(4)16-14-25(36-21(3)32)30(6,27(34)35-7)23(28)13-15-29(24,26)5/h8-12,17,23-25H,13-16,18H2,1-7H3/b11-9+,12-8+,19-10+,26-20-/t23-,24+,25-,28+,29+,30-/m1/s1 XCWQDUIKQDWONL-RPZUDJBVSA-N O=C/C=C/C(=C/C=C/C(=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)C(=O)OC)OC(=O)C)/C)/C NPC122327 C9H13N 135.10 -0.6866 2.34 3.582 1 1 26.02 4 1 10 0 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1 KWTSXDURSIMDCE-QMMMGPOBSA-N C[C@@H](Cc1ccccc1)N NPC122339 C21H30O7 394.20 -1.9057 3 0.232 7 4 116.45 8 3 28 0 InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17-,19-,20-,21+/m0/s1 UHERRNNNKBWWKU-BBTAMKDRSA-N CO[C@H]1O[C@]2(O)[C@H]([C@H]3[C@@]1([C@@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O)O NPC122359 C18H13BrO4 372.00 0.4721 2.89 4.421 2 1 55.76 6 3 23 0 InChI=1S/C18H13BrO4/c1-22-13-5-2-11(3-6-13)8-17-14(10-18(21)23-17)12-4-7-16(20)15(19)9-12/h2-10,20H,1H3 RMWGZBOMTPESNY-UHFFFAOYSA-N COc1ccc(cc1)C=C1OC(=O)C=C1c1ccc(c(c1)Br)O NPC122365 C22H20O5 364.13 0.3692 3.33 2.969 1 2 79.9 7 4 27 0 InChI=1S/C22H20O5/c1-12(2)3-4-13-7-15(8-14-5-6-26-22(13)14)19-11-18(25)21-17(24)9-16(23)10-20(21)27-19/h3,5-10,19,23-24H,4,11H2,1-2H3/t19-/m0/s1 MXJNLOCPZJNQMY-IBGZPJMESA-N CC(=CCc1cc(cc2c1occ2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC122404 C20H30ClNO5 399.18 0.2107 2.89 1.616 6 4 110.35 11 3 27 0 InChI=1S/C20H30ClNO5/c1-9-11(6-14(24)10-5-16(25)22-18(10)27)20(4)8-12(21)17(26)19(2,3)15(20)7-13(9)23/h10-15,17,23-24,26H,1,5-8H2,2-4H3,(H,22,25,27)/t10-,11+,12-,13+,14+,15+,17+,20-/m1/s1 UACZEBODXTXUMI-VVHTYQJQSA-N O[C@H]([C@H]1CC(=NC1=O)O)C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](Cl)[C@@H](C2(C)C)O NPC122418 C30H50O 426.39 2.3656 4.65 11.448 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24-,25+,27-,28+,29-,30-/m1/s1 FSLPMRQHCOLESF-ACUMZOKISA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C NPC122427 C30H41N5O6S 599.28 -0.989 3.44 5.407 11 2 173.23 13 3 42 2 InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/t18-,19-,21-,23-,25-/m0/s1 HTERYHQTEBIQTA-USLAZGEGSA-N CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N([C@H](C(=N[C@H](c2nc(C(=N1)O)cs2)C)O)Cc1ccccc1)C NPC122436 C14H12N2O2 240.09 -0.7261 2.56 2.135 3 1 54.98 4 3 18 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 COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)C NPC122463 C20H19NO4 337.13 -0.11 3.11 2.185 1 2 71.81 8 4 25 0 InChI=1S/C20H19NO4/c1-20(2)13-9-10(22)5-6-11(13)14-15-12(7-8-21-19(15)20)17(24-3)18(25-4)16(14)23/h5-9,22-23H,1-4H3 CUEIWVZJOPCMPT-UHFFFAOYSA-N COc1c(O)c2c3ccc(cc3C(c3c2c(c1OC)ccn3)(C)C)O NPC122467 C33H40O20 756.21 -7.3859 2.89 -2.022 15 12 324.44 22 6 53 2 InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1 HKNBJSRIYRDSLB-MIORVHIISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O NPC122471 C8H13N3O4 215.09 -0.9185 1.57 -0.656 7 5 136.5 10 0 15 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 NPC122491 C20H18O8 386.10 -2.546 2.78 1.132 6 4 133.52 11 3 28 0 InChI=1S/C20H18O8/c1-27-18(25)19(26)15(11-3-7-13(21)8-4-11)16(23)17(24)20(19,28-2)12-5-9-14(22)10-6-12/h3-10,21-23,26H,1-2H3/t19-,20-/m1/s1 ZGRDFECVAARAPE-WOJBJXKFSA-N COC(=O)[C@]1(O)C(=C(C(=O)[C@]1(OC)c1ccc(cc1)O)O)c1ccc(cc1)O NPC122493 C9H11NO2 165.08 -1.0844 2.12 0.441 3 2 63.32 5 1 12 0 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 COLNVLDHVKWLRT-MRVPVSSYSA-N N[C@@H](C(=O)O)Cc1ccccc1 NPC122502 C21H30O5 362.21 1.5214 3.22 3.375 5 1 76.13 9 2 26 0 InChI=1S/C21H30O5/c1-14(2)15-7-9-16(19(22)23)6-5-13-21(3)18(26-21)12-11-17(10-8-15)20(24)25-4/h6,8,10,14,18H,5,7,9,11-13H2,1-4H3,(H,22,23)/b15-8+,16-6-,17-10-/t18-,21-/m0/s1 MIIQIVJHZBLXCK-IPUQYOQZSA-N COC(=O)/C/1=CC=C(/CC/C(=C/CC[C@]2([C@H](CC1)O2)C)/C(=O)O)C(C)C NPC122504 C32H40O8 552.27 0.7685 4.1 6.756 8 0 108.5 14 5 40 1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1 SDGDWRYYHQOQOJ-XXMLZKCSSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 NPC122521 C18H30O3 294.22 -1.6022 3.11 5.656 3 1 54.37 16 0 21 2 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12- JHXAZBBVQSRKJR-QNQPVOBRSA-N CCCCCC(=O)/C=CC=CCCCCCCCC(=O)O NPC122542 C11H15N3O4 253.11 -2.3623 1.9 -0.494 6 5 128.17 10 1 18 0 InChI=1S/C11H15N3O4/c12-7(11(17)18)5-6-10(16)14-13-8-3-1-2-4-9(8)15/h1-4,7,13,15H,5-6,12H2,(H,14,16)(H,17,18)/t7-/m0/s1 CRSVHQICRXRCEP-ZETCQYMHSA-N OC(=O)[C@H](CCC(=NNc1ccccc1O)O)N NPC122553 C12H12N2O2 216.09 -1.4379 2.34 2.08 4 1 52.9 1 3 16 0 InChI=1S/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/t10-/m0/s1 MXBNEEHQIDLPLQ-JTQLQIEISA-N OC1=Nc2ccccc2C(=O)N2[C@H]1CCC2 NPC122590 C50H74N8O12 978.54 -3.4838 4.76 7.07 20 8 302.13 46 3 70 4 InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39-,40-,43-/m0/s1 WFMVRFNXMBGKEW-BGGOGDBVSA-N COC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(C(=O)[C@@H](N=C([C@@H](N=C(C[C@@H]([C@@H](N=C([C@@H](N(C(=O)[C@H](C(C)C)N=C([C@@H](O)C)O)C)CCC(=N)O)O)Cc1ccccc1)O)O)CC(C)C)O)C)C)Cc1ccccc1 NPC122599 C24H11Br5O6 789.65 2.8058 2.89 6.583 3 3 104.06 12 4 35 1 InChI=1S/C24H11Br5O6/c25-12-6-10(1-2-17(12)30)19-18(5-9-3-13(26)22(32)14(27)4-9)35-24(34)20(19)21(31)11-7-15(28)23(33)16(29)8-11/h1-8,30,32-33H/b18-5- YKAGAUKZQSESET-DVZOWYKESA-N Oc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1cc(Br)c(c(c1)Br)O)C(=O)c1cc(Br)c(c(c1)Br)O NPC122623 C25H26O10 486.15 -1.0609 3.11 3.424 4 0 115.82 17 3 35 1 InChI=1S/C25H26O10/c1-7-18(26)33-15-11-13(9-10-14(15)29-3)22-25(32-6)21(28)20-16(34-22)12-17(30-4)23(31-5)24(20)35-19(27)8-2/h9-12H,7-8H2,1-6H3 XSZOOYSZBJIXTE-UHFFFAOYSA-N CCC(=O)Oc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)CC)OC NPC122627 C14H18O6 282.11 -1.0221 2.34 1.033 6 1 89.9 3 1 20 0 InChI=1S/C14H18O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-11,15H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-,11-/m1/s1 GEKLGAVADGRICH-NKVCOOAMSA-N O[C@@H]1CC[C@@H](C)OC(=O)/C=C/C(=O)[C@H](OC(=O)/C=C/1)C NPC122676 C4H2O3 98.00 0.0398 1.57 -0.145 3 0 43.37 0 1 7 0 InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H FPYJFEHAWHCUMM-UHFFFAOYSA-N O=C1C=CC(=O)O1 NPC12270 C15H20ClNO4 313.11 -0.1056 2.45 2.326 5 2 79.12 8 3 21 0 InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1 NGWSFRIPKNWYAO-SHTIJGAHSA-N ClCC[C@H]1C(=N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O)O NPC122718 C16H13N 219.10 0.642 3.11 6.333 1 0 12.89 2 3 17 1 InChI=1S/C16H13N/c1-12-7-9-16-14(11-12)8-10-15(17-16)13-5-3-2-4-6-13/h2-11H,1H3 NMZURKQNORVXSV-UHFFFAOYSA-N Cc1ccc2c(c1)ccc(n2)c1ccccc1 NPC12275 C17H18O3 270.13 0.1421 3 5.24 0 1 38.69 8 2 20 1 InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3 SLLCQEPKLKMZKP-UHFFFAOYSA-N C=CC(c1cc(O)c(cc1OC)OC)c1ccccc1 NPC122768 C5H10O2 102.07 -0.1817 1.79 1.035 2 1 37.3 5 0 7 0 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1 WLAMNBDJUVNPJU-SCSAIBSYSA-N C[C@@H](C(=O)O)CC NPC12278 C8H10O3 154.06 -1.1137 2.01 0.637 1 3 60.69 5 1 11 0 InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 JUUBCHWRXWPFFH-UHFFFAOYSA-N OCCc1ccc(c(c1)O)O NPC122792 C18H18O3 282.13 0.9827 3.11 5.588 0 2 49.69 8 2 21 1 InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2 OPGPFZQBCIAFLI-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)cc(c1O)O NPC122809 C26H28O14 564.15 -5.0401 2.78 -0.878 10 8 225.06 15 5 40 1 InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 NTDLXWMIWOECHG-YRCFQSNFSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO NPC122811 C26H36O8 476.24 -0.0575 3.44 2.309 8 1 116.2 13 4 34 0 InChI=1S/C26H36O8/c1-12-16-10-17(30)20-25(7)9-8-18(32-13(2)27)24(5,6)21(25)19(33-14(3)28)23(34-15(4)29)26(20,11-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 QEMZXZKSAIPCKG-INVVOPRQSA-N CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@H](CC[C@@]2(C)[C@H]2[C@@]3([C@H]1OC(=O)C)C[C@H](C(=C)C3=O)C[C@@H]2O)OC(=O)C NPC122816 C27H38O11 538.24 0.0165 3.22 1.183 11 2 154.89 17 4 38 1 InChI=1S/C27H38O11/c1-13(28)35-18-12-23(4,5)27(33)20(36-14(2)29)9-16-17(24(27,6)22(18)37-15(3)30)11-26(34-8)19(25(16,7)32)10-21(31)38-26/h10,16-18,20,22,32-33H,9,11-12H2,1-8H3/t16-,17+,18+,20+,22+,24+,25+,26-,27-/m1/s1 GWAJLWJSMZQRPE-FOLDLWRQSA-N CO[C@@]12OC(=O)C=C2[C@@]([C@H]2[C@H](C1)[C@@]1(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)CC([C@@]1([C@H](C2)OC(=O)C)O)(C)C)(C)O NPC122819 C45H73NO15 867.50 -4.2299 4.65 2.64 16 9 238.48 21 9 61 2 InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 MBWUSSKCCUMJHO-ZGXDEBHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC122828 C16H14O5 286.08 -1.5978 2.67 2.677 2 2 75.99 5 3 21 0 InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1 QPOCKDYYXFOBCM-JKSUJKDBSA-N COc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O NPC12283 C27H36O6 456.25 4.0744 3.77 3.493 6 0 78.9 12 3 33 0 InChI=1S/C27H36O6/c1-15(2)12-25(29)33-24-10-8-16(3)13-22-20(18(5)26(30)32-22)14-21-17(4)9-11-23(27(21,24)7)31-19(6)28/h9,12-13,21-24H,8,10-11,14H2,1-7H3/b16-13-/t21-,22-,23-,24-,27+/m0/s1 PMDGLGKJUXVHAB-GRNWIHRISA-N CC(=O)O[C@H]1CC=C([C@H]2[C@@]1(C)[C@H](CC/C(=C[C@H]1C(=C(C)C(=O)O1)C2)/C)OC(=O)C=C(C)C)C NPC122847 C20H34O6 370.24 1.9131 3 2.644 6 1 82.06 17 1 26 1 InChI=1S/C20H34O6/c1-14(8-7-11-19(3,4)23)16(21)9-12-20(5)13-10-17(25-26-20)15(2)18(22)24-6/h15,17,23H,1,7-13H2,2-6H3/t15-,17-,20-/m0/s1 VQXVFFWQWCQNFB-KNBMTAEXSA-N COC(=O)[C@H]([C@@H]1CC[C@](OO1)(C)CCC(=O)C(=C)CCCC(O)(C)C)C NPC122886 C22H25N3O6 427.17 -2.4572 2.89 0.849 8 3 119.41 7 5 31 0 InChI=1S/C22H25N3O6/c1-11(2)9-16-21(17(26)13-7-6-12(31-3)10-14(13)23-21)19(28)22(30)20(29)24-8-4-5-15(24)18(27)25(16)22/h6-7,9-10,15-16,19,23,28,30H,4-5,8H2,1-3H3/t15-,16-,19-,21+,22+/m0/s1 XPLQKNTVQRYSHU-CTSLQZMRSA-N COc1ccc2c(c1)N[C@@]1(C2=O)[C@H](C=C(C)C)N2[C@]([C@H]1O)(O)C(=O)N1[C@H](C2=O)CCC1 NPC122894 C29H24O6 468.16 -1.3623 3.99 5.633 1 4 107.22 9 5 35 1 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 Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)O NPC1229 C19H21NO3 312.16 -1.9325 3.11 1.881 0 2 49.69 6 4 23 0 InChI=1S/C19H21NO3/c1-20(2)9-8-11-5-7-15(23-3)18-16(11)13(20)10-12-4-6-14(21)19(22)17(12)18/h4-7,13H,8-10H2,1-3H3,(H-,21,22)/p+1/t13-/m0/s1 DYOKJZQMJDVVFV-ZDUSSCGKSA-O COc1ccc2c3c1c1c(ccc(c1O)O)C[C@@H]3[N+](CC2)(C)C NPC122926 C24H35NO4 401.26 1.1666 3.55 4.286 5 2 79.12 9 3 29 0 InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19+,20+,22+,24-/m1/s1 HXVGXVHKKDWYHZ-CEEOZWHRSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(C)/CCC[C@@H](/C=C/C(=O)O2)O)C)O)C NPC122945 C16H26O3 266.19 0.1721 2.89 1.995 3 1 38.69 6 3 19 0 InChI=1S/C16H26O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,12-15,17H,5-7H2,1-4H3/t9-,10-,12-,13+,14-,15-,16+/m0/s1 RVIFTQUMZYSBBG-AOEFDIKDSA-N CO[C@H]1O[C@H]2[C@H]([C@@H]1C)[C@]1(C)[C@@H](C)C[C@@H](C=C1CC2)O NPC12296 C15H12O6 288.06 -2.2747 2.45 -0.066 1 4 107.22 5 3 21 0 InChI=1S/C15H12O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-5,13,16-19H,6H2/t13-/m0/s1 TWELZOKMSAJRKP-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1c(O)cccc1O NPC122962 C8H18O 130.14 -1.8481 2.23 2.807 1 1 20.23 8 0 9 0 InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 NMRPBPVERJPACX-UHFFFAOYSA-N CCCCCC(CC)O NPC122968 C43H49NO18 867.29 -1.4185 4.1 4.692 19 1 252.75 23 6 62 2 InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21?,30-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1 ZOCKGJZEUVPPPI-ROYQUCROSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O NPC12297 C24H34O7 434.23 -0.575 3.33 3.678 7 0 83.59 10 5 31 0 InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1 CNIWQELMLPUFOS-NVSXQWMQSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@@]12CO1)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C NPC122971 C26H36O12 540.22 -2.7771 3 -1.959 12 7 195.6 12 6 38 2 InChI=1S/C26H36O12/c1-9-4-13(36-22-19(31)18(30)17(29)14(7-27)37-22)21(33)24(3)11(9)5-15-25-8-35-26(34,23(24)25)20(32)10(2)12(25)6-16(28)38-15/h4,11-15,17-23,27,29-34H,2,5-8H2,1,3H3/t11-,12-,13-,14+,15+,17+,18-,19+,20+,21+,22+,23+,24+,25+,26-/m0/s1 NNJOUYDCJDTDEP-VBEDBJTFSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@]4(O)OC[C@]52[C@@H](C3)OC(=O)C[C@H]5C(=C)[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O NPC122980 C42H32O9 680.20 -4.2826 5.09 6.19 0 8 171.07 12 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37+,40-,42-/m1/s1 MBGBQHRAJPLAPN-RLNRUITGSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@H]2c3c4[C@@H]1[C@H](c1ccc(cc1)O)[C@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1cc(O)cc(c1)O)O NPC123 C29H40O6 484.28 3.5002 3.99 4.37 4 3 104.06 23 1 35 1 InChI=1S/C29H40O6/c1-19(2)15-26(31)28(33)22(5)12-8-11-20(3)9-7-10-21(4)13-14-23-16-25(30)17-24(29(23)34)18-27(32)35-6/h9,12-13,15-17,26,30-31,34H,7-8,10-11,14,18H2,1-6H3/b20-9+,21-13-,22-12+/t26-/m0/s1 FNUGYZQRFXZSJL-WIJMTJRTSA-N COC(=O)Cc1cc(O)cc(c1O)C/C=C(CC/C=C(/CC/C=C(/C(=O)[C@H](C=C(C)C)O)C)C)/C NPC123011 C40H65N5O8 743.48 -7.4525 4.43 8.232 8 5 188.08 38 2 53 2 InChI=1S/C40H65N5O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-37(48)44(51)30-21-14-19-28-41-36(47)26-27-38(49)45(52)31-22-15-20-29-42-39(50)34-32-53-40(43-34)33-23-17-18-24-35(33)46/h16-18,23-25,34,46,51-52H,2-15,19-22,26-32H2,1H3,(H,41,47)(H,42,50)/b25-16-/t34-/m0/s1 DRENPLQXPKBWFG-SKYHRFGRSA-N CCCCCCCCCCCCC/C=CC(=O)N(CCCCCN=C(CCC(=O)N(CCCCCN=C([C@@H]1COC(=N1)c1ccccc1O)O)O)O)O NPC123019 C27H33NO3 419.25 -0.0323 3.99 5.367 4 2 62.32 6 6 31 1 InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1 GYSZYWSJZCKCBD-LXGUAGHKSA-N O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C NPC12305 C24H20O10 468.11 -0.3372 3 4.771 4 5 170.82 15 3 34 0 InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30) ATQPZSQVWCPVGV-UHFFFAOYSA-N Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O NPC123070 C20H24O10 424.14 -1.3181 2.56 0.146 10 3 148.82 8 6 30 0 InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15-,17?,18?,19-,20?/m1/s1 SQOJOAFXDQDRGF-RCKNRBJLSA-N O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)C[C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C NPC12308 C13H18O7 286.11 -2.0255 2.12 0.085 5 5 119.61 9 2 20 0 InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 YTXIGTCAQNODGD-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC123088 C26H32O9 488.20 -1.0574 3.33 0.824 8 2 135.8 10 6 35 0 InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 SZSLZBYOLTYIOE-MSGMIQHVSA-N OC(=O)C[C@@H]([C@@]12COC([C@@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C)O NPC123117 C32H40O7 536.28 0.9685 4.21 2.009 7 1 99.13 8 7 39 0 InChI=1S/C32H40O7/c1-14-7-8-25(34)30(6)12-24-22(11-20(14)30)32(29(36)39-24)13-31-15(2)9-23-19(16(3)28(35)38-23)10-21(31)17(4)26(32)27(31)37-18(5)33/h11,14-15,19,22-27,34H,3,7-10,12-13H2,1-2,4-6H3/t14-,15-,19+,22-,23-,24+,25+,26-,27+,30+,31-,32-/m1/s1 ABKBNZZEJVKKNL-BCGFPENCSA-N CC(=O)O[C@H]1[C@H]2C(=C3[C@@]1(C[C@@]12C(=O)O[C@@H]2[C@H]1C=C1[C@H](C)CC[C@@H]([C@]1(C2)C)O)[C@H](C)C[C@@H]1[C@@H](C3)C(=C)C(=O)O1)C NPC123122 C22H36O4 364.26 0.6182 3.44 5.012 4 0 44.76 9 4 26 1 InChI=1S/C22H36O4/c1-13(2)15-8-11-21(5,25-14(3)23)18-16-12-20(4)9-7-10-22(6,26-20)19(24-16)17(15)18/h13,15-19H,7-12H2,1-6H3/t15-,16-,17-,18-,19-,20+,21-,22-/m1/s1 XBXWRLRZRQRZHE-UDWPLSEGSA-N CC(=O)O[C@]1(C)CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@]2(O[C@@](C1)(C)CCC2)C)C(C)C NPC123127 C12H12O5 236.07 0.1146 2.23 1.163 1 0 53.99 6 2 17 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(OC)c2c(c1OC)oc(=O)cc2 NPC123140 C27H25Br4N3O8 834.84 0.1145 2.78 6.03 8 3 144.78 18 4 42 2 InChI=1S/C27H25Br4N3O8/c1-39-23-18(30)11-27(41-13-19(23)31)25(37)22(34-42-27)26(38)33-6-2-8-40-24-16(28)9-14(10-17(24)29)5-7-32-12-15-20(35)3-4-21(15)36/h3-4,9-10,12-13,25,32,37H,2,5-8,11H2,1H3,(H,33,38)/t25-,27-/m1/s1 JGFXDUSJSHIVCW-XNMGPUDCSA-N COC1=C(Br)C[C@@]2(OC=C1Br)ON=C([C@H]2O)C(=O)NCCCOc1c(Br)cc(cc1Br)CCNC=C1C(=O)C=CC1=O NPC123141 C19H29NO3 319.21 -0.8455 3.11 5.494 4 1 58.89 10 3 23 1 InChI=1S/C19H29NO3/c1-3-4-5-9-12-15-16(21)20-19(17(22)23-18(15,19)2)13-14-10-7-6-8-11-14/h7,10,14-15H,3-6,8-9,11-13H2,1-2H3,(H,20,21)/t14-,15+,18+,19+/m1/s1 HRIJMKFCVROBTA-PDWMJMLSSA-N CCCCCC[C@H]1C(=N[C@@]2([C@@]1(C)OC2=O)C[C@H]1CCCC=C1)O NPC123153 C24H30O6 414.20 0.6959 3.44 4.136 5 1 85.97 11 4 30 0 InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1 VVJWDPJDEOTQOZ-AWAHEQQVSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C NPC123175 C18H20O3 284.14 -0.9087 3.11 3.818 1 2 49.69 6 3 21 0 InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18+ PIBJADPEZQHMQS-FRVJLOGJSA-N C[C@@H]1[C@H](O[C@H]([C@@H]1C)c1ccc(cc1)O)c1ccc(cc1)O NPC123177 C17H20O5 304.13 0.5603 2.78 1.291 5 0 69.67 5 3 22 0 InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1 DCNRYQODUSSOKC-JKSXDGAISA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NPC12319 C10H16O 152.12 2.4893 2.45 2.701 1 0 17.07 7 0 11 0 InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3 WTEVQBCEXWBHNA-UHFFFAOYSA-N O=CC=C(CCC=C(C)C)C NPC123194 C32H54 438.42 4.3906 4.98 13.669 0 0 0 14 4 32 1 InChI=1S/C32H54/c1-21(2)22(3)11-12-23(4)25-16-19-32(10)27-13-14-28-29(6,7)24(5)15-18-30(28,8)26(27)17-20-31(25,32)9/h21,23-25,28H,3,11-20H2,1-2,4-10H3/t23-,24+,25-,28?,30-,31-,32+/m1/s1 KBHVSNYZPRMDBJ-PCBLTFNCSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CCC2[C@]1(C)CC[C@@H](C2(C)C)C)C)C)C NPC123196 C20H24O5 344.16 -1.8405 3.11 2.638 2 3 86.99 13 2 25 0 InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,18,21,23-24H,4-5,9-10,13H2,1H3/t18-/m1/s1 WAHUIEHYVBLIER-GOSISDBHSA-N COc1cc(CC[C@H](CC(=O)CCc2ccc(cc2)O)O)ccc1O NPC123199 C58H94O25 1190.61 -5.2408 5.09 2.787 25 14 392.59 35 10 83 3 InChI=1S/C58H94O25/c1-24-34(62)45(81-48-41(69)35(63)27(60)21-74-48)44(72)50(77-24)82-46-36(64)28(61)22-75-51(46)80-33-12-13-55(6)31(54(33,4)5)11-14-57(8)32(55)10-9-25-26-19-53(2,3)15-17-58(26,18-16-56(25,57)7)52(73)83-49-43(71)40(68)38(66)30(79-49)23-76-47-42(70)39(67)37(65)29(20-59)78-47/h9,24,26-51,59-72H,10-23H2,1-8H3/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,55-,56+,57+,58-/m0/s1 BGKLFKHHSFCDKC-WMRAFNHZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@H]([C@@H]([C@H]5O[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)O)O NPC123202 C15H12O5 272.07 -1.0365 2.56 1.005 1 2 75.99 5 3 20 0 InChI=1S/C15H12O5/c1-7-3-10(17)14-12(20-7)5-8-4-9(16)6-11(19-2)13(8)15(14)18/h3-6,16,18H,1-2H3 KLKFLNXANXGSIT-UHFFFAOYSA-N COc1cc(O)cc2c1c(O)c1c(c2)oc(cc1=O)C NPC123204 C63H110O25 1266.73 -11.678 5.64 7.59 25 9 353.27 44 6 88 4 InChI=1S/C63H110O25/c1-10-13-22-29-40-30-24-18-16-15-17-19-25-31-41(65)82-54-50(74)61(87-55-46(70)44(68)35(6)77-62(55)81-40)79-37(8)52(54)86-63-57(83-42(66)32-26-21-20-23-28-39(64)27-14-11-2)56(88-59-48(72)45(69)43(67)34(5)76-59)53(38(9)80-63)85-60-49(73)47(71)51(36(7)78-60)84-58(75)33(4)12-3/h33-40,43-57,59-64,67-74H,10-32H2,1-9H3/t33-,34-,35+,36-,37-,38-,39+,40-,43-,44-,45+,46-,47-,48+,49+,50+,51-,52-,53-,54-,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1 LGUWRLBGQNAXKS-USOWJTJTSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)CCCCCC[C@@H](CCCC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)[C@H](CC)C)O NPC123208 C25H14O10 474.06 -2.2538 3.11 1.333 6 4 159.82 6 6 35 0 InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3 DMSAIYCKECUGHO-UHFFFAOYSA-N CC1=CC(=O)C2(O1)C(=Cc1c2cc(O)c(c1)O)c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O NPC123228 C20H22O4 326.15 -0.4599 3.22 3.976 1 2 66.76 11 2 24 0 InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+ JYHZFCAVESZNKO-HWKANZROSA-N COc1cc(CCC(=O)/C=C/CCc2ccc(cc2)O)ccc1O NPC123241 C21H24N2O2 336.18 0.1491 3.33 3.44 4 1 41.57 5 5 25 0 InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1 FNGGIPWAZSFKCN-ACRUOGEOSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cccc3 NPC123252 C24H36O7 436.25 -0.4903 3.33 1.499 7 3 113.29 12 4 31 0 InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1 RAIAYDWFSUQOBH-KNGCFTRFSA-N CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@@]31C[C@H](C(=C)[C@H]3O)C[C@@H]2O)C)O NPC123259 C34H22O22 782.06 -6.5602 2.78 -2.621 10 13 377.42 13 8 56 1 InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1 IQHIEHIKNWLKFB-ITTSEVFZSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O NPC12326 C39H30O13 706.17 -4.0744 4.32 5.329 3 8 215.83 14 8 52 2 InChI=1S/C39H30O13/c40-21-14-28(46)33-29(15-21)51-39(20-8-10-24(42)27(45)13-20)38(48)35(33)34-30(52-39)17-25(43)22-16-31(49-32(47)11-6-18-4-2-1-3-5-18)36(50-37(22)34)19-7-9-23(41)26(44)12-19/h1-15,17,31,35-36,38,40-46,48H,16H2/b11-6+/t31-,35-,36-,38-,39+/m1/s1 CUSOOPMZIJVVAK-FDHSEBRCSA-N O=C(O[C@@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@H]1c2c(O)cc(cc2O[C@@](O3)([C@@H]1O)c1ccc(c(c1)O)O)O)/C=C/c1ccccc1 NPC123273 C15H24O 220.18 -2.3626 3 6.919 0 1 20.23 10 1 16 1 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 NPC123319 C29H40O5 468.29 1.6212 4.1 4.146 5 1 88.51 12 4 34 0 InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18+,19-,20+,21+,28+,29-/m1/s1 DVORYMAGXQGBQK-HPRYJKPLSA-N C[C@@H](C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)C(=O)O NPC123323 C27H33NO4 435.24 0.6145 3.88 4.849 1 0 40.16 13 4 32 0 InChI=1S/C27H33NO4/c1-15-12-21(30-6)26-18(10-9-11-20(26)29-5)24(15)27-19-13-16(2)28(4)17(3)25(19)22(31-7)14-23(27)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17-/m0/s1 KKJVVBRCACGMIS-IRXDYDNUSA-N COc1cc(OC)c2c(c1c1c(C)cc(c3c1cccc3OC)OC)C[C@@H](N([C@H]2C)C)C NPC123357 C9H16O2 156.12 -0.0503 2.23 2.466 2 0 26.3 8 0 11 0 InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- LGTLDEUQCOJGFP-WAYWQWQTSA-N CC/C=CCCOC(=O)CC NPC123360 C20H24O4 328.17 2.7218 3.22 3.309 4 0 52.6 2 3 24 0 InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1 KTYZKXFERQUCPX-XGKXUXTPSA-N C/C/1=CCCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C NPC123395 C18H20N2O3 312.15 0.9117 2.89 1.091 5 0 51.66 5 4 23 0 InChI=1S/C18H20N2O3/c1-22-14-4-3-13-6-8-20-7-5-12-11-19-16(17(21)23-2)9-15(12)18(13,20)10-14/h3-4,6,9,11,14H,5,7-8,10H2,1-2H3/t14-,18-/m0/s1 KCJQBANVNQOQJT-KSSFIOAISA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(ncc1CC3)C(=O)OC NPC12344 C13H13NO3 231.09 -0.8477 2.45 1.187 3 3 73.32 4 3 17 0 InChI=1S/C13H13NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,12,14-15,17H,1-2H3/t12-/m0/s1 YVCJAXRJLMHQET-LBPRGKRZSA-N Oc1ccc2c(c1)[nH]c1c2C(=O)[C@@H](C1(C)C)O NPC123476 C19H18O2 278.13 0.0992 3.33 8.086 2 1 37.3 7 2 21 1 InChI=1S/C19H18O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,15,20H,12,14H2/b13-11+,18-15+ MJCANANSGRMBIC-COWYBJPUSA-N O=C(/C=C(C=Cc1ccccc1)/O)CCc1ccccc1 NPC123505 C15H20O4 264.14 -0.2514 2.67 0.361 4 1 59.06 4 4 19 0 InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1 BURHPZJXARNGQY-LACSLYJWSA-N CC1=C[C@H]2O[C@@H]3C[C@H]([C@]([C@]2(CC1=O)C)([C@@]13CO1)C)O NPC123506 C15H18O3 246.13 0.6598 2.78 2.18 2 2 57.53 7 2 18 0 InChI=1S/C15H18O3/c1-8(2)15(18)7-10(4)11-6-13(16)9(3)5-12(11)14(15)17/h5-8,16,18H,1-4H3/t15-/m1/s1 KXIUPESKOQTYRQ-OAHLLOKOSA-N CC([C@]1(O)C=C(C)c2c(C1=O)cc(c(c2)O)C)C NPC123522 C59H96O26 1220.62 -5.8246 5.09 2.224 26 15 412.82 37 10 85 3 InChI=1S/C59H96O26/c1-23-34(64)38(68)42(72)49(77-23)83-46-44(74)51(80-29(21-61)45(46)82-48-41(71)36(66)27(62)22-76-48)81-33-13-14-56(7)30(55(33,5)6)12-15-57(8)31(56)11-10-25-26-18-54(3,4)16-17-59(26,32(63)19-58(25,57)9)53(75)85-52-47(40(70)37(67)28(20-60)79-52)84-50-43(73)39(69)35(65)24(2)78-50/h10,23-24,26-52,60-74H,11-22H2,1-9H3/t23-,24-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,56-,57+,58+,59+/m0/s1 FFSDIOJIALCLSY-YLILBBIMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC123526 C20H20O6 356.13 -1.8128 3 2.13 2 1 66.38 5 5 26 0 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1 VBIRCRCPHNUJAS-NSMLZSOPSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC123544 C29H24O8 500.15 -2.4748 3.77 3.702 2 6 147.68 11 5 37 1 InChI=1S/C29H24O8/c30-18-7-1-15(2-8-18)13-21-24(33)22(14-16-3-9-19(31)10-4-16)29-23(25(21)34)26(35)27(36)28(37-29)17-5-11-20(32)12-6-17/h1-12,27-28,30-34,36H,13-14H2/t27-,28+/m0/s1 LHFMOLHENFWCMZ-WUFINQPMSA-N Oc1ccc(cc1)Cc1c(O)c(Cc2ccc(cc2)O)c(c2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)O NPC123559 C23H36O4 376.26 -2.8071 3.55 7.564 2 2 66.76 19 1 27 2 InChI=1S/C23H36O4/c1-3-4-10-14-23(27-19(2)24)15-12-9-7-5-6-8-11-13-20-16-21(25)18-22(26)17-20/h12,15-18,23,25-26H,3-11,13-14H2,1-2H3/b15-12-/t23-/m1/s1 OXFASGUJQBAINI-MGYADMTCSA-N CCCCC[C@@H](OC(=O)C)/C=CCCCCCCCc1cc(O)cc(c1)O NPC123669 C15H19NO 229.15 2.7809 2.89 3.843 2 1 32.59 9 0 17 0 InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9+,12-11- PSAKYIJFKFCZFO-PVHUKWJHSA-N C#CC#CCC/C=C/C=CC(=NCC(C)C)O NPC12367 C15H10O5 270.05 -1.8845 2.56 1.996 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H XADJWCRESPGUTB-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2)O)O NPC123704 C15H20O8 328.12 -2.5073 2.23 0.325 7 5 136.68 11 2 23 0 InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-5-8-3-1-2-4-9(8)17/h1-4,10,12-17,19-21H,5-7H2/t10-,12-,13+,14-,15+/m1/s1 JKAYPNQEJVZOMU-LFHLZQBKSA-N OC[C@H]1O[C@@H](OC(=O)CCc2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O NPC123714 C14H16O4 248.10 0.9077 2.56 1.998 1 3 77.76 9 1 18 0 InChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16-18H,1-3H3/b5-4+,7-6+ HTOGTGFTMLQGFO-YTXTXJHMSA-N C/C=C/C=C/C(=O)c1c(O)c(C)c(c(c1C)O)O NPC123722 C20H22O4 326.15 -0.4599 3.22 3.976 1 2 66.76 11 2 24 0 InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h3,5,7-9,11-14,22-23H,2,4,6,10H2,1H3/b5-3+ KEOOCMNDBQQASK-HWKANZROSA-N COc1cc(CC/C=C/C(=O)CCc2ccc(cc2)O)ccc1O NPC123726 C24H34O8 450.23 0.1291 3.22 -0.02 8 3 130.36 13 3 32 0 InChI=1S/C24H34O8/c1-11-17(31-12(2)25)8-15-18(32-13(3)26)7-14-10-24(6,19(28)9-16(14)27)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16-,17-,18-,19-,21+,24-/m0/s1 CYDOOPFWDIWLOT-VCEFLQQNSA-N CC(=O)O[C@H]1/C=C/2C[C@@](C)([C@H](C[C@@H]2O)O)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)O NPC123746 C18H37N5O10 483.25 -7.7833 1.79 -5.553 15 11 288.4 17 3 33 2 InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 SKKLOUVUUNMCJE-FQSMHNGLSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O NPC123761 C15H21NO6S 343.11 -0.7901 2.23 1.551 6 4 137.04 11 2 23 0 InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(20)23-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20)/t8-,11-,12+,13+,14-/m0/s1 RCDPXXDNDCJACU-CNJBRALLSA-N CSC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC12377 C17H14O5 298.08 -1.2306 2.78 2.55 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3 VFZIJLPRJAQGFO-UHFFFAOYSA-N COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)O NPC123796 C53H88O22 1076.58 -5.7198 4.87 1.376 22 14 357.06 33 9 75 3 InChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52(24,51)7/h8,23,25-47,54-67H,9-22H2,1-7H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49-,50-,51+,52+,53+/m0/s1 FUEJSDQPLRTIHO-BVWKTBKYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3C[C@@](C)(CO)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC123814 C18H39NO2 301.30 -5.7404 3.11 6.268 3 3 66.48 20 0 21 2 InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 OTKJDMGTUTTYMP-ZWKOTPCHSA-N CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O NPC123839 C14H12N2O2 240.09 -0.1588 2.56 3.269 4 1 54.98 4 3 18 0 InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3 CFXOOHNXLDSCHT-UHFFFAOYSA-N CCOC(=O)c1nccc2c1[nH]c1c2cccc1 NPC123848 C44H46Br4N8O12S4 1321.89 2.1976 3.22 7.604 8 12 442.84 43 4 72 3 InChI=1S/C44H46Br4N8O12S4/c45-29-15-23(1-3-37(29)57)19-33(53-65)41(61)49-5-9-69-71-11-7-51-43(63)35(55-67)21-25-13-27(39(59)31(47)17-25)28-14-26(18-32(48)40(28)60)22-36(56-68)44(64)52-8-12-72-70-10-6-50-42(62)34(54-66)20-24-2-4-38(58)30(46)16-24/h1-4,13-18,57-60,65-68H,5-12,19-22H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)/b53-33+,54-34+,55-35+,56-36+ VVFUCWCIWIOTJW-QEYYFATHSA-N O/N=C(/C(=NCCSSCCN=C(/C(=N/O)/Cc1ccc(c(c1)Br)O)O)O)Cc1cc(Br)c(c(c1)c1cc(C/C(=NO)/C(=NCCSSCCN=C(/C(=N/O)/Cc2ccc(c(c2)Br)O)O)O)cc(c1O)Br)O NPC123854 C32H48O5 512.35 3.4117 4.43 7.348 5 2 83.83 20 3 37 2 InChI=1S/C32H48O5/c1-19(2)21(5)10-11-22(29(35)36)28-26(33)18-32(8)25-13-12-23(20(3)4)30(6,16-15-27(34)37-9)24(25)14-17-31(28,32)7/h13-14,19,22-23,26,28,33H,3,5,10-12,15-18H2,1-2,4,6-9H3,(H,35,36)/t22-,23+,26-,28+,30+,31-,32+/m1/s1 WMPHZBWMRPCPKN-XNVOKYKKSA-N COC(=O)CC[C@@]1(C)[C@@H](CC=C2C1=CC[C@]1([C@@]2(C)C[C@H]([C@@H]1[C@H](C(=O)O)CCC(=C)C(C)C)O)C)C(=C)C NPC123855 C30H42O6 498.30 -0.2214 4.1 5.899 6 3 104.06 17 4 36 1 InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1 PDJLXCBLDTYKBP-URYFMOAVSA-N CCCCC/C=CC=CC(=O)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](O)C(=C3)C)C2=O)C NPC123859 C46H58N6O15 934.40 -5.3569 4.21 1.658 18 8 296.77 21 5 67 2 InChI=1S/C46H58N6O15/c1-23-40(58)49-30(21-53)44(62)50(3)31(17-25-7-12-28(64-6)13-8-25)42(60)48-24(2)43(61)52(5)33-18-26-9-14-29(15-10-26)65-35-20-27(19-32(41(59)47-23)51(4)45(33)63)11-16-34(35)66-46-39(57)38(56)37(55)36(22-54)67-46/h7-16,20,23-24,30-33,36-39,46,53-57H,17-19,21-22H2,1-6H3,(H,47,59)(H,48,60)(H,49,58)/t23-,24+,30+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1 FAHSQQJARZIARU-UZNTZRCOSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](CO)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC123880 C20H30O3 318.22 1.6227 3.33 4.527 3 1 49.83 8 3 23 0 InChI=1S/C20H30O3/c1-6-20(5)16(23-20)12-14-13(2)8-9-15-18(14,3)10-7-11-19(15,4)17(21)22/h6,14-16H,1-2,7-12H2,3-5H3,(H,21,22)/t14-,15+,16-,18+,19-,20-/m0/s1 WGURGXZGVSMKKG-ZYLYKIMZSA-N C=C[C@]1(C)O[C@H]1C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O NPC123886 C17H14O8 346.07 -2.7885 2.45 0.4 2 4 125.68 9 3 25 0 InChI=1S/C17H14O8/c1-23-16-10(20)3-7(4-11(16)21)15-17(24-2)14(22)13-9(19)5-8(18)6-12(13)25-15/h3-6,18-21H,1-2H3 MVJHAGLBHWPKLS-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O NPC123906 C12H12N2O2 216.09 0.1501 2.34 1.151 4 1 59.06 4 2 16 0 InChI=1S/C12H12N2O2/c1-6-7(2)14-5-8-11(6)10(15)4-9(13-3)12(8)16/h4-5,13H,1-3H3 SDLNCVBYFYLESJ-UHFFFAOYSA-N CNC1=CC(=O)c2c(C1=O)cnc(c2C)C NPC123908 C42H62O10 726.43 2.2874 4.98 6.376 10 0 131.5 35 2 52 2 InChI=1S/C42H62O10/c1-16-32-24(8)36(46)26(10)38(49-32)22(6)20-23(7)39(50-34(44)18-3)29(13)42(51-35(45)19-21(4)5)30(14)41-28(12)37(47)27(11)40(52-41)25(9)33(17-2)48-31(15)43/h20-22,25,29-30,33,39,42H,16-19H2,1-15H3/b23-20+/t22-,25+,29+,30+,33+,39+,42-/m1/s1 YBYLWJQWQYRXKJ-JIBIURQTSA-N CCC(=O)O[C@H]([C@@H]([C@H]([C@H](c1oc([C@H]([C@@H](OC(=O)C)CC)C)c(c(=O)c1C)C)C)OC(=O)CC(C)C)C)/C(=C/[C@H](c1oc(CC)c(c(=O)c1C)C)C)/C NPC123912 C27H42O4 430.31 0.8006 3.99 6.442 4 2 74.6 15 3 31 1 InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h15-19,21-22,28-29H,6-14H2,1-5H3/t18-,19-,21-,22+,26-,27+/m1/s1 CUXKHWOVNBHMCR-XUZVPHHTSA-N OCC[C@]1(C)[C@H](CC[C@H]1C1=CC(=O)C2=C[C@@H](CC[C@@]2(C1=O)C)O)[C@@H](CCCC(C)C)C NPC123948 C18H20O4 300.14 0.2606 3 4.338 0 0 36.92 10 2 22 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 NPC123954 C15H14O4 258.09 1.126 2.67 2.488 1 0 44.76 4 3 19 0 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 XYPWCJWXFYYGPA-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2cc2c1oc(=O)cc2 NPC123965 C30H50 410.39 8.5524 4.76 11.482 0 0 0 23 0 30 2 InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ YYGNTYWPHWGJRM-AAJYLUCBSA-N C/C(=CCC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/CC/C=C(/CCC=C(C)C)C NPC123976 C21H15N3O 325.12 -0.4722 3.33 4.397 3 1 50.8 3 5 25 0 InChI=1S/C21H15N3O/c1-25-13-6-7-15-16(8-10-22-19(15)12-13)20-21-17(9-11-23-20)14-4-2-3-5-18(14)24-21/h2-12,24H,1H3 LKOLZHSYTUIODN-UHFFFAOYSA-N COc1ccc2c(c1)nccc2c1nccc2c1[nH]c1c2cccc1 NPC123988 C22H26O10 450.15 -2.9169 2.78 0.982 7 6 166.14 15 3 32 1 InChI=1S/C22H26O10/c23-11-17-19(28)20(29)21(32-18(27)10-12-1-4-14(24)5-2-12)22(31-17)30-8-7-13-3-6-15(25)16(26)9-13/h1-6,9,17,19-26,28-29H,7-8,10-11H2/t17-,19-,20+,21-,22-/m1/s1 GTYGWPXLHJZXDF-MIUGBVLSSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)Cc1ccc(cc1)O NPC124005 C24H27N3O2 389.21 3.1972 3.55 5.659 5 3 80.97 11 3 29 1 InChI=1S/C24H27N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/b20-13- YXEBXGSIECYEQC-MOSHPQCFSA-N C=CC(c1[nH]c2c(c1/C=c/1\c(O)c(=C)nc1O)cc(cc2)CC=C(C)C)(C)C NPC12402 C22H16O6 376.09 -0.8126 3.22 0.598 2 4 115.06 7 5 28 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 Oc1cc(O)c2c3c1C(=O)C(c1c3c3c(C2=O)c(O)cc(c3c(c1)O)C)(C)C NPC124029 C33H37NO8 575.25 0.9717 4.1 5.71 9 1 121.25 11 6 42 1 InChI=1S/C33H37NO8/c1-20-10-8-14-23-30(20,2)27(41-28(37)21-11-6-5-7-12-21)26(36)32(4)31(23,3)24(16-33(42-32)17-25(35)39-19-33)40-29(38)22-13-9-15-34-18-22/h5-7,9-13,15,18,23-24,26-27,36H,8,14,16-17,19H2,1-4H3/t23-,24-,26-,27-,30-,31-,32-,33-/m0/s1 WFFUGMCEOIJHMN-GRTFKUIQSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)OC(=O)c1ccccc1)C NPC124030 C20H28O2 300.21 1.1099 3.44 5.353 1 1 29.46 6 4 22 1 InChI=1S/C20H28O2/c1-12(2)14-9-15-13(8-16(14)21)11-20-7-5-6-19(3,4)18(20)10-17(15)22-20/h8-9,12,17-18,21H,5-7,10-11H2,1-4H3/t17-,18-,20-/m0/s1 GEWCWNAWJXKTGO-BJLQDIEVSA-N CC(c1cc2[C@@H]3C[C@@H]4[C@@](O3)(Cc2cc1O)CCCC4(C)C)C NPC124038 C19H18O7 358.11 -1.8265 2.78 0.562 3 3 105.45 8 4 26 0 InChI=1S/C19H18O7/c1-19(23,8-20)14-6-10-12(25-14)7-13(24-2)15-16(22)9-4-3-5-11(21)17(9)26-18(10)15/h3-5,7,14,20-21,23H,6,8H2,1-2H3/t14-,19-/m1/s1 OKYQPZWHWUYPGE-AUUYWEPGSA-N OC[C@]([C@@H]1Oc2c(C1)c1oc3c(O)cccc3c(=O)c1c(c2)OC)(O)C NPC124053 C22H30O8 422.19 -1.2611 3 -0.271 8 3 122.52 8 5 30 0 InChI=1S/C22H30O8/c1-9-11-5-12(24)15-21(7-11,17(9)29-10(2)23)19(27)30-14-6-13(25)20(3,4)16-18(26)28-8-22(14,15)16/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13+,14+,15-,16-,17-,18-,21+,22+/m1/s1 ALIFBGCDGDBHLU-NOSYHTNISA-N CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31C(=O)O[C@@H]1[C@]4([C@@H]3[C@H](C2)O)CO[C@H]([C@@H]4C([C@H](C1)O)(C)C)O NPC124072 C12H15Br3O5 475.85 1.5683 1.9 3.664 5 0 61.83 13 1 20 0 InChI=1S/C12H15Br3O5/c1-4-5-7(19-6(2)16)8-9(13)12(18-3,11(14)15)20-10(8)17/h7,11H,4-5H2,1-3H3/t7-,12-/m1/s1 MSGJXJIOEUCWTA-JMCQJSRRSA-N CCC[C@H](C1=C(Br)[C@](OC1=O)(OC)C(Br)Br)OC(=O)C NPC124085 C21H22O5 354.15 0.2731 3.22 2.874 1 2 68.15 8 4 26 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 COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)O NPC124086 C40H27NO11 697.16 -4.7391 4.54 4.661 3 9 221.14 14 8 52 1 InChI=1S/C40H27NO11/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(51)23-15-31(49)29(47)13-21(23)35(37)36-22-14-30(48)32(50)16-24(22)40(52)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-50H,9-10H2 USHRRYVVGLGHAL-UHFFFAOYSA-N Oc1ccc(cc1)CCn1c2=C(c3ccc(c(c3)O)O)C(=O)c3c(c2c2c1=C(c1ccc(c(c1)O)O)C(=O)c1c2cc(c(c1)O)O)cc(c(c3)O)O NPC124112 C15H24O2 236.18 0.4383 2.89 3.033 2 2 40.46 8 2 17 0 InChI=1S/C15H24O2/c1-11-13-5-6-14(8-13)15(11,2)7-3-4-12(9-16)10-17/h4,13-14,16-17H,1,3,5-10H2,2H3/t13-,14+,15+/m0/s1 GDUPVLWBFYDTHE-RRFJBIMHSA-N OCC(=CCC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)CO NPC124149 C21H22O8 402.13 -1.7702 2.89 2.882 5 4 125.68 11 3 29 0 InChI=1S/C21H22O8/c1-12(22)28-18-11-27-21(20(26)19(18)25)29-17-9-14(8-16(24)10-17)3-2-13-4-6-15(23)7-5-13/h2-10,18-21,23-26H,11H2,1H3/b3-2+/t18-,19+,20-,21+/m1/s1 UMVYQMNABVJEMU-UOHLNVAWSA-N CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc(/C=C/c2ccc(cc2)O)cc(c1)O NPC124155 C28H32O13 576.18 -4.7359 3.11 0.207 9 7 204.83 15 5 41 1 InChI=1S/C28H32O13/c1-11-23(33)16(32)9-19(38-11)22-18(37-2)8-15(31)21-14(30)7-17(40-27(21)22)12-3-5-13(6-4-12)39-28-26(36)25(35)24(34)20(10-29)41-28/h3-8,11,16,19-20,23-26,28-29,31-36H,9-10H2,1-2H3/t11-,16+,19-,20-,23-,24-,25+,26-,28-/m1/s1 ZULIRTBISMVOJB-YZWJOIRQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c([C@H]2C[C@H](O)[C@@H]([C@H](O2)C)O)c(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC124172 C27H46O5 450.33 -1.6323 3.88 2.498 5 5 101.15 15 4 32 0 InChI=1S/C27H46O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-25,28-32H,5,7-14H2,1-4H3/t15-,16-,18+,19+,20+,21+,22+,23-,24+,25-,26+,27+/m1/s1 SJLLAOHWHAIKHM-YFCMGWRYSA-N OC[C@@H](CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C NPC124181 C25H34O8 462.23 1.6208 3.33 3.934 8 0 100.66 18 3 33 1 InChI=1S/C25H34O8/c1-14(2)7-20(26)29-11-17-12-30-24(33-22(28)9-16(5)6)23-18(17)10-19(25(23)13-31-25)32-21(27)8-15(3)4/h9-10,12,14-15,19,23-24H,7-8,11,13H2,1-6H3/t19-,23+,24-,25+/m0/s1 WZDQZUZGMJUYFF-ZZQRAECTSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]12CO1)OC(=O)CC(C)C)OC(=O)C=C(C)C)C NPC124183 C17H22O2 258.16 1.6894 3.11 4.207 2 2 40.46 10 0 19 0 InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-/t16-,17-/m0/s1 OLUQMFYBNOJBQQ-RCQSYPNMSA-N C=CCCCCC/C=C[C@@H](C#CC#C[C@H](C=C)O)O NPC124207 C30H44O5 484.32 2.2605 4.21 7.996 5 1 80.67 12 5 35 1 InChI=1S/C30H44O5/c1-18(2)13-20(31)14-19(3)21-9-10-28(6)23-8-7-22-26(4,25(33)34)17-35-24(32)15-30(22)16-29(23,30)12-11-27(21,28)5/h13,19,21-23H,7-12,14-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,26-,27-,28+,29+,30-/m1/s1 PGXOUBODVZDNTD-WPVJURGTSA-N CC(=CC(=O)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC(=O)OC[C@@]2(C)C(=O)O)C)C)C NPC124211 C29H38O8 514.26 0.6995 3.77 1.728 8 1 131.88 14 4 37 0 InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)/t14-,16-,18+,25-,27+,28+,29+/m1/s1 LTJSBYAKDOGXLX-JTJCPSTFSA-N CC(=O)O[C@@H]1C(=O)C2=C([C@]3([C@@]1(C)[C@H](CC3=O)[C@@H](CCC(=O)O)C)C)C(=O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C NPC12424 C36H36N2O5 576.26 0.2235 4.65 6.078 2 0 52.63 6 7 43 1 InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28+/m1/s1 SVMNNRZZJAFEJM-IZLXSDGUSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@@H](C2)N(C)CCc5cc4Oc1c(c3)OC NPC124246 C43H66O10 742.47 0.6483 5.09 4.087 10 2 153.5 17 4 53 0 InChI=1S/C43H66O10/c1-24(2)30-21-34(45)27(5)13-11-12-25(3)19-35(46)33-20-28(6)31-22-39(52-29(7)44)42(9,50)38-16-17-41(8,49)37(53-38)15-14-26(4)18-32(31)43(33,23-36(30)47)40(48)51-10/h18,24-25,27,30,32-33,37-39,49-50H,11-17,19-23H2,1-10H3/b26-18+/t25-,27+,30-,32-,33+,37-,38+,39-,41+,42+,43-/m0/s1 UROKSVWMMOVQRB-YCQUQOSKSA-N COC(=O)[C@@]12CC(=O)[C@@H](CC(=O)[C@H](C)CCC[C@@H](CC(=O)[C@H]2CC(=C2[C@@H]1/C=C(C)/CC[C@@H]1O[C@@H]([C@@]([C@H](C2)OC(=O)C)(C)O)CC[C@@]1(C)O)C)C)C(C)C NPC124269 C23H26O4 366.18 1.4615 3.55 6.555 1 2 66.76 13 2 27 1 InChI=1S/C23H26O4/c1-16(2)8-7-9-17(3)12-13-27-19-14-20(24)22(21(25)15-19)23(26)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,24-25H,7,9,13H2,1-3H3/b17-12+ CPWFSCYLMXLCDK-SFQUDFHCSA-N C/C(=CCOc1cc(O)c(c(c1)O)C(=O)c1ccccc1)/CCC=C(C)C NPC124276 C15H14N2O3 270.10 0.2263 2.56 1.932 5 0 61.19 5 3 20 0 InChI=1S/C15H14N2O3/c1-4-20-15-8(2)13(18)10-5-6-17-9(3)16-7-11(17)12(10)14(15)19/h5-7H,4H2,1-3H3 WTVDYUNSMHFLEA-UHFFFAOYSA-N CCOC1=C(C)C(=O)c2c(C1=O)c1cnc(n1cc2)C NPC124289 C15H24O3 252.17 0.7404 2.78 1.151 3 2 57.53 6 2 18 0 InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1 TXIKNNOOLCGADE-OSRDXIQISA-N CC(=C1C[C@H]2[C@H]([C@@](CC1=O)(C)O)CC[C@@]2(C)O)C NPC12429 C19H26ClNO 319.17 1.4332 3.22 7.181 2 1 32.59 13 1 22 1 InChI=1S/C19H26ClNO/c1-2-9-18(16-20)12-7-4-8-13-19(22)21-15-14-17-10-5-3-6-11-17/h3-7,10-11,16H,2,8-9,12-15H2,1H3,(H,21,22)/b7-4+,18-16+ OJYMBSRQFFWVDQ-DYLVBWQHSA-N CCC/C(=CCl)/C/C=C/CCC(=NCCc1ccccc1)O NPC124296 C48H76O19 956.50 -4.2962 4.65 3.6 19 11 312.05 28 8 67 2 InChI=1S/C48H76O19/c1-20-10-15-47(43(61)67-40-36(57)34(55)32(53)25(19-50)64-40)16-17-48(42(59)60)23(29(47)21(20)2)8-9-27-45(6)13-12-28(44(4,5)26(45)11-14-46(27,48)7)65-41-37(58)38(30(51)22(3)62-41)66-39-35(56)33(54)31(52)24(18-49)63-39/h8,20-22,24-41,49-58H,9-19H2,1-7H3,(H,59,60)/t20-,21+,22-,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,45+,46-,47+,48-/m1/s1 AYUPCUGXBHAUAL-NCYGRLIXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124300 C20H20N2O7 400.13 -1.696 2.67 1.798 8 3 131.23 9 4 29 0 InChI=1S/C20H20N2O7/c1-9-16(23)17(24)18(25)20(28-9)29-13-8-4-7-12-15(13)22-11-6-3-5-10(14(11)21-12)19(26)27-2/h3-9,16-18,20,23-25H,1-2H3/t9-,16-,17+,18+,20-/m0/s1 DQMHWXICIWIMRA-WZHKTHIMSA-N COC(=O)c1cccc2c1nc1cccc(c1n2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC124302 C21H21NO6 383.14 -0.2155 3 2.577 3 0 66.46 6 5 28 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 COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2 NPC124313 C19H13NO5 335.08 -0.6701 2.89 1.754 2 0 66.88 4 5 25 0 InChI=1S/C19H13NO5/c1-22-10-6-11-15(12(7-10)23-2)16-14-9(3-4-20-17(14)18(11)21)5-13-19(16)25-8-24-13/h3-7H,8H2,1-2H3 UMPOYLHHDRUHOO-UHFFFAOYSA-N COc1cc(OC)cc2c1c1c3OCOc3cc3c1c(C2=O)ncc3 NPC124358 C34H61N3O2 543.48 -0.7114 4.65 7.148 5 4 87.38 20 4 39 2 InChI=1S/C34H61N3O2/c1-23(2)30(38)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)39)37-20-8-19-36-18-7-6-17-35/h24-29,31-32,36-37,39H,1,6-22,35H2,2-5H3/t24-,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1 YEKXNRKKBNWRAG-ZKOIBESGSA-N NCCCCNCCCN[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)C(=C)C)C)C)O)C NPC124359 C15H24N2O2 264.18 -2.3449 2.67 0.471 4 1 43.78 1 4 19 0 InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1 VQYBAEAOOJBSTR-QHSBEEBCSA-N O=C1CCC[C@H]2N1C[C@]1(O)CCCN3[C@@H]1[C@@H]2CCC3 NPC124365 C16H12O5 284.07 -0.858 2.67 0.972 2 2 83.83 5 3 21 0 InChI=1S/C16H12O5/c1-7-6-10(18)12-13(16(7)21-2)14(19)8-4-3-5-9(17)11(8)15(12)20/h3-6,17-18H,1-2H3 NNCFIAAUBKRACV-UHFFFAOYSA-N COc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O NPC124374 C27H40O7 476.28 1.0498 3.66 3.224 7 1 99.13 15 3 34 0 InChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3/t18-,19-,20-,23-,24-,25-,27-/m0/s1 CIQZPTJELMJHRG-ZNQIWVDCSA-N CCC(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2O)C)OC(=O)C)(C)C)C NPC12438 C18H36O3 300.27 -4.4347 3.11 6.695 3 1 46.53 19 0 21 2 InChI=1S/C18H36O3/c1-21-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19/h19H,2-17H2,1H3 UVIQCJHXPJPAOJ-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCC(=O)OC NPC124382 C15H21NO 231.16 1.7371 2.89 4.287 2 1 32.59 10 0 17 0 InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11+ YKYOIMJLSMZUBA-VAWYXSNFSA-N CC(CN=C(/C=C/CCCCC#CC#C)O)C NPC124384 C24H42N2O 374.33 0.8336 3.77 7.425 3 1 35.83 9 4 27 1 InChI=1S/C24H42N2O/c1-16(25-15-27)20-8-9-21-19-7-6-17-14-18(26(4)5)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1 UVZXIKHRPFCSKF-NLGFINLOSA-N OC=N[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C)C NPC124433 C16H19NO3 273.14 -1.0986 2.78 0.823 2 2 50.72 3 4 20 0 InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13+,16+/m1/s1 AIXQQSTVOSFSMO-FFSVYQOJSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)C=C[C@H](C1)O NPC124436 C7H8O 108.06 0.1817 2.12 2.367 0 1 20.23 2 1 8 0 InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 IWDCLRJOBJJRNH-UHFFFAOYSA-N Cc1ccc(cc1)O NPC124452 C17H20O4 288.14 -1.1874 2.89 3.442 0 2 58.92 10 2 21 0 InChI=1S/C17H20O4/c1-20-14-8-7-13(15(18)11-14)5-3-4-12-6-9-17(21-2)16(19)10-12/h6-11,18-19H,3-5H2,1-2H3 GDCSYNUJDYRGRF-UHFFFAOYSA-N COc1ccc(c(c1)O)CCCc1ccc(c(c1)O)OC NPC124467 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-11-6-7-14(23-2)12(8-11)15-9-13(21)18-19(26-5)16(24-3)10-17(25-4)20(18)27-15/h6-10H,1-5H3 CQPMEFLLFKGIJL-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)c(OC)cc(c2OC)OC)OC NPC124470 C20H16O10 416.07 -1.1432 2.56 2.629 5 3 148.82 12 3 30 0 InChI=1S/C20H16O10/c1-8-4-9-5-12(21)15(17(23)14(9)19(25)29-8)20(26)30-13-7-10(27-2)6-11(16(13)22)18(24)28-3/h4-7,21-23H,1-3H3 RFIFNISZAQAYIG-UHFFFAOYSA-N COc1cc(OC(=O)c2c(O)cc3c(c2O)c(=O)oc(c3)C)c(c(c1)C(=O)OC)O NPC124478 C21H20O9 416.11 -3.823 2.78 0.4 6 6 156.91 9 4 30 1 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 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O NPC124512 C20H30O5 350.21 -0.3281 3.11 2.913 5 3 86.99 8 3 25 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 OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1[C@H](O)COC1=O)C NPC124542 C17H20N2O 268.16 -1.3383 3 3.366 2 1 36.36 4 3 20 0 InChI=1S/C17H20N2O/c20-17-9-2-1-6-15(17)13-19-11-4-3-8-16(19)14-7-5-10-18-12-14/h1-2,5-7,9-10,12,16,20H,3-4,8,11,13H2/t16-/m0/s1 QKGCWXDVBXIISA-INIZCTEOSA-N Oc1ccccc1CN1CCCC[C@H]1c1cccnc1 NPC124544 C32H50O4 498.37 1.6225 4.54 9.157 4 1 55.76 15 6 36 1 InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1 ZACJGBOXIXVNST-WYANDTGISA-N COC(=O)[C@]1(C)[C@@H](O)C[C@H]2[C@]34[C@H]1CC[C@@H]1[C@@]4(C3)[C@H](O2)C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C NPC124549 C37H59BrN4O8 766.35 -1.0775 4.1 5.192 12 1 146.12 20 2 50 2 InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1 WWYBIFCBAWCPFI-AVCHBABLSA-N BrC#CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)[C@H](CC)C NPC124554 C38H62N4O8 702.46 -1.8786 4.32 5.012 12 1 146.12 21 2 50 2 InChI=1S/C38H62N4O8/c1-13-16-17-20-28-26(10)33(43)39-29(22(4)5)35(45)40(11)30(23(6)7)37(47)50-32(25(9)15-3)36(46)42-21-18-19-27(42)34(44)41(12)31(24(8)14-2)38(48)49-28/h1,22-32H,14-21H2,2-12H3,(H,39,43)/t24-,25-,26-,27-,28+,29-,30-,31-,32-/m0/s1 IAJYQKUPYJPDLQ-QLLVAUIFSA-N C#CCCC[C@H]1OC(=O)[C@H]([C@H](CC)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)[C@H](CC)C NPC124576 C7H8O 108.06 -0.0518 2.12 2.563 0 0 9.23 2 1 8 0 InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 RDOXTESZEPMUJZ-UHFFFAOYSA-N COc1ccccc1 NPC124586 C18H22O9 382.13 0.089 2.45 1.444 9 0 117.73 14 2 27 0 InChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17-,18+/m0/s1 WSMOXQBLJXEQNX-GMHYHFCSSA-N CC(=O)O[C@H]([C@H](OC(=O)C)/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C)C NPC12461 C26H28O6 436.19 -0.2444 3.66 5.141 1 2 85.22 8 5 32 1 InChI=1S/C26H28O6/c1-25(2)8-5-9-26(3)22(25)11-15-20(30-4)13-21-23(24(15)32-26)18(29)12-19(31-21)14-6-7-16(27)17(28)10-14/h6-7,10,12-13,22,27-28H,5,8-9,11H2,1-4H3/t22-,26+/m0/s1 DVUORASKJFBCTF-BKMJKUGQSA-N COc1cc2oc(cc(=O)c2c2c1C[C@H]1C(C)(C)CCC[C@]1(O2)C)c1ccc(c(c1)O)O NPC124626 C36H36N2O8 624.25 -2.225 4.32 4.321 4 6 161.07 19 5 46 2 InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/t33-,34-/m1/s1 XYTYRVFKBJENPE-KKLWWLSJSA-N COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)OC)O)C(=NCCc1ccc(cc1)O)O NPC124636 C24H22N4O2S 430.15 1.2977 3.33 4.128 6 3 115.4 8 5 31 0 InChI=1S/C24H22N4O2S/c1-13(2)11-18(29)25-9-8-16-21-20-15(14-5-3-4-6-17(14)27-21)7-10-26-22(20)23-24(16)31-12-19(30)28-23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,25,29)(H,28,30) HYPFBWXPSYPBCL-UHFFFAOYSA-N CC(=CC(=NCCc1c2SCC(=Nc2c2c3c1[nH]c1ccccc1c3ccn2)O)O)C NPC124657 C18H19NO3 297.14 -0.3985 3 0.81 2 1 41.93 4 5 22 0 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 ZKLXUUYLEHCAMF-UUWFMWQGSA-N COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O NPC124658 C32H31NO8 557.20 2.7707 3.99 6.305 3 0 114.2 10 5 41 1 InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14+/t22-/m1/s1 CNCKKGCRDGSHDH-RKTZXBDWSA-N O=C/C/1=C/[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O NPC124676 C40H62O7 654.45 -1.8572 5.09 8.789 7 2 110.13 28 4 47 2 InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/b15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1 CUEBPOLGBRSPMP-WIVYDGDASA-N CCCCCCCC/C=CCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O NPC124677 C45H72O17 884.48 -4.6745 4.54 1.504 17 9 255.91 22 9 62 2 InChI=1S/C45H72O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-38(61-40-35(52)33(50)31(48)21(3)57-40)36(53)37(28(17-46)59-41)60-39-34(51)32(49)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3/t19-,20+,21+,22-,24+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-/m1/s1 NABPSKKFOWENEB-KUYDPMQHSA-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@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC124690 C32H45NO10 603.30 -4.4156 3.77 1.209 11 4 147.38 18 7 43 1 InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1 DHJXZSFKLJCHLH-KYSNEVMMSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC NPC124703 C30H46O3 454.34 2.3528 4.43 7.982 3 1 46.53 8 6 33 1 InChI=1S/C30H46O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-22,31H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,22+,26-,27+,28-,29-,30-/m0/s1 VQUPEZXRIUOIJE-XDPQSBAJSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C NPC124712 C7H8O3 140.05 -0.9724 1.9 0.426 0 2 49.69 4 1 10 0 InChI=1S/C7H8O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3 LAQYHRQFABOIFD-UHFFFAOYSA-N COc1cc(O)ccc1O NPC124714 C18H16O6 328.09 -1.2824 2.78 2.106 1 1 74.22 8 3 24 0 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-14-8-13(19)17(22-2)18(23-3)15(14)16(12)20/h4-9,19H,1-3H3 CHDLFAIVPUPGAT-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)O)OC NPC124729 C22H24O7 400.15 -1.0721 3.11 3.526 3 3 105.45 13 3 29 0 InChI=1S/C22H24O7/c1-22(2,28-4)10-9-14-15(23)11-16(24)17-18(25)19(26)20(29-21(14)17)12-5-7-13(27-3)8-6-12/h5-8,11,23-24,26H,9-10H2,1-4H3 YUCRNUHJPUHOKK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(CCC(OC)(C)C)c(O)cc(c2c(=O)c1O)O NPC124747 C25H22O10 482.12 -3.1933 3.11 1.021 3 6 166.14 11 5 35 1 InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19+,24+/m0/s1 XECJBJHITROSPL-WSONZKGWSA-N COC(=O)C[C@@H]1c2c(cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)Oc2c1cc(O)c(c2)O NPC124776 C13H17I2NO3 488.93 0.6391 2.23 2.333 2 0 49.36 12 1 19 0 InChI=1S/C13H17I2NO3/c1-16(2,3)11(13(17)18)7-8-5-9(14)12(19-4)10(15)6-8/h5-6,11H,7H2,1-4H3/t11-/m1/s1 KUAOAGSKKMAQQJ-LLVKDONJSA-N COc1c(I)cc(cc1I)C[C@@H]([N+](C)(C)C)C(=O)[O-] NPC124780 C22H24O5 368.16 0.1685 3.33 3.438 2 1 64.99 10 3 27 0 InChI=1S/C22H24O5/c1-13(2)16(23)10-15-19(25-3)12-20(26-4)21-17(24)11-18(27-22(15)21)14-8-6-5-7-9-14/h5-9,12,16,18,23H,1,10-11H2,2-4H3/t16-,18-/m0/s1 RKAXZSIBGORDGB-WMZOPIPTSA-N COc1cc(OC)c2c(c1C[C@@H](C(=C)C)O)O[C@@H](CC2=O)c1ccccc1 NPC124784 C16H12O6 300.06 -1.9363 2.56 1.123 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-7,17-19H,1H3 VOCATNAJXJSCLN-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1O)O NPC124802 C19H25NO 283.19 -0.3827 3.33 4.303 1 1 23.47 3 4 21 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 NPC124828 C64H92O26 1276.59 -4.6421 5.64 5.875 25 12 403.34 38 10 90 4 InChI=1S/C64H92O26/c1-28-40(69)42(71)46(75)54(82-28)89-52-48(77)49(86-39(68)17-12-30-10-13-31(81-9)14-11-30)29(2)83-56(52)90-58(80)64-23-22-59(3,4)24-33(64)32-15-16-36-60(5)20-19-38(61(6,27-66)35(60)18-21-62(36,7)63(32,8)25-37(64)67)85-57-51(45(74)44(73)50(87-57)53(78)79)88-55-47(76)43(72)41(70)34(26-65)84-55/h10-15,17,27-29,33-38,40-52,54-57,65,67,69-77H,16,18-26H2,1-9H3,(H,78,79)/b17-12+/t28-,29+,33-,34+,35+,36+,37+,38-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,54-,55-,56-,57+,60-,61-,62+,63+,64+/m0/s1 OZOKLZWUTXESGO-BBHDCDGUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OC(=O)/C=C/c2ccc(cc2)OC)O)C)C)[C@@H]([C@H]([C@H]1O)O)O NPC124842 C24H34O4 386.25 1.3621 3.66 6.999 2 1 55.76 11 3 28 1 InChI=1S/C24H34O4/c1-15-8-7-9-20-23(15,3)11-10-16(2)24(20,4)14-18-12-17(22(26)28-6)13-19(27-5)21(18)25/h12-13,16,20,25H,1,7-11,14H2,2-6H3/t16-,20+,23+,24+/m0/s1 IUAWHNABWNAJNV-WMTHZFDFSA-N COc1cc(cc(c1O)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCCC2=C)C)C(=O)OC NPC124849 C12H18N2O3 238.13 -0.2495 2.23 3.272 5 2 82.25 9 1 17 0 InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/t8-/m0/s1 KQPKPCNLIDLUMF-QMMMGPOBSA-N CCC[C@@H](C1(CC=C)C(=NC(=O)N=C1O)O)C NPC124851 C20H32 272.25 4.4631 3.66 7.893 0 0 0 10 1 20 1 InChI=1S/C20H32/c1-8-20(7)13-12-18(14-19(20)16(4)5)17(6)11-9-10-15(2)3/h8,11,18-19H,1-2,4,9-10,12-14H2,3,5-7H3/b17-11-/t18-,19+,20-/m0/s1 DAGCNSBIYQRVRH-XEHYYXMLSA-N C=C[C@@]1(C)CC[C@@H](C[C@@H]1C(=C)C)/C(=CCCC(=C)C)/C NPC124878 C69H110O25 1338.73 -9.4728 6.3 12.263 25 7 339.11 43 7 94 4 InChI=1S/C69H110O25/c1-10-12-14-15-17-21-29-35-47(71)89-63-62(94-65-53(77)51(75)49(73)39(5)81-65)58(91-66-54(78)59(56(41(7)83-66)90-64(80)38(3)4)88-48(72)37-36-44-30-25-23-26-31-44)43(9)85-69(63)92-57-42(8)84-67-55(79)60(57)87-46(70)34-28-22-19-16-18-20-27-33-45(32-24-13-11-2)86-68-61(93-67)52(76)50(74)40(6)82-68/h23,25-26,30-31,36-43,45,49-63,65-69,73-79H,10-22,24,27-29,32-35H2,1-9H3/b37-36+/t39-,40+,41-,42-,43-,45-,49-,50-,51+,52-,53+,54+,55+,56-,57-,58-,59-,60-,61+,62+,63+,65-,66-,67-,68-,69-/m0/s1 ZBJCKZGRNIECHV-XCUAYSHFSA-N CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)C(C)C)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@H]([C@H](O1)C)O)CCCCC)O NPC124881 C15H18O4 262.12 0.1953 2.67 0.192 4 1 55.76 3 3 19 0 InChI=1S/C15H18O4/c1-7-4-5-9-8(2)13(16)18-11(9)12-14(3)6-10(19-14)15(7,12)17/h4,9-12,17H,2,5-6H2,1,3H3/t9-,10-,11+,12-,14+,15+/m0/s1 LDGHSQJVMCMJNB-MDFWMIKMSA-N O=C1O[C@@H]2[C@H](C1=C)CC=C([C@@]1([C@@H]2[C@@]2(C)C[C@@H]1O2)O)C NPC124886 C3H5NO4 119.02 0.2425 1.24 -0.278 2 1 80.44 5 0 8 0 InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) WBLZUCOIBUDNBV-UHFFFAOYSA-N OC(=O)CCN(=O)=O NPC1249 C17H14O4 282.09 0.0108 2.89 2.665 2 0 52.6 5 3 21 0 InChI=1S/C17H14O4/c1-9-7-11-15(13(8-9)21-3)17(19)14-10(16(11)18)5-4-6-12(14)20-2/h4-8H,1-3H3 LODCICIWBUFMMY-UHFFFAOYSA-N COc1cc(C)cc2c1C(=O)c1c(C2=O)cccc1OC NPC124916 C12H12O5 236.07 -0.0117 2.23 1.971 3 1 72.83 8 1 17 0 InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+ IHKNVZISLLDMOR-GQCTYLIASA-N COc1cc(/C=C/C(=O)O)ccc1OC(=O)C NPC124920 C37H47BrN4O6 722.27 0.3816 4.32 6.798 9 4 147.81 14 4 48 1 InChI=1S/C37H47BrN4O6/c1-7-29-37(47)42(6)32(19-28-27-10-8-9-11-30(27)39-34(28)38)36(46)41-31(25-12-14-26(43)15-13-25)20-33(44)48-24(5)18-22(3)16-21(2)17-23(4)35(45)40-29/h8-16,22-24,29,31-32,39,43H,7,17-20H2,1-6H3,(H,40,45)(H,41,46)/b21-16+/t22-,23-,24-,29-,31+,32+/m0/s1 WZBSTYSFQCNXMX-RDHKBRSVSA-N CC[C@@H]1N=C(O)[C@@H](C)C/C(=C/[C@H](C)C[C@@H](OC(=O)C[C@@H](N=C([C@H](N(C1=O)C)Cc1c(Br)[nH]c2c1cccc2)O)c1ccc(cc1)O)C)/C NPC124927 C20H30O4 334.21 1.948 3.22 3.285 4 1 55.76 7 2 24 0 InChI=1S/C20H30O4/c1-13(2)19-10-11-20(24-23-19)14(12-19)6-7-15-17(3,16(21)22)8-5-9-18(15,20)4/h12-13,15H,5-11H2,1-4H3,(H,21,22)/t15-,17+,18-,19+,20-/m0/s1 OOHFJWCHEFCJDC-ZMHJYQQXSA-N CC([C@]12CC[C@]3(OO1)C(=C2)CC[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)O)C NPC124963 C8H16O6 208.09 -1.8545 1.68 -1.184 6 4 99.38 8 1 14 0 InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1 WYUFTYLVLQZQNH-CBQIKETKSA-N CCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC125033 C36H46O12 670.30 -0.9401 4.1 5.863 12 1 168.8 22 5 48 3 InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1 XCYFSKKZKGHHRG-BZCIOZDJSA-N CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)c1ccccc1)[C@]1(COC(=O)C)[C@H](OC(=O)C)C[C@H]3[C@@H]([C@H]1[C@](C2=O)(C)OC(=O)C)C3(C)C)O NPC125039 C25H22O10 482.12 -3.3761 3.11 0.66 3 5 155.14 10 5 35 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 NPC125053 C18H18O8 362.10 -1.087 2.56 2.255 8 0 103.96 10 4 26 0 InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1 ASAWUXMEXFAFMU-DBDULZNHSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2O[C@H]2[C@@H]2[C@@]1(COC(=O)c1ccccc1)O2 NPC125062 C16H12O7 316.06 -2.3927 2.45 1.471 2 4 116.45 7 3 23 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)c1oc2cc(O)cc(c2c(=O)c1O)O NPC125076 C12H17N4OS.ClH 265.11 -2.3748 2.12 0.641 4 3 100.59 7 2 18 0 InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 MYVIATVLJGTBFV-UHFFFAOYSA-M OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C.[Cl-] NPC125077 C35H52O13 680.34 -3.638 3.88 0.897 13 6 201.67 15 7 48 2 InChI=1S/C35H52O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,16-17,19-25,27-32,36,38,40-43H,3-10,12-15H2,1-2H3/t17-,19+,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31+,32+,33-,34-,35+/m1/s1 DNLXAKKKWMFLON-WPXBXLIQSA-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)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC125106 C35H40O10 620.26 -0.402 4.21 8.62 10 1 134.66 18 5 45 2 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 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 NPC125122 C20H30O2 302.22 -0.3488 3.44 5.548 2 2 40.46 15 0 22 2 InChI=1S/C20H30O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,15-22H,5-14H2/b17-15+,18-16+/t19-,20-/m1/s1 JVVMUHJDTNMVHZ-AZBDOTAUSA-N O[C@@H](/C=C/CCCCCCCCCC/C=C/[C@@H](C#C)O)C#C NPC125134 C21H22O5 354.15 -0.2434 3.22 3.635 1 0 53.99 7 4 26 0 InChI=1S/C21H22O5/c1-11-12(2)21(22)15-9-19-18(25-10-26-19)8-14(15)20(11)13-5-6-16(23-3)17(7-13)24-4/h5-9,11-12,20H,10H2,1-4H3/t11-,12+,20-/m1/s1 QJKIOLPHXOZLDC-XAAFQQQXSA-N COc1cc(ccc1OC)[C@H]1[C@H](C)[C@H](C)C(=O)c2c1cc1OCOc1c2 NPC12514 C8H15NO4 189.10 -2.3448 1.79 -1.792 5 4 84.16 5 2 13 0 InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1 AIQMLBKBQCVDEY-FMDGEEDCSA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@H]2O)O NPC125142 C50H84O25 1084.53 -3.8916 4.21 -1.619 25 15 395.75 45 5 75 3 InChI=1S/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15-/t25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+/m0/s1 NFBYZSYLZUMCFV-VZDZUNMMSA-N C=C[C@@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)(CC/C=C(/CC/C=C(/CC/C=C(CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)/C)C)C)C NPC125144 C7H7NO 121.05 -0.1505 2.01 3.323 0 1 32.59 2 1 9 0 InChI=1S/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H/b8-6- VTWKXBJHBHYJBI-VURMDHGXSA-N O/N=Cc1ccccc1 NPC125153 C17H22O4 290.15 0.8043 2.89 3.143 3 1 63.6 9 2 21 0 InChI=1S/C17H22O4/c1-16(2)13(9-10-17(16,3)15(19)20)14(18)11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,19,20)/t13-,17+/m0/s1 JZMUCLZEZUFWDA-SUMWQHHRSA-N COc1ccc(cc1)C(=O)[C@@H]1CC[C@](C1(C)C)(C)C(=O)O NPC125164 C10H12O6 228.06 -1.3973 1.9 -1.325 6 1 82.06 2 3 16 0 InChI=1S/C10H12O6/c11-3-10-2-7(13)16-8(10)9(5-15-10)1-6(12)14-4-9/h8,11H,1-5H2/t8-,9-,10+/m0/s1 TVSNWZPMYISSOD-LPEHRKFASA-N OC[C@]12OC[C@@]3([C@@H]2OC(=O)C1)COC(=O)C3 NPC125180 C20H30O4 334.21 0.3524 3.22 2.389 4 3 77.76 7 3 24 0 InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16-,17-,20+/m0/s1 SDBITTRHSROXCY-SVSKDHLKSA-N C=C1CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@H]1O)[C@@H](O)[C@H](C2)C)O)C NPC125181 C73H105BrN18O21S 1680.66 -4.7054 4.98 2.529 39 18 634.95 61 6 114 3 InChI=1S/C73H105BrN18O21S/c1-36(2)55(86-65(103)52-20-14-28-91(52)68(106)47(83-59(97)38(5)80-35-93)30-40-21-23-42(74)24-22-40)66(104)89-58(73(7,8)9)67(105)82-46(31-41-33-79-44-17-12-11-16-43(41)44)61(99)81-45(18-13-27-78-72(76)77)60(98)85-49(34-114(110,111)112)62(100)88-57-39(6)113-71(109)48(32-54(95)96)84-64(102)51-19-15-29-92(51)70(108)56(37(3)4)87-63(101)50(25-26-53(75)94)90(10)69(57)107/h11-12,16-17,21-24,33,35-39,45-52,55-58,79H,13-15,18-20,25-32,34H2,1-10H3,(H2,75,94)(H,80,93)(H,81,99)(H,82,105)(H,83,97)(H,84,102)(H,85,98)(H,86,103)(H,87,101)(H,88,100)(H,89,104)(H,95,96)(H4,76,77,78)(H,110,111,112)/t38-,39-,45+,46-,47+,48-,49-,50+,51+,52+,55-,56-,57+,58-/m1/s1 JYQSNSNXXDQETE-PARQPDGVSA-N OC=N[C@@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@@H](C(=N[C@@H](C(C)(C)C)C(=N[C@@H](C(=N[C@H](C(=N[C@@H](C(=N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(=O)O)N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C([C@@H](N(C1=O)C)CCC(=N)O)O)C(C)C)O)CS(=O)(=O)O)O)CCCNC(=N)N)O)Cc1c[nH]c2c1cccc2)O)O)C(C)C)O)Cc1ccc(cc1)Br)O)C NPC125182 C22H34O5 378.24 -0.1979 3.33 4.203 4 2 79.9 12 3 27 0 InChI=1S/C22H34O5/c1-14-18(27-15(2)23)17(24)19-20(3,4)9-6-10-21(19,5)22(14,25)11-7-16-8-12-26-13-16/h8,12-14,17-19,24-25H,6-7,9-11H2,1-5H3/t14-,17-,18-,19+,21+,22-/m1/s1 OHKZHNNMXGIQQN-PHCOHBDUSA-N CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C NPC125226 C20H28O 284.21 0.9488 3.55 8.36 1 0 17.07 6 3 21 1 InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1 YCLCHPWRGSDZKL-SLFFLAALSA-N O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NPC125252 C8H8O3 152.05 -0.0581 2.01 2.587 2 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11) HCJMNOSIAGSZBM-UHFFFAOYSA-N OC(=O)c1c(C)cccc1O NPC125253 C34H68N2O8 632.50 -9.9325 4.1 6.306 10 7 188.72 37 1 44 3 InChI=1S/C34H68N2O8/c1-25(35)28(39)22-18-14-11-13-17-21-27(38)20-16-12-9-7-5-3-4-6-8-10-15-19-23-29(26(2)36)43-34-33(42)32(41)31(40)30(24-37)44-34/h25-26,28-34,37,39-42H,3-24,35-36H2,1-2H3/t25-,26-,28-,29-,30-,31+,32+,33-,34-/m1/s1 JVNAFTWQOXCOPF-KQZZSBMGSA-N OC[C@H]1O[C@@H](O[C@@H]([C@H](N)C)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@H]([C@H](N)C)O)[C@@H]([C@H]([C@H]1O)O)O NPC125269 C18H16O4 296.10 -0.2377 3 3.535 1 0 44.76 5 3 22 0 InChI=1S/C18H16O4/c1-20-14-5-3-12(4-6-14)9-13-11-22-17-10-15(21-2)7-8-16(17)18(13)19/h3-10H,11H2,1-2H3/b13-9+ JSIHERQFDBWWJU-UKTHLTGXSA-N COc1ccc(cc1)/C=C/1COc2c(C1=O)ccc(c2)OC NPC125290 C18H24O5 320.16 -1.2241 2.89 1.126 5 1 80.67 10 2 23 0 InChI=1S/C18H24O5/c1-2-5-13(19)12-15-16(20)9-11-18(15,22)10-4-3-6-14-7-8-17(21)23-14/h2,5,9,11,14-15,22H,3-4,6-8,10,12H2,1H3/b5-2+/t14-,15+,18+/m1/s1 OKGIACCGHKKYEE-UFJAJOHRSA-N C/C=C/C(=O)C[C@H]1C(=O)C=C[C@@]1(O)CCCC[C@@H]1CCC(=O)O1 NPC1253 C40H44O19 828.25 -7.35 3.77 -0.007 11 15 340.37 27 6 59 3 InChI=1S/C40H44O19/c41-14-26-31(50)33(52)35(54)39(56-26)58-37-21(10-3-16-1-6-18(43)7-2-16)29(23(46)13-25(37)48)28(17-4-8-19(44)9-5-17)30(49)22-11-20(45)12-24(47)38(22)59-40-36(55)34(53)32(51)27(15-42)57-40/h1-13,26-28,30-36,39-55H,14-15H2/b10-3+/t26-,27-,28-,30-,31-,32-,33+,34+,35-,36-,39+,40+/m1/s1 VQQCZBVAZZGBOJ-FLNHOCFSSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(cc2[C@H]([C@@H](c2c(O)cc(c(c2/C=C/c2ccc(cc2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC125300 C14H10O5 258.05 -1.9953 2.45 1.361 0 4 94.06 5 3 19 0 InChI=1S/C14H10O5/c15-9-1-7(2-10(16)5-9)13-4-8-3-11(17)12(18)6-14(8)19-13/h1-6,15-18H FDARKUSEVNCTHK-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc(c(c2)O)O NPC125306 C12H10O 170.07 -0.1541 2.67 5.106 0 0 9.23 2 2 13 1 InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H USIUVYZYUHIAEV-UHFFFAOYSA-N c1ccc(cc1)Oc1ccccc1 NPC125312 C18H32O2 280.24 -2.1565 3.22 7.787 2 1 37.3 14 1 20 2 InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1 XMVQWNRDPAAMJB-QGZVFWFLSA-N OC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1 NPC125324 C45H72O18 900.47 -4.7146 4.43 2.407 18 10 276.14 22 9 63 2 InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h20-42,46-55H,1,5-18H2,2-4H3/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+/m0/s1 IJWTZRAQSKPMNN-NKYRUOMISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(=C)CO3)C)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](CO)[C@H]([C@@H]([C@H]1O)O)O NPC125352 C48H28O30 1084.07 -9.0724 3.44 -3.634 12 18 521.94 19 10 78 2 InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34-,38-,41-,42-/m1/s1 FESAEKUFXJFTFG-SMFQJOPGSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@@H]1[C@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O NPC125361 C44H74O13 810.51 0.1975 4.87 6.652 13 7 204.83 28 6 57 3 InChI=1S/C44H74O13/c1-21(2)13-12-16-44(11,52)25-14-17-42(9)26(25)19-27(56-38-34(50)32(48)30(46)22(3)53-38)36-41(8)20-28(57-39-35(51)33(49)31(47)23(4)54-39)37(55-24(5)45)40(6,7)29(41)15-18-43(36,42)10/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3/t22-,23-,25+,26-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,41+,42-,43-,44-/m1/s1 ZYRMYMFFWQEZGI-QVEAJHPSSA-N CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C[C@H]2[C@@]1(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)C)C NPC125365 C23H40O3 364.30 -4.082 3.66 9.216 3 1 46.53 18 1 26 2 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=C1/C(=O)OC(=C)[C@@H]1O NPC125366 C18H26O4 306.18 0.1242 3 3.104 4 0 52.6 3 4 22 0 InChI=1S/C18H26O4/c1-11-10-12-14-16(2,15(20)21-12)7-5-8-17(14,3)18(11)9-4-6-13(19)22-18/h11-12,14H,4-10H2,1-3H3/t11-,12-,14+,16+,17+,18-/m1/s1 AKCKRZRPYZPWJE-GCTGDKDVSA-N O=C1CCC[C@@]2(O1)[C@H](C)C[C@@H]1[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O1 NPC125399 C30H50O3 458.38 1.9369 4.43 8.383 3 2 52.99 14 5 33 1 InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,28+,29-,30+/m0/s1 UMTABACRBSGXGK-ZAVAKTSASA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C[C@H]([C@@H]1OC1(C)C)O NPC1254 C21H28O3 328.20 1.4951 3.44 6.285 3 1 54.37 7 3 24 1 InChI=1S/C21H28O3/c1-13-6-9-18-20(2,3)10-5-11-21(18,4)15(13)12-14-16(22)7-8-17(23)19(14)24/h6-8,15,18,24H,5,9-12H2,1-4H3/t15-,18-,21+/m0/s1 BTWPUBRFEZFSGY-UQASEVPWSA-N CC1=CC[C@@H]2[C@]([C@H]1CC1=C(O)C(=O)C=CC1=O)(C)CCCC2(C)C NPC125416 C22H30Cl2N10 504.20 -0.4956 2.56 6.994 10 10 167.58 19 2 34 3 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 N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl NPC125417 C9H10O5 198.05 -0.8037 1.9 0.182 2 2 75.99 7 1 14 0 InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12) WFIBQVFJXGQICQ-UHFFFAOYSA-N COc1cc(cc(c1OC)O)C(=O)O NPC125423 C31H46O9 562.31 0.4082 3.88 5.571 9 2 128.59 22 3 40 2 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 C15H10O5 270.05 -2.0476 2.56 1.941 1 3 86.99 4 3 20 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 NPC125465 C25H32O6 428.22 0.6518 3.55 4.414 4 1 89.9 10 4 31 0 InChI=1S/C25H32O6/c1-14(28)30-21-7-8-24(4)19(23(21,2)3)6-9-25(5)20(24)11-16-18(29)10-15(12-26)17(13-27)22(16)31-25/h10,12-13,19-21,29H,6-9,11H2,1-5H3/t19-,20+,21-,24-,25-/m0/s1 VLZYABSANJBETG-KOSDUOMESA-N O=Cc1cc(O)c2c(c1C=O)O[C@@]1([C@H](C2)[C@@]2(C)CC[C@@H](C([C@@H]2CC1)(C)C)OC(=O)C)C NPC125487 C17H14O7 330.07 -2.4742 2.56 0.667 3 4 124.29 7 3 24 0 InChI=1S/C17H14O7/c1-7(18)16-14(8-2-3-11(20)12(21)4-8)15-10(17(23)24-16)5-9(19)6-13(15)22/h2-6,14,16,19-22H,1H3/t14-,16+/m0/s1 GQZNTVVDWGNHRK-GOEBONIOSA-N Oc1cc(O)c2c(c1)C(=O)O[C@@H]([C@H]2c1ccc(c(c1)O)O)C(=O)C NPC125495 C41H42O13 742.26 -1.8129 4.54 5.169 4 3 168.67 26 5 54 2 InChI=1S/C41H42O13/c1-47-32-18-24(8-12-30(32)42)10-14-37(44)52-16-6-7-26-17-28-29(23-53-38(45)15-11-25-9-13-31(43)33(19-25)48-2)40(54-41(28)36(20-26)51-5)27-21-34(49-3)39(46)35(22-27)50-4/h8-15,17-22,29,40,42-43,46H,6-7,16,23H2,1-5H3/b14-10+,15-11+/t29-,40+/m1/s1 QJHLWANOBFZANN-BHVFZGEYSA-N COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O NPC125506 C20H38O7S 422.23 -2.4466 2.78 5.04 7 1 115.35 23 0 28 2 InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25) HNSDLXPSAYFUHK-UHFFFAOYSA-N CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC NPC125549 C12H8Cl2O2S 285.96 1.0634 2.23 3.986 2 0 42.52 4 2 17 0 InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H GPAPPPVRLPGFEQ-UHFFFAOYSA-N Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl NPC125551 C28H46O6 478.33 1.7832 3.88 7.105 6 2 85.22 17 3 34 1 InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1 MOOCYTZVPSLJPZ-IDYXLRCJSA-N C=C[C@](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)(CC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C NPC125570 C21H22O8 402.13 -1.8612 2.89 0.929 3 2 103.68 10 4 29 0 InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1 JTDVCRMQMDJLOR-OAOYMFHYSA-N COc1cc(O)cc(c1)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1cc(O)c(c(c1)OC)OC NPC125575 C5H8O4 132.04 -0.698 1.57 -0.352 4 2 74.6 6 0 9 0 InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(=O)CCCC(=O)O NPC125578 C23H38O4 378.28 -4.8743 3.55 8.971 4 1 63.6 19 1 27 2 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3 WQIANGZKDMBPFV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC125579 C28H22O6 454.14 -2.1691 3.88 5.364 0 5 110.38 9 5 34 1 InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1 LILPTCHQLRKZNG-LPGNHZEISA-N Oc1cc(O)cc(c1)[C@H]1c2cc(/C=C/c3cc(O)cc(c3)O)ccc2O[C@@H]1c1ccc(cc1)O NPC125597 C46H69N9O9 891.52 -2.3426 4.54 6.974 17 11 307.4 43 3 64 4 InChI=1S/C46H69N9O9/c1-6-64-45(63)35(16-12-22-49-46(47)48)52-43(61)38(25-31-26-50-34-15-11-10-14-33(31)34)54-41(59)36(23-29(4)5)53-44(62)39(27-56)55-42(60)37(24-30-18-20-32(57)21-19-30)51-40(58)17-9-7-8-13-28(2)3/h10-11,14-15,18-21,26,28-29,35-39,50,56-57H,6-9,12-13,16-17,22-25,27H2,1-5H3,(H,51,58)(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H4,47,48,49)/t35-,36+,37+,38-,39-/m0/s1 PXRAOBALJVAXFC-SKPRLWQBSA-N CCOC(=O)[C@@H](N=C([C@H](Cc1c[nH]c2c1cccc2)N=C([C@H](N=C([C@@H](N=C([C@@H](Cc1ccc(cc1)O)N=C(CCCCCC(C)C)O)O)CO)O)CC(C)C)O)O)CCCNC(=N)N NPC125617 C26H22O10 494.12 -1.2454 3.22 3.906 4 2 145.66 16 3 36 0 InChI=1S/C26H22O10/c1-13(27)33-23-21(17-5-9-19(31)10-6-17)25(35-15(3)29)26(36-16(4)30)22(24(23)34-14(2)28)18-7-11-20(32)12-8-18/h5-12,31-32H,1-4H3 UMJFGLNAUQKBET-UHFFFAOYSA-N CC(=O)Oc1c(OC(=O)C)c(c2ccc(cc2)O)c(c(c1c1ccc(cc1)O)OC(=O)C)OC(=O)C NPC125622 C31H44O7 528.31 1.0077 4.1 1.433 7 1 114.81 16 4 38 0 InChI=1S/C31H44O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19,22,24,36H,9-15H2,1-8H3/t16-,17?,19-,22+,24+,29+,30-,31+/m1/s1 CLSQDKKKSJPJCC-CTGWKFNOSA-N COC(=O)C(CC(=O)C[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)C NPC125649 C16H16O4 272.10 -0.8994 2.78 2.252 0 2 58.92 6 3 20 0 InChI=1S/C16H16O4/c1-19-14-8-12-9(6-13(14)18)3-4-10-5-11(17)7-15(20-2)16(10)12/h5-8,17-18H,3-4H2,1-2H3 BHEGXSNCDUBUFA-UHFFFAOYSA-N COc1cc(O)cc2c1c1cc(OC)c(cc1CC2)O NPC125659 C11H14N4O4 266.10 -2.2791 1.79 -1.263 8 4 126.65 6 3 19 0 InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 HDZZVAMISRMYHH-KCGFPETGSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N NPC125674 C20H26O6 362.17 1.5977 3 1.814 6 1 85.36 8 3 26 0 InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1 DZTWAOVNNLDWNH-AUWKULLQSA-N C/C=C(C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C NPC125709 C31H28O8 528.18 -2.1281 3.99 6.977 2 4 133.52 16 4 39 2 InChI=1S/C31H28O8/c1-2-6-24(34)38-30-26(20-10-14-22(32)15-11-20)29(37)31(27(28(30)36)21-12-16-23(33)17-13-21)39-25(35)18-9-19-7-4-3-5-8-19/h3-5,7-8,10-17,32-33,36-37H,2,6,9,18H2,1H3 SVLSQEIMBRIJPA-UHFFFAOYSA-N CCCC(=O)Oc1c(c2ccc(cc2)O)c(O)c(c(c1O)c1ccc(cc1)O)OC(=O)CCc1ccccc1 NPC125713 C19H16O6 340.09 -0.3951 2.89 2.78 2 0 63.22 7 4 25 0 InChI=1S/C19H16O6/c1-21-10-6-13-11(15(7-10)22-2)4-5-12-14(19(20)23-3)8-16-18(17(12)13)25-9-24-16/h4-8H,9H2,1-3H3 PPYZEJGRAGTFLG-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1cc2)C(=O)OC NPC125732 C8H11NO 137.08 -0.943 2.12 1.104 1 2 46.25 4 1 10 0 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N NCCc1ccc(cc1)O NPC125736 C8H16N2O4S2 268.06 -1.6652 1.46 -2.596 6 4 177.24 13 0 16 0 InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) ZTVZLYBCZNMWCF-UHFFFAOYSA-N NC(C(=O)O)CCSSCCC(C(=O)O)N NPC125746 C12H10N4 210.09 -1.2903 2.34 2.571 4 3 64.03 1 3 16 0 InChI=1S/C12H10N4/c13-12-14-6-5-10(16-12)11-7-8-3-1-2-4-9(8)15-11/h1-7,15H,(H2,13,14,16) DMIMDIGPBYDVRA-UHFFFAOYSA-N N=c1[nH]ccc(n1)c1cc2c([nH]1)cccc2 NPC125755 C22H22O11 464.13 -3.6399 2.67 -0.705 6 8 169.3 13 4 33 1 InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 ZZWPMFROUHHAKY-OUUKCGNVSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC125767 C20H32O2 304.24 0.5006 3.44 5.052 2 1 37.3 5 4 22 1 InChI=1S/C20H32O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h12-16,21H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,19-,20-/m1/s1 OHBJTDOFSZKDPA-KGNKMYHKSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)C(=O)[C@@H]2C NPC125771 C16H22Cl3NO 349.08 2.8073 2.67 4.234 2 1 32.59 9 2 21 0 InChI=1S/C16H22Cl3NO/c1-15(2)12-5-4-10(6-7-20-14(18)19)8-16(12,3)9-11(21)13(15)17/h6-8,11-13,21H,4-5,9H2,1-3H3/b7-6+/t11-,12+,13+,16+/m1/s1 UGFPVWDJDIORFX-OWXJXJPQSA-N O[C@@H]1C[C@]2(C)C=C(CC[C@H]2C([C@H]1Cl)(C)C)/C=C/N=C(Cl)Cl NPC125801 C26H32O4 408.23 2.4825 3.88 8.84 2 2 66.76 16 2 30 1 InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(27)17-21(24(26(28)29)25(22)30-4)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+ FWWXZTJGBMXIDI-CPNJWEJPSA-N COc1c(C/C=C(/CCC=C(C)C)C)c(O)cc(c1C(=O)O)CCc1ccccc1 NPC125823 C50H50O21 986.28 -3.3341 4.65 4.521 15 8 313.19 33 6 71 3 InChI=1S/C50H50O21/c1-63-36-23-30(7-17-34(36)53)11-20-41(56)65-25-38-44(59)46(61)47(62)49(68-38)71-50(27-67-42(57)21-12-31-8-18-35(54)37(24-31)64-2)48(69-43(58)22-10-29-5-15-33(52)16-6-29)45(60)39(70-50)26-66-40(55)19-9-28-3-13-32(51)14-4-28/h3-24,38-39,44-49,51-54,59-62H,25-27H2,1-2H3/b19-9+,20-11+,21-12+,22-10+/t38-,39-,44-,45-,46+,47-,48+,49-,50+/m1/s1 CYVTUSSATYABLE-CBLZDQSNSA-N COc1cc(/C=C/C(=O)OC[C@@]2(O[C@H]3O[C@H](COC(=O)/C=C/c4ccc(c(c4)OC)O)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(cc2)O)ccc1O NPC125828 C28H48N2 412.38 2.746 4.32 7.051 2 0 6.48 12 4 30 1 InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1 ZUILVKYUNYJWMV-JTRBZCFYSA-N CN([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)C)C NPC125852 C12H13NO3 219.09 -1.5918 2.34 0.482 2 2 60.77 2 3 16 0 InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2 LJIDRFNRDLYHNC-UHFFFAOYSA-N O=C1CCC2N1CCc1c2cc(c(c1)O)O NPC125855 C25H28O5 408.19 1.9404 3.66 3.837 1 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-12,22,26-27,29H,7,9,13H2,1-4H3/t22-/m0/s1 WNEAAJKGMLICIY-QFIPXVFZSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C NPC125861 C15H19BrO2 310.06 1.3667 2.78 3.487 1 1 29.46 6 3 18 0 InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)5-4-10(2)15(14,8-17)18-13/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14-,15-/m0/s1 QKBMCQNYERBGHD-LKTVYLICSA-N OC[C@]12Oc3c([C@]2(C)CC[C@@H]1C)cc(c(c3)C)Br NPC125872 C6H15N 101.12 -1.839 2.01 1.922 1 1 26.02 6 0 7 0 InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3 BMVXCPBXGZKUPN-UHFFFAOYSA-N CCCCCCN NPC125882 C35H44O13 672.28 -1.1111 3.88 3.28 13 2 181.19 22 5 48 2 InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1 IKDVXNASCSGIHM-SZBOGCPYSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O)OC(=O)C NPC125887 C17H14O3 266.09 0.0866 3 4.546 1 0 35.53 4 3 20 0 InChI=1S/C17H14O3/c1-11-3-8-16-14(9-11)15(18)10-17(20-16)12-4-6-13(19-2)7-5-12/h3-10H,1-2H3 YTSXWTNKPYQBGN-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)C NPC125894 C26H30O6 438.20 0.9214 3.66 3.83 1 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-14(2)9-10-16(15(3)4)11-17-22(31-5)12-20(29)25-21(30)13-23(32-26(17)25)24-18(27)7-6-8-19(24)28/h6-9,12,16,23,27-29H,3,10-11,13H2,1-2,4-5H3/t16-,23+/m1/s1 COKUCRXLRIRZQM-MWTRTKDXSA-N COc1cc(O)c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(O)cccc1O NPC125920 C12H12O4 220.07 0.0658 2.34 1.048 1 1 55.76 5 2 16 0 InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3 RGTSAUBIQAKKLC-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(c1C)O NPC125923 C36H56O9 632.39 -0.0566 4.43 6.674 9 6 156.91 17 6 45 2 InChI=1S/C36H56O9/c1-18-10-13-36(31(43)45-30-28(41)27(40)26(39)22(17-37)44-30)15-14-34(6)20(25(36)19(18)2)8-9-24-33(5)16-21(38)29(42)32(3,4)23(33)11-12-35(24,34)7/h8,18,21-24,26-30,37-42H,9-17H2,1-7H3/t18-,21-,22-,23+,24-,26-,27+,28-,29-,30+,33+,34-,35-,36+/m1/s1 OFWIRPXDLBDEFC-IGPDRLGKSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@H](C2(C)C)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC125924 C19H17NO6 355.11 -0.9864 2.78 2.475 3 2 86.25 4 5 26 0 InChI=1S/C19H17NO6/c21-19(22)17-11(1-2-14-18(17)26-9-23-14)5-13-12-7-16-15(24-8-25-16)6-10(12)3-4-20-13/h1-2,6-7,13,20H,3-5,8-9H2,(H,21,22)/t13-/m0/s1 UZOSDBREZDOHGU-ZDUSSCGKSA-N OC(=O)c1c(ccc2c1OCO2)C[C@@H]1NCCc2c1cc1OCOc1c2 NPC125925 C20H26O4 330.18 0.3041 3.22 4.928 4 0 52.6 7 3 24 0 InChI=1S/C20H26O4/c1-12-6-5-7-14-9-8-13(2)20(3,18(12)14)17-10-16(23-4)15(11-21)19(22)24-17/h8-14,18H,5-7H2,1-4H3/t12-,13-,14+,18+,20-/m0/s1 VJWRZMQZHDPEMN-LSVSEMBBSA-N COc1cc(oc(=O)c1C=O)[C@]1(C)[C@@H](C)C=C[C@@H]2[C@H]1[C@@H](C)CCC2 NPC125969 C23H22O8 426.13 -1.025 3.11 0.874 5 1 100.52 7 5 31 0 InChI=1S/C23H22O8/c1-22(2)6-5-11-13(31-22)7-12(24)18-20(26)19-16(30-21(11)18)10-29-23(19)9-15(28-4)14(27-3)8-17(23)25/h5-9,16,19,24H,10H2,1-4H3/t16-,19+,23+/m1/s1 ZBTGBOZTIJWBIP-ICPLQIHGSA-N COC1=C[C@]2(OC[C@@H]3[C@H]2C(=O)c2c(O3)c3C=CC(Oc3cc2O)(C)C)C(=O)C=C1OC NPC125991 C23H24O7 412.15 -0.1342 3.22 1.844 2 1 83.45 10 4 30 0 InChI=1S/C23H24O7/c1-12(2)15(24)8-14-19(26-3)10-21(27-4)22-16(25)9-18(30-23(14)22)13-5-6-17-20(7-13)29-11-28-17/h5-7,10,15,18,24H,1,8-9,11H2,2-4H3/t15-,18-/m0/s1 HEQLSVWMTJXPGS-YJBOKZPZSA-N COc1cc(OC)c2c(c1C[C@@H](C(=C)C)O)O[C@@H](CC2=O)c1ccc2c(c1)OCO2 NPC126002 C35H54O2 506.41 2.178 5.09 12.579 1 2 40.46 13 5 37 1 InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3/t23-,26+,27+,28+,31+,34+,35-/m1/s1 QJDFWYBXQNDEJQ-RPABJFINSA-N C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C NPC126029 C15H14O6 290.08 -2.494 2.45 0.406 1 5 110.38 6 3 21 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 Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O NPC126061 C18H30O4 310.21 0.3858 3 4.679 4 1 55.76 14 1 22 0 InChI=1S/C18H30O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h9-10,13-14,16H,5-8,11-12H2,1-4H3,(H,19,20)/b10-9+/t14-,16-,18+/m0/s1 ZQUICPBUMISQIC-MCRIOUDWSA-N CC/C=C/[C@@H](C[C@@]1(CC)OO[C@H](C(=C1)CC)CC(=O)O)CC NPC126066 C38H40N4O 568.32 0.2379 5.09 5.65 5 1 34.74 2 11 43 1 InChI=1S/C38H40N4O/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)38-13-15-41-20-23-12-16-43-36(28)34(37(38)42)27(23)18-33(38)41/h2-10,12,21,26-27,32-34,36-37,39H,11,13-20H2,1H3/b22-2-/t26-,27-,32-,33-,34-,36-,37-,38+/m0/s1 PTRWWFKHWVYDOM-CVTVRFCHSA-N C/C=C1/CN2CCc3c([C@@H]2C[C@@H]1C1=CN2c4ccccc4[C@]45[C@@H]2[C@@H]2[C@H]1OCC=C1[C@@H]2C[C@@H]5N(C1)CC4)[nH]c1c3cccc1 NPC126101 C22H30O4 358.21 1.5488 3.44 3.184 2 3 69.92 11 3 26 0 InChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/b9-6+/t15-,18+,20-,22-/m0/s1 ZOCFYPAYCMVCQS-QOACGZPJSA-N Cc1cc(O)c2c(c1)O[C@H]1[C@@H]2[C@@H](CC[C@]1(C)O)C(=C)C/C=C/C(O)(C)C NPC126128 C34H27Br5N4O8 1013.77 2.7638 3.33 8.812 4 6 189.28 11 4 51 2 InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26+ AHBBQQLIUBAPCY-HQTCRMEMSA-N O/N=C/1Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)C/C(=N/O)/C(=NCCc2ccc(Oc3cc(CCN=C1O)cc(Br)c3O)c(Br)c2)O)O NPC126147 C54H88O22 1088.58 -5.1254 4.98 1.599 22 14 357.06 34 9 76 3 InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,27-48,55-68H,11-22H2,1-8H3/t23-,24+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1 NGKWNCMSRYLUCM-YFQSRCFUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC126156 C20H28O6 364.19 0.9466 3 1.558 6 1 89.9 9 3 26 0 InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10-13,15-17,21H,7-8H2,1-5H3/b9-6+/t10-,11+,12+,13-,15-,16-,17+,20-/m1/s1 GLHMGBSDKSSHQL-KQCUBUPESA-N C/C=C(/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C[C@@H]3O)C)OC(=O)[C@H]2C)C NPC126184 C7H8O3 140.05 0.7205 1.9 0.754 3 1 46.53 3 1 10 0 InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3 VVBIGJOVPZMWGU-UHFFFAOYSA-N Cc1cc(O)c(c(=O)o1)C NPC126186 C8H12N2O3 184.08 -1.7664 1.79 -1.229 5 2 73.13 3 2 13 0 InChI=1S/C8H12N2O3/c1-4-8(13)10-3-5(11)2-6(10)7(12)9-4/h4-6,11H,2-3H2,1H3,(H,9,12)/t4-,5+,6-/m0/s1 JBVUOARNEYAAOS-JKUQZMGJSA-N O[C@H]1CN2[C@@H](C1)C(=N[C@H](C2=O)C)O NPC126204 C30H32O7 504.21 1.7985 3.99 3.735 1 4 116.45 14 5 37 0 InChI=1S/C30H32O7/c1-14(2)7-6-10-30(5)18-11-17-27(35)25-22(13-19(31)16(26(25)34)9-8-15(3)4)36-28(17)24-20(32)12-21(33)29(37-30)23(18)24/h7-8,12-13,18,31-34H,6,9-11H2,1-5H3/t18-,30+/m0/s1 NNOHQDGLBSBWNG-YVGXBJCXSA-N CC(=CCC[C@@]1(C)Oc2c3[C@@H]1Cc1c(=O)c4c(oc1c3c(cc2O)O)cc(c(c4O)CC=C(C)C)O)C NPC126206 C19H18O7 358.11 -1.2485 2.78 1.773 3 3 105.45 9 3 26 0 InChI=1S/C19H18O7/c1-24-15-9-12(4-5-13(15)21)19-17(10-20)25-16-8-11(3-7-18(22)23)2-6-14(16)26-19/h2-9,17,19-21H,10H2,1H3,(H,22,23)/b7-3+/t17-,19-/m1/s1 MDAPOPYYLXOSPU-GHAAFOEMSA-N OC[C@H]1Oc2cc(/C=C/C(=O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O NPC126211 C16H17NO3 271.12 -0.7904 2.78 -0.127 4 3 61.72 2 5 20 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 NPC126216 C24H16O12 496.06 -4.2988 2.78 -0.152 0 8 198.76 12 5 36 1 InChI=1S/C24H16O12/c25-9-1-10(26)3-12(2-9)34-22-17(31)8-18(32)23-24(22)36-21-16(30)6-13(7-19(21)35-23)33-20-14(28)4-11(27)5-15(20)29/h1-8,25-32H JLEVVQRBEATTCM-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)Oc1cc(O)c2c(c1)Oc1c(O2)c(Oc2cc(O)cc(c2)O)c(cc1O)O NPC126248 C15H20O3 248.14 0.8653 2.78 1.236 3 1 46.53 2 3 18 0 InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h8,10-14,16H,1,3-6H2,2H3/t8-,10-,11-,12+,13-,14-/m0/s1 DOTNUPYMOWSLMW-WWTHEZKUSA-N C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@H](C3=C)O)OC(=O)[C@H]2C NPC126284 C18H17NO3 295.12 -0.4811 3 2.655 2 1 41.93 2 5 22 0 InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17-/m0/s1 NVMGTUCOAQKLLO-IRXDYDNUSA-N CN1CCc2c3[C@H]1[C@@H](O)c1ccccc1c3c1c(c2)OCO1 NPC126291 C32H26O8 538.16 -2.0484 4.1 3.682 0 4 117.84 13 6 40 0 InChI=1S/C32H26O8/c1-37-25-13-23(35)29(19-7-5-17-15(27(19)25)9-11-21(33)31(17)39-3)30-20-8-6-18-16(10-12-22(34)32(18)40-4)28(20)26(38-2)14-24(30)36/h5-14,33-36H,1-4H3 PHYSWDUDIPIMOO-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(c(c1cc2)OC)O)c1c(O)cc(c2c1ccc1c2ccc(c1OC)O)OC NPC126293 C8H10N2O4 198.06 -2.162 1.68 -2.372 6 3 103.86 6 1 14 0 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 WZNJWVWKTVETCG-YFKPBYRVSA-N OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N NPC126366 C25H52NO7P 509.35 -6.5635 3.22 6.031 7 1 114.93 31 0 34 2 InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 SRRQPVVYXBTRQK-XMMPIXPASA-N CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O NPC126369 C30H48O4 472.36 1.0391 4.32 9.166 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26+,27-,28-,29+,30+/m0/s1 HQGWITLOHQUPBL-HJKSOPQOSA-N OC[C@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C NPC12640 C22H32O2 328.24 4.0632 3.66 6.307 0 2 40.46 15 1 24 1 InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ PZHNKNRPGLTZPO-VZRGJMDUSA-N C/C(=CCc1c(O)cc(cc1O)C)/CC/C=C(/CCC=C(C)C)C NPC126405 C28H34O9 514.22 0.8512 3.55 3.014 3 1 101.91 16 4 37 0 InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1 BKGUPIVDQHHVMV-RZGKOBFOSA-N C/C=C(C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C NPC126409 C21H24O7 388.15 -2.074 3 1.24 2 2 86.61 10 4 28 0 InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1 VJOBNGRIBLNUKN-BMHXQBNDSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O NPC12641 C22H24O5 368.16 0.6604 3.33 3.34 0 1 57.15 9 4 27 0 InChI=1S/C22H24O5/c1-12(2)5-7-15-21-16(10-18(23)22(15)25-4)17-11-26-19-9-13(24-3)6-8-14(19)20(17)27-21/h5-6,8-10,17,20,23H,7,11H2,1-4H3/t17-,20-/m0/s1 KSFWNDOCIUMRTJ-PXNSSMCTSA-N COc1c(O)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)OC NPC126458 C30H46N2O 450.36 0.0278 4.43 9.826 3 1 32.34 10 5 33 1 InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 NISGMKNSSUMSSN-IBWRYCSWSA-N 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(=O)c1ccccc1)C)C NPC126481 C15H18N2O2 258.14 -0.9209 2.67 0.347 3 3 79.37 5 3 19 0 InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19)/t10-,11+,15+/m0/s1 KKOQTAOXNQUZKU-FIXISWKDSA-N C=C[C@@H]1[C@H]2C=C(C[C@]1(N)c1c(C2)nc(cc1)O)CO NPC12649 C15H10N2O2 250.07 -0.6656 2.67 3.049 4 0 44.12 2 4 19 0 InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3 TXEFUSAHPIYZHD-UHFFFAOYSA-N COc1cc2nccc3c2n(c1=O)c1ccccc31 NPC126492 C25H33NO2 379.25 1.4054 3.88 6.797 3 0 31.23 7 5 28 1 InChI=1S/C25H33NO2/c1-16(27)28-22-11-12-24(4)20(23(22,2)3)10-13-25(5)21(24)15-18-14-17-8-6-7-9-19(17)26(18)25/h6-9,14,20-22H,10-13,15H2,1-5H3/t20-,21+,22-,24-,25+/m0/s1 DRMMGUOJBQDCMO-LJDQNPOQSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2Cc2n1c1c(c2)cccc1)C)C NPC126515 C26H29NO5 435.20 -0.3066 3.66 4.711 5 3 99.35 10 4 32 0 InChI=1S/C26H29NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,23,29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,23+,25+,26-/m0/s1 QWVOGENNJWSIPL-KRLQRQCXSA-N CO[C@@H]1C(=Nc2c([C@@]1(O)c1ccccc1)c(O)c(cc2)/C=C/[C@]1(C)CCC(=O)[C@H](C1)C)O NPC126516 C27H36O4 424.26 -0.136 3.99 6.664 4 1 63.6 8 5 31 1 InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1 CFPMRJFTBKYCRR-FHEPDVDLSA-N OC[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@](C3)(C(=O)C1)C)C NPC126518 C25H36O5 416.26 2.5681 3.66 4.415 5 2 75.99 13 3 30 0 InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1 FGJIDQWRRLDGDB-CPIXEKRISA-N C/C(=CCCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O)/CCC1=C(C)CCCC1(C)C NPC126519 C18H19NO2 281.14 -0.2448 3.11 3.73 1 1 30.49 4 4 21 0 InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3 QQKAHDMMPBQDAC-UHFFFAOYSA-N COc1cc2CCNC3c2c(c1OC)c1ccccc1C3 NPC126534 C26H30O4 406.21 1.1457 3.88 7.522 1 2 66.76 12 3 30 1 InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1 LYDZCXVWCFJAKQ-ZFGGDYGUSA-N COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C NPC126556 C22H24N2O5 396.17 -1.1293 3.11 1.288 5 2 88.1 8 5 29 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 COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CC(=O)N2CC4)cc(c(c3)OC)O NPC12656 C18H20O4 300.14 -0.862 3 2.908 2 4 80.92 10 2 22 0 InChI=1S/C18H20O4/c1-3-4-12-5-7-16(20)14(9-12)15-10-13(6-8-17(15)21)18(22)11(2)19/h3,5-11,18-22H,1,4H2,2H3/t11-,18+/m1/s1 PCEGAFMZBXEUGY-ZMZPIMSZSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)[C@H]([C@H](O)C)O)O NPC12660 C26H39NO7 477.27 -0.1014 3.44 1.906 7 2 122.39 10 3 34 0 InChI=1S/C26H39NO7/c1-14-8-7-9-19-21(33-19)11-20(15(2)10-18-13-32-17(4)27-18)34-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1 VKTJUSLRQGGFQY-KKQRBIROSA-N O=C1O[C@@H](C[C@@H]2O[C@@H]2CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1coc(n1)C)/C NPC126634 C7H11N3O2 169.09 -0.7757 1.68 -2.895 5 2 81.14 6 1 12 0 InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N Cn1cc(nc1)C[C@@H](C(=O)O)N NPC126637 C13H11NO4 245.07 -1.4625 2.34 2.922 2 4 93.28 6 2 18 0 InChI=1S/C13H11NO4/c15-10-6-8(7-11(16)12(10)17)13(18)14-9-4-2-1-3-5-9/h1-7,15-17H,(H,14,18) HLVGXGQCLASQJU-UHFFFAOYSA-N OC(=Nc1ccccc1)c1cc(O)c(c(c1)O)O NPC126642 C19H30O5S 370.18 0.1899 2.89 3.003 5 1 89.05 5 4 25 0 InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1 ZMITXKRGXGRMKS-HLUDHZFRSA-N O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O NPC126664 C8H15NO4 189.10 -2.3448 1.79 -1.792 5 4 84.16 4 2 13 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 O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2 NPC126676 C42H57NO3 623.43 2.3975 5.64 13.609 3 2 66.4 13 6 46 1 InChI=1S/C42H57NO3/c1-26-11-9-13-36-39(26,5)19-17-28(3)41(36,7)24-30-21-32(15-16-35(30)45)43-34-23-33(44)22-31(38(34)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-37(40)42/h15-16,21-23,28-29,36-37,43,45H,1-2,9-14,17-20,24-25H2,3-8H3/t28-,29-,36+,37+,39-,40-,41+,42+/m0/s1 NBPZGPLJHHQVRR-AQQSNAICSA-N O=C1C=C(Nc2ccc(c(c2)C[C@]2(C)[C@@H](C)CC[C@@]3([C@H]2CCCC3=C)C)O)C(=O)C(=C1)C[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCCC2=C)C NPC12668 C17H16O5 300.10 -1.076 2.78 1.602 0 2 68.15 8 3 22 0 InChI=1S/C17H16O5/c1-20-13-8-9-7-12(19)16(21-2)17(22-3)14(9)15-10(13)5-4-6-11(15)18/h4-8,18-19H,1-3H3 MRYYPHKLLLULDL-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)c1c(O)cccc1c(c2)OC NPC126681 C2H5NO2 75.03 -1.1915 1.35 -3.35 3 2 63.32 3 0 5 0 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(=O)O NPC126682 C11H10O5 222.05 -0.2939 2.12 0.644 1 1 64.99 5 2 16 0 InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3 PBPNOAHYDPHKFH-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1O)OC NPC126685 C56H96O25 1168.62 -9.3913 4.87 4.713 25 9 353.27 37 6 81 3 InChI=1S/C56H96O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(58)75-46-42(66)54(80-47-38(62)35(59)28(6)69-55(47)73-32)71-30(8)44(46)79-56-49(77-51(68)27(5)12-3)48(81-53-40(64)37(61)36(60)33(25-57)74-53)45(31(9)72-56)78-52-41(65)39(63)43(29(7)70-52)76-50(67)26(4)11-2/h26-33,35-49,52-57,59-66H,10-25H2,1-9H3/t26-,27-,28+,29-,30-,31-,32-,33+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,52-,53-,54-,55-,56-/m0/s1 OIBCXMKASWTFQZ-YKAIXMTBSA-N CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)O[C@@H](C)[C@@H]2O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)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)OC(=O)[C@H](CC)C)O NPC126691 C20H26O6 362.17 -0.647 3 1.249 6 2 93.06 5 5 26 0 InChI=1S/C20H26O6/c1-17-6-4-7-19(3)13(17)11(25-16(17)23)9-10-14-18(2,8-5-12(21)26-14)15(22)20(10,19)24/h9,11,13-15,22,24H,4-8H2,1-3H3/t11-,13+,14+,15+,17+,18+,19+,20-/m1/s1 JMAPMWNXFJANPJ-OTLMSYBKSA-N O=C1CC[C@]2([C@@H](O1)C1=C[C@H]3OC(=O)[C@@]4([C@H]3[C@]([C@@]1([C@H]2O)O)(C)CCC4)C)C NPC126707 C20H26O5 346.18 -0.7496 3.11 3.31 3 3 86.99 8 4 25 0 InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 LCAZOMIGFDQMNC-FORWCCJISA-N O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@@H]2O)cc(c(c1O)O)C(C)C NPC126709 C12H14N2O2 218.11 -1.073 2.34 1.596 4 3 65.12 6 2 16 0 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) CZCIKBSVHDNIDH-UHFFFAOYSA-N CNC(C(=O)O)Cc1c[nH]c2c1cccc2 NPC126723 C28H34O8 498.23 1.0658 3.66 4.037 7 0 104.57 9 6 36 0 InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17-,18+,19-,21+,22-,25-,26+,27+,28-/m1/s1 VGEVFODMPBFOHX-OLMYNIEVSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C NPC126739 C10H10O4 194.06 -1.0612 2.12 1.212 3 2 66.76 3 2 14 0 InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m0/s1 STSOHAOGZMLWFR-SSDLBLMSSA-N C[C@@H]1OC(=O)c2c([C@@H]1O)cccc2O NPC126753 C53H86O23 1090.56 -5.2164 4.76 0.962 23 13 363.13 31 10 76 3 InChI=1S/C53H86O23/c1-22-31(57)35(61)38(64)42(70-22)76-41-37(63)33(59)24(19-55)72-45(41)73-25-20-68-44(40(34(25)60)75-43-39(65)36(62)32(58)23(18-54)71-43)74-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,46(66)67)14-15-52(28,21-69-53)29(56)17-51(50,53)7/h22-45,54-65H,8-21H2,1-7H3,(H,66,67)/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1 GBIVVEOMDGPTFX-KORAFSQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@](C)(CC2)C(=O)O)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC126759 C29H50O2 430.38 3.2935 4.43 10.938 0 1 29.46 21 2 31 2 InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3 GVJHHUAWPYXKBD-UHFFFAOYSA-N CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C NPC126767 C16H12O5 284.07 -0.858 2.67 0.972 2 2 83.83 5 3 21 0 InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)16(20)14-11(15(9)19)4-8(21-2)5-13(14)18/h3-6,17-18H,1-2H3 FKTPLNFTYJEAAB-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc(c(c1)C)O NPC126779 C20H32N6O12S2 612.15 -3.1194 1.46 -6.118 18 10 382.2 31 0 40 3 InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 YPZRWBKMTBYPTK-BJDJZHNGSA-N OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CSSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O NPC126784 C28H32O17 640.16 -6.1908 2.67 -1.632 11 10 274.75 19 5 45 2 InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(44-14)45-26-19(35)15-13(6-12(31)25(40-2)18(15)34)43-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3/t8-,14+,16-,17+,20+,21-,22+,23+,27+,28-/m0/s1 MLOJYABWNDVJMG-IHXONYQQSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC1268 C16H12O4 268.07 -0.3977 2.78 2.146 2 1 63.6 4 3 20 0 InChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3 KVRUANCWPQJDMF-UHFFFAOYSA-N COc1cc(C)cc2c1C(=O)c1c(C2=O)cccc1O NPC12680 C17H26O3 278.19 0.8241 3 5.333 3 0 35.53 6 3 20 1 InChI=1S/C17H26O3/c1-11(18)20-15-14-12(10-19-15)6-7-13-16(2,3)8-5-9-17(13,14)4/h10,13-15H,5-9H2,1-4H3/t13-,14+,15-,17-/m0/s1 VTWFKCAENOAYPA-IVSAIRAKSA-N CC(=O)O[C@@H]1OC=C2[C@H]1[C@@]1(C)CCCC([C@@H]1CC2)(C)C NPC126815 C31H50O4 486.37 1.4674 4.43 6.332 4 2 66.76 16 4 35 1 InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+/t20-,21-,22-,24+,25+,26+,29-,30+,31-/m1/s1 AEUOCNAZOMRXEC-CLUCEYDQSA-N COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1CC[C@@H](C2(C)C)O)C=O)C)C)(C)C NPC126836 C17H20O4 288.14 -0.2574 2.89 2.985 0 2 58.92 10 2 21 0 InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3 XCEKLBSFNZXDES-UHFFFAOYSA-N COc1cc(CCc2cccc(c2OC)O)c(c(c1)O)C NPC126859 C22H27NO 321.21 0.5049 3.66 6.578 1 1 23.47 6 4 24 1 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 Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2)[C@@H]1C)CCc1ccccc1 NPC126882 C18H20O6 332.13 -1.454 2.78 1.548 4 2 96.36 3 3 24 0 InChI=1S/C18H20O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h2,4,8-10,15-16,20-21H,3,5-7H2,1H3/b4-2+/t10-,15-,16-/m1/s1 XFALPAMSDFFXGY-XLFSOCHTSA-N C[C@@H]1C[C@H]2O[C@@H]2CC/C=C/C(=O)Cc2c(C(=O)O1)c(O)cc(c2)O NPC126897 C44H68O13 804.47 -3.1942 4.87 2.973 13 5 182.83 20 7 57 1 InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1 QNDVLZJODHBUFM-WFXQOWMNSA-N CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C NPC126899 C13H20O3 224.14 -0.0847 2.56 2.139 3 0 43.37 8 1 16 0 InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4- GEWDNTWNSAZUDX-PLNGDYQASA-N CC/C=CCC1C(CCC1=O)CC(=O)OC NPC126915 C15H32O 228.25 -4.1414 3 7.11 1 1 20.23 15 0 16 2 InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3 REIUXOLGHVXAEO-UHFFFAOYSA-N CCCCCCCCCCCCCCCO NPC126925 C5H11NO2 117.08 -0.5739 1.68 -2.169 3 2 63.32 6 0 8 0 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 KZSNJWFQEVHDMF-BYPYZUCNSA-N N[C@H](C(=O)O)C(C)C NPC126935 C22H28O5 372.19 -0.1953 3.33 3.968 1 0 46.15 12 3 27 0 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+ JLJAVUZBHSLLJL-DQEHQXCCSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)OC NPC12694 C15H14O4 258.09 -0.5916 2.67 4.838 2 1 55.76 7 2 19 0 InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3 CGNJMCLXIMWKDY-UHFFFAOYSA-N COc1cccc(c1C(=O)OCc1ccccc1)O NPC12695 C19H14O3 290.09 -0.5885 3.22 6.71 3 0 43.37 4 3 22 1 InChI=1S/C19H14O3/c1-22-19-17(14-10-6-3-7-11-14)16(20)12-15(18(19)21)13-8-4-2-5-9-13/h2-12H,1H3 RPHQALSHGDIMKF-UHFFFAOYSA-N COC1=C(C(=O)C=C(C1=O)c1ccccc1)c1ccccc1 NPC12696 C20H32O2 304.24 1.6835 3.44 4.246 2 1 29.46 6 3 22 0 InChI=1S/C20H32O2/c1-12(2)15-9-8-14(4)17-16-11-13(3)7-6-10-20(5,21)19(22-16)18(15)17/h7,12,15-19,21H,4,6,8-11H2,1-3,5H3/b13-7-/t15-,16-,17-,18-,19-,20-/m1/s1 JRIWYQNERQUJOM-IWAGMHMGSA-N C/C/1=C/CC[C@@]([C@@H]2O[C@H](C1)[C@H]1C(=C)CC[C@@H]([C@@H]21)C(C)C)(C)O NPC126969 C15H26O3 254.19 0.08 2.78 1.674 3 3 60.69 8 2 18 0 InChI=1S/C15H26O3/c1-10(2)15(18)12-5-4-11(9-16)6-7-14(12,3)8-13(15)17/h6,10,12-13,16-18H,4-5,7-9H2,1-3H3/t12-,13+,14+,15-/m1/s1 OQMGYKWZJSTWIL-CBBWQLFWSA-N OCC1=CC[C@@]2([C@@H](CC1)[C@](O)(C(C)C)[C@H](C2)O)C NPC126984 C40H46O10 686.31 1.5955 4.76 6.291 9 0 127.57 16 7 50 1 InChI=1S/C40H46O10/c1-8-21(2)36(43)50-35-33-34-38(5,20-46-33)29(47-23(4)41)18-30(49-37(44)24-12-10-9-11-13-24)39(34,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,35)7/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1 XAZZMXXFVRTLFW-MSEKIEPGSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]3OC(=O)C)C)C NPC126991 C21H28O9 424.17 -3.6503 2.78 1.257 8 5 145.91 12 3 30 0 InChI=1S/C21H28O9/c22-11-16-18(26)19(27)20(21(29-16)28-15-4-2-1-3-14(15)24)30-17(25)10-7-12-5-8-13(23)9-6-12/h5-10,14-16,18-24,26-27H,1-4,11H2/b10-7+/t14-,15-,16-,18-,19+,20-,21-/m1/s1 ZTMPDTJBTNGZJH-GOINPFNYSA-N OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O NPC126993 C30H46O2 438.35 3.5015 4.54 8.901 2 1 37.3 9 5 32 1 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(C1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC127019 C17H22O5 306.15 0.6917 2.78 0.787 5 1 72.83 6 3 22 0 InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-14,20H,2,5-7H2,1,3-4H3/t11-,12-,13-,14+,17-/m1/s1 PHMCCYUSORUPSX-MNLSVMLLSA-N CC(=O)O[C@H]1C[C@@]([C@H]2C1=C(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)(C)O NPC127026 C39H41NO12 715.26 -0.6166 4.32 7.809 13 1 173.85 20 6 52 3 InChI=1S/C39H41NO12/c1-22(41)47-29-31(50-34(44)25-16-11-8-12-17-25)37(5)28(49-33(43)24-14-9-7-10-15-24)20-27-30(48-23(2)42)39(37,52-36(27,3)4)38(6,46)32(29)51-35(45)26-18-13-19-40-21-26/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-/m1/s1 BILLVHCBRMUWHZ-SAIWUOSISA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)c1cccnc1)(C)O)OC3(C)C)OC(=O)C NPC127046 C20H26O5 346.18 -0.7496 3.11 3.31 3 3 86.99 8 2 25 0 InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1 UXVPWKDITRJELA-CLWJZODNSA-N O[C@H]1[C@@H]2OC(=O)[C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O NPC127056 C41H66O12 750.46 -0.8533 4.65 6.65 12 7 195.6 20 7 53 3 InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1 GXWUEMSASMVWKO-LFGJQLCQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC127059 C26H32O7 456.21 -0.0522 3.55 2.722 2 4 116.45 16 3 33 0 InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 XMUPAAIHKAIUSU-QRQCRPRQSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C NPC127063 C29H44O4 456.32 0.2843 4.21 3.608 4 3 77.76 11 5 33 0 InChI=1S/C29H44O4/c1-16(2)19-13-22(32)25-28(6)10-9-18-17-7-8-23(33)26(3,4)20(17)14-21(31)24(18)27(28,5)11-12-29(19,25)15-30/h9,16,19,21,23-25,30-31,33H,7-8,10-15H2,1-6H3/t19-,21-,23-,24-,25+,27-,28+,29+/m0/s1 TXMNDMNAVIQEEQ-GJBPHGMYSA-N OC[C@]12CC[C@@]3([C@]([C@H]2C(=O)C[C@H]1C(C)C)(C)CC=C1[C@H]3[C@@H](O)CC2=C1CC[C@@H](C2(C)C)O)C NPC127074 C5H12O5 152.07 -2.4295 1.46 -3.224 5 5 101.15 9 0 10 0 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 HEBKCHPVOIAQTA-QWWZWVQMSA-N OC[C@H](C([C@@H](CO)O)O)O NPC127082 C16H15NO4 285.10 -0.4735 2.67 2.446 4 1 66.84 2 4 21 0 InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19) KCDCNGXPPGQERR-UHFFFAOYSA-N OC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4 NPC127085 C16H19NO4 289.13 -0.693 2.67 1.981 2 0 49.69 10 2 21 0 InChI=1S/C16H19NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h4-5,8-11H,6-7H2,1-3H3 OEPMYHLWGJDONN-UHFFFAOYSA-N COc1cc(CCC(=O)n2cccc2)cc(c1OC)OC NPC127091 C21H38O4 354.28 -1.7476 3.33 6.805 4 2 66.76 21 0 25 2 InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1 WECGLUPZRHILCT-GSNKCQISSA-N CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO)O NPC127094 C30H52O4 476.39 0.9864 4.32 6.371 4 4 80.92 13 5 34 1 InChI=1S/C30H52O4/c1-25(2)21-16-24(33)30(8)20(28(21,6)14-12-22(25)31)10-9-19-27(5)13-11-17(26(3,4)34)18(27)15-23(32)29(19,30)7/h17-24,31-34H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22-,23-,24-,27-,28+,29-,30-/m0/s1 OBINFOUDXKPAJN-PUPUOACPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)C[C@@H]([C@@]1([C@@H]2CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)O)C NPC127118 C17H26O3 278.19 -0.8662 3 5.436 3 1 46.53 11 1 20 1 InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13-/t16-/m1/s1 OFUXNQJZVMQBJO-UGEDRFTOSA-N C=CCCCCCCCCC/C=C/1C(=O)OC(=C)[C@H]1O NPC127134 C5H10O2 102.07 -0.029 1.79 1.124 2 0 26.3 5 0 7 0 InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 JMMWKPVZQRWMSS-UHFFFAOYSA-N CC(OC(=O)C)C NPC12714 C9H12O2 152.08 0.5384 2.23 2.231 0 0 18.46 5 1 11 0 InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3 GYPMBQZAVBFUIZ-UHFFFAOYSA-N COc1cc(C)ccc1OC NPC127142 C5H8O3 116.05 -0.7055 1.68 0.396 3 1 54.37 5 0 8 0 InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) KDVFRMMRZOCFLS-UHFFFAOYSA-N CCCC(=O)C(=O)O NPC127145 C26H54NO6P 507.37 -5.0947 3.44 6.391 6 1 97.86 31 0 34 2 InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h17-18,26,28H,5-16,19-25H2,1-4H3/b18-17-/t26-/m1/s1 GQXMQJMHHCTPEB-FFFOYBKKSA-N CCCCCCCCCCCCC/C=CCCCOC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O NPC127153 C28H40O9 520.27 -1.6882 3.55 1.039 9 2 112.91 9 6 37 0 InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18+,19+,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1 KBZJWPGSJWUHPT-DSFNJXJWSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C NPC127172 C17H18O7 334.11 -2.1594 2.56 0.154 4 3 121.13 11 2 24 0 InChI=1S/C17H18O7/c1-3-4-8(18)5-6-9-13(20)12-10(15(22)14(9)21)7-11(19)17(24-2)16(12)23/h7,19,21,23H,3-6H2,1-2H3 GGNMTYGXUUGJFT-UHFFFAOYSA-N CCCC(=O)CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2)O)OC NPC127178 C23H26N2O4 394.19 -0.6618 3.33 0.142 4 1 62.24 6 6 29 0 InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20-,22-,23+/m0/s1 XTGYWZXUYFAABL-XZZOEZDBSA-N OC/C=C1/CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OC NPC127197 C30H34O6 490.24 1.5732 4.1 1.862 6 0 86.74 7 6 36 0 InChI=1S/C30H34O6/c1-13-7-21-19(9-23(13)31)15(3)11-29(25(21)17(5)27(33)35-29)30-12-16(4)20-10-24(32)14(2)8-22(20)26(30)18(6)28(34)36-30/h7-8,15-16,19-22H,9-12H2,1-6H3/t15-,16-,19+,20+,21+,22+,29-,30-/m1/s1 KFBJGXFXBDVQQJ-NIKNNLPWSA-N C[C@@H]1C[C@]2(OC(=O)C(=C2[C@@H]2[C@H]1CC(=O)C(=C2)C)C)[C@]12C[C@@H](C)[C@H]3[C@@H](C2=C(C(=O)O1)C)C=C(C(=O)C3)C NPC1272 C27H46O4 434.34 -0.866 3.99 4.583 4 4 80.92 14 4 31 0 InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1 HJMSZKKOQIZOLJ-XPMUQOCRSA-N OC[C@@H](CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C NPC127218 C18H20O6 332.13 -1.2034 2.78 1.438 0 2 77.38 9 3 24 0 InChI=1S/C18H20O6/c1-21-12-5-4-10-6-11(9-24-15(10)7-12)13-8-14(19)18(23-3)16(20)17(13)22-2/h4-5,7-8,11,19-20H,6,9H2,1-3H3/t11-/m0/s1 LXTMXFSTGUINPR-NSHDSACASA-N COc1ccc2c(c1)OC[C@H](C2)c1cc(O)c(c(c1OC)O)OC NPC12722 C30H48O3 456.36 1.7985 4.43 8.643 3 2 57.53 13 5 33 1 InChI=1S/C30H48O3/c1-18(2)16-21(31)25(33)19(3)20-10-12-28(7)23-9-8-22-26(4,5)24(32)11-13-29(22)17-30(23,29)15-14-27(20,28)6/h16,19-20,22-25,32-33H,8-15,17H2,1-7H3/t19-,20+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1 VBULICPMWLGKQS-SCWKFBCUSA-N CC(=CC(=O)[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O)C NPC127235 C16H24O11 392.13 -3.6189 2.01 -2.323 11 7 186.37 12 3 27 2 InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1 YSIFYNVXJOGADM-KDYWOABDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC12727 C23H23ClO5 414.12 1.5897 3.33 4.304 5 0 69.67 11 3 29 0 InChI=1S/C23H23ClO5/c1-6-12(3)8-9-14-10-15-16(11-28-14)18-17(20(25)13(4)7-2)22(27)29-23(18,5)21(26)19(15)24/h7-12H,6H2,1-5H3/b9-8+,13-7+/t12-,23-/m0/s1 XEBNYZYYHZZSJR-IIWQDEIUSA-N CC[C@@H](/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)/C(=C/C)/C)C2=CO1)C)C NPC12728 C21H22O8 402.13 -2.3249 2.89 1.152 2 2 95.84 8 5 29 0 InChI=1S/C21H22O8/c1-24-15-4-10(3-14(22)18(15)23)19-12-7-27-20(13(12)8-26-19)11-5-16(25-2)21-17(6-11)28-9-29-21/h3-6,12-13,19-20,22-23H,7-9H2,1-2H3/t12-,13-,19+,20+/m1/s1 VVGTYCADBJEFMD-VLSDQLEDSA-N COc1cc(cc(c1O)O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c2c(c1)OCO2 NPC127283 C30H52O3 460.39 1.7357 4.43 9.448 3 1 41.99 14 5 33 1 InChI=1S/C30H52O3/c1-20(11-12-24-25(2,3)33-24)21-13-15-29(8)22-14-16-30(26(4,5)31)23(10-9-19-32-30)27(22,6)17-18-28(21,29)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,27+,28-,29+,30+/m0/s1 WWWOCVBEDWYMAJ-CHAFTWNYSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@@]2([C@H]1CCCO2)C(O)(C)C)C)C)CC[C@H]1OC1(C)C NPC127295 C40H62O14 766.41 3.3267 4.32 5.899 14 2 182.58 35 2 54 3 InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33+,34-,35-,36+,37+,38+,39+,40-/m0/s1 WIVIEKSHGBRJOH-UZZLBKCXSA-N C/C(=CCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)O)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C NPC12730 C11H13NO3 207.09 -0.4062 2.23 3.063 4 2 69.89 7 1 15 0 InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 CBQJSKKFNMDLON-JTQLQIEISA-N OC(=O)[C@H](Cc1ccccc1)N=C(O)C NPC127326 C10H10O2 162.07 0.6046 2.34 3.251 0 0 18.46 2 2 12 0 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+ VHVOLFRBFDOUSH-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)OCO2 NPC127343 C9H10O2 150.07 -0.1426 2.23 3.649 2 1 37.3 4 1 11 0 InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) XMIIGOLPHOKFCH-UHFFFAOYSA-N OC(=O)CCc1ccccc1 NPC127355 C12H25Br 248.11 -1.9283 2.67 7.215 0 0 0 12 0 13 1 InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3 PBLNBZIONSLZBU-UHFFFAOYSA-N CCCCCCCCCCCCBr NPC127362 C14H10N2O5 286.06 -2.2222 2.23 1.136 6 3 122.21 5 3 21 0 InChI=1S/C14H10N2O5/c15-11-7(18)4-9-13(10(11)14(19)20)16-12-6(5-17)2-1-3-8(12)21-9/h1-4,17H,5,15H2,(H,19,20) BHUPIKYIGMWGAD-UHFFFAOYSA-N OCc1cccc2c1nc1c(o2)cc(=O)c(c1C(=O)O)N NPC127389 C19H22O3 298.16 -2.1523 3.22 4.998 1 2 49.69 2 2 22 0 InChI=1S/C19H22O3/c20-16-4-2-1-3-14-6-10-17(11-7-14)22-19-13-15(5-9-16)8-12-18(19)21/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m0/s1 BDTAPCJUUZRFKY-INIZCTEOSA-N O[C@H]1CCCCc2ccc(Oc3cc(CC1)ccc3O)cc2 NPC12740 C19H28O3 304.20 1.756 3.22 3.508 3 1 46.53 6 2 22 0 InChI=1S/C19H28O3/c1-14-7-6-8-15(2)18-13-22-19(21)17(16(18)11-10-14)9-4-3-5-12-20/h3,5,7,16-18,20H,2,4,6,8-13H2,1H3/b5-3-,14-7+/t16-,17+,18+/m1/s1 XPGKNDIUGKZTKO-GJHLYATASA-N OC/C=CCC[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C NPC127402 C34H41N3O9 635.28 -2.7685 3.88 3.891 6 7 197.15 26 3 46 2 InChI=1S/C34H41N3O9/c1-21(38)35-13-4-5-14-37-34(44)27(16-23-17-30(45-2)33(43)31(18-23)46-3)26-20-29(41)28(40)19-24(26)8-11-32(42)36-15-12-22-6-9-25(39)10-7-22/h6-7,9-10,16-20,39-41,43H,4-5,8,11-15H2,1-3H3,(H,35,38)(H,36,42)(H,37,44)/b27-16+ HJDHQNBCJWHUOS-JVWAILMASA-N COc1cc(/C=C(c2cc(O)c(cc2CCC(=NCCc2ccc(cc2)O)O)O)/C(=NCCCCN=C(O)C)O)cc(c1O)OC NPC127406 C24H28O11 492.16 -2.9671 2.89 1.271 7 5 172.21 17 3 35 0 InChI=1S/C24H28O11/c1-12(26)33-23-22(31)21(30)19(11-25)35-24(23)34-18-10-15(32-2)9-17(29)20(18)16(28)8-5-13-3-6-14(27)7-4-13/h3-4,6-7,9-10,19,21-25,27,29-31H,5,8,11H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 MLDPUOQFWOXHRX-PFKOEMKTSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C NPC127408 C20H30O5 350.21 -1.4536 3.11 1.784 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1 KULWEPZCKNERAS-XZSSXRBVSA-N O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H]([C@H]1O)[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C NPC127415 C19H18O10 406.09 -3.5457 2.45 -0.494 6 6 166.14 9 4 29 1 InChI=1S/C19H18O10/c20-6-12-15(24)16(25)17(26)19(29-12)28-11-4-2-9(22)13-14(23)8-5-7(21)1-3-10(8)27-18(11)13/h1-5,12,15-17,19-22,24-26H,6H2/t12-,15-,16+,17-,19-/m1/s1 PSDBZYXVXTYMAQ-PITHAFQJSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2oc2ccc(cc2c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC127430 C15H22N2O 246.17 -0.7479 2.78 1.27 3 0 23.55 0 4 18 0 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 AAGFPTSOPGCENQ-JLNYLFASSA-N O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 NPC127447 C16H12O4 268.07 -1.0157 2.78 3.682 1 1 55.76 4 3 20 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(O)c2c(c1)oc(cc2=O)c1ccccc1 NPC127491 C13H12O2 200.08 0.943 2.67 4.876 2 0 26.3 2 2 15 0 InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1 RLGHFVLWYYVMQZ-BZYZDCJZSA-N O=C1C=CC[C@@H](O1)/C=C/c1ccccc1 NPC127526 C20H32O6 368.22 -1.7743 3 3.453 6 3 104.06 16 1 26 1 InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 KJYIVXDPWBUJBQ-UHHGALCXSA-N CCCCC[C@@H](/C=C/[C@H]1OC(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O NPC127530 C30H46O12 598.30 -2.2286 3.44 1.235 12 4 170.44 18 5 42 1 InChI=1S/C30H46O12/c1-12-8-17(37-6)27(36)30(5)15(12)9-19-29(4)16(13(2)24(38-7)25(26(29)30)39-14(3)32)10-20(41-19)42-28-23(35)22(34)21(33)18(11-31)40-28/h8,12-13,15-16,18-26,28,31,33-35H,9-11H2,1-7H3/t12-,13-,15+,16+,18-,19-,20+,21-,22+,23-,24+,25-,26+,28+,29-,30+/m1/s1 HEYCCSZPZMLAOR-IKZOBRIXSA-N CO[C@H]1[C@H](C)[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C NPC127546 C21H20O11 448.10 -4.3921 2.56 0.349 6 7 186.37 11 4 32 1 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 Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O NPC127553 C28H50N2O2 446.39 -3.6936 4.1 7.082 4 0 24.94 0 5 32 1 InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24-,25-,26-,27+,28+/m1/s1 PQYOPBRFUUEHRC-NIVXRMQLSA-N C1CCC[C@@H]2CCCN3[C@H]2O[C@H](CCCCCC[C@H]2[C@@H]4O[C@H](CC1)CCN4CCC2)CC3 NPC127578 C22H31NO6S 437.19 0.7587 3 2.663 7 2 130.72 5 3 30 0 InChI=1S/C22H31NO6S/c1-14-4-3-5-16(24)8-6-15(2)10-20(25)28-18-11-17(9-7-14)29-22(27,12-18)19-13-30-21(26)23-19/h3-4,10,14,17-19,27H,5-9,11-13H2,1-2H3,(H,23,26)/b4-3-,15-10-/t14-,17-,18-,19+,22-/m1/s1 GCLFJDBFHQMHMU-PPLVVCHYSA-N O=C1C/C=C[C@@H](C)CC[C@@H]2C[C@@H](OC(=O)/C=C(CC1)/C)C[C@](O2)(O)[C@@H]1CSC(=N1)O NPC127582 C15H22O 218.17 1.8291 3 3.754 1 0 17.07 4 2 16 0 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 WTOYNNBCKUYIKC-JMSVASOKSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C NPC127587 C20H26O5 346.18 -0.5753 3.11 4.704 0 3 79.15 14 2 25 0 InChI=1S/C20H26O5/c1-12(7-14-5-6-16(21)18(10-14)24-3)13(2)8-15-9-17(22)20(23)19(11-15)25-4/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13+/m0/s1 QGQBCKHIRCELEH-QWHCGFSZSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1cc(O)c(c(c1)OC)O)C)C NPC127604 C21H26O6 374.17 2.901 3.11 4.165 3 0 71.06 16 1 27 0 InChI=1S/C21H26O6/c1-7-14(3)20(22)26-11-9-10-16-12-17(24-5)19(18(13-16)25-6)27-21(23)15(4)8-2/h7-10,12-13H,11H2,1-6H3/b10-9+,14-7-,15-8- DDRSRJPRVMERSF-XFQHEFLPSA-N C/C=C(C(=O)OC/C=C/c1cc(OC)c(c(c1)OC)OC(=O)/C(=CC)/C)/C NPC127606 C28H48O4 448.36 -0.4243 4.1 5.832 4 4 80.92 14 4 32 1 InChI=1S/C28H48O4/c1-16(2)18(15-29)7-6-17(3)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h6-7,16-26,29-32H,8-15H2,1-5H3/b7-6+/t17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28-/m1/s1 OPELMUKUWKWTPN-QQGCWHOWSA-N OC[C@H](C(C)C)/C=C/[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C NPC127609 C23H36O5 392.26 0.2043 3.44 3.558 5 2 75.99 10 4 28 0 InChI=1S/C23H36O5/c1-13(2)23-12-14-15(10-18(23)27-20(3,4)28-23)21(5)8-7-9-22(6,19(25)26)17(21)11-16(14)24/h12-13,15-18,24H,7-11H2,1-6H3,(H,25,26)/t15-,16+,17+,18-,21+,22+,23-/m0/s1 XVQABXWHRIIOBL-SHCWEXKVSA-N O[C@@H]1C[C@@H]2[C@]([C@@H]3C1=C[C@]1(OC(O[C@H]1C3)(C)C)C(C)C)(C)CCC[C@@]2(C)C(=O)O NPC127624 C17H14O7 332.09 -1.9448 2.56 0.388 1 5 99.38 9 3 24 0 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 KZMACGJDUUWFCH-UHFFFAOYSA-O COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O NPC127647 C25H31NO11 521.19 -4.1957 2.89 0.719 11 4 178.92 17 3 37 1 InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/b8-7+/t13-,15+,16-,18+,19+,20-,21+,24-,25-/m0/s1 FWQZWKQALMIFIJ-ULVSZBDPSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@H](C(=O)[O-])C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC127656 C42H60O18 852.38 -5.0429 4.1 -0.28 18 9 280.82 21 8 60 2 InChI=1S/C42H60O18/c1-18-28(46)30(48)32(50)37(55-18)60-36-34(52)39(56-19(2)35(36)59-38-33(51)31(49)29(47)26(15-43)58-38)57-22-8-12-41(17-44)21(14-22)5-6-25-24(41)9-11-40(3)23(10-13-42(25,40)53)20-4-7-27(45)54-16-20/h4,7,14,16-19,22-26,28-39,43,46-53H,5-6,8-13,15H2,1-3H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-/m0/s1 YLZRFBHMEILVSF-RESWNAECSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC127674 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 DKBYSDUFSXFXMP-MRXNPFEDSA-N COc1cc2CCN3[C@@H](c2cc1OC)Cc1c(C3)c(O)c(cc1)OC NPC127676 C14H12O4 244.07 -0.2001 2.56 2.86 3 1 55.76 5 2 18 0 InChI=1S/C14H12O4/c1-17-13-8-12(18-14(16)9-13)7-4-10-2-5-11(15)6-3-10/h2-9,15H,1H3/b7-4+ VWYHYOYHRIWSJU-QPJJXVBHSA-N COc1cc(/C=C/c2ccc(cc2)O)oc(=O)c1 NPC127677 C34H42N2O4 542.31 0.2308 4.54 6.42 6 4 105.91 11 5 40 1 InChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)/b11-9+,15-14+,21-16+/t19-,22+,23-,24+,28-,30-,31-,32+,34+/m0/s1 HLDZSBBZXQCNRA-CJZHOQCSSA-N CC[C@@H]1C(=C[C@H]2[C@]3([C@@H]1[C@@H](N=C3O)[C@@H](c1c[nH]c3c1cccc3)C)C(=O)/C=C/[C@H](O)[C@H](O)/C(=C/[C@H](C/C=C/2)C)/C)C NPC127689 C30H46O4 470.34 0.5784 4.32 7.33 4 3 77.76 10 5 34 1 InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,19,21-24,31-32H,1,8-17H2,2-6H3,(H,33,34)/t19-,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 VYCXQYVHRGJDEW-RXIXQDTDSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C(=O)O)C)C NPC127696 C8H16O2 144.12 1.2277 2.12 1.865 2 0 26.3 8 0 10 0 InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 RXGUIWHIADMCFC-UHFFFAOYSA-N CC(COC(=O)C(C)C)C NPC127718 C30H50O3 458.38 0.6529 4.43 8.84 3 2 49.69 15 4 33 1 InChI=1S/C30H50O3/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-23-17-27(33-7)30(32)18-22(31)13-16-29(30,6)26(23)14-15-28(24,25)5/h9-10,17,19-22,24-27,31-32H,8,11-16,18H2,1-7H3/b10-9+/t20-,21+,22+,24-,25+,26+,27-,28-,29-,30+/m1/s1 VUFOXMDIRWBIJD-FYXBWFEZSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)OC)C NPC127720 C35H37NO8 599.25 -0.3858 4.32 8.389 9 1 121.25 14 6 44 1 InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1 MZSHQEJWMYSZEP-IMIUDZSCSA-N O=C(c1ccccc1)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@]3(C)O)OC(=O)c1ccccc1)OC2(C)C)OC(=O)c1cccnc1 NPC127730 C28H46N2O6 506.34 -4.1825 3.66 5.714 6 4 115.51 22 2 36 2 InChI=1S/C28H46N2O6/c1-35-30(28-27(34)26(33)25(32)24(22-31)36-28)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-23-18-16-19-29-21-23/h16,18-19,21,24-28,31-34H,2-5,7,9-15,17,20,22H2,1H3/t24-,25-,26+,27-,28-/m1/s1 AKXRKGGBNUIIRB-RKFAPSRVSA-N OC[C@H]1O[C@@H](N(CCCCCCCCCCC#CCCCCc2cccnc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC12774 C31H50O3 470.38 2.6005 4.54 9.728 3 1 46.53 11 5 34 1 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 COC(=O)[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 NPC127741 C36H48N4O8 664.35 -2.5242 4.1 7.82 12 2 158.4 16 3 48 2 InChI=1S/C36H48N4O8/c1-7-23(3)31-35(45)39(5)21-29(41)48-28(20-26-17-13-10-14-18-26)34(44)38-32(24(4)8-2)36(46)40(6)22-30(42)47-27(33(43)37-31)19-25-15-11-9-12-16-25/h9-18,23-24,27-28,31-32H,7-8,19-22H2,1-6H3,(H,37,43)(H,38,44)/t23-,24-,27-,28-,31+,32+/m1/s1 PMRINUPHTRWJOC-BZPSDGNJSA-N CC[C@H]([C@@H]1N=C(O)[C@H](OC(=O)CN(C)C(=O)[C@@H](N=C([C@H](OC(=O)CN(C1=O)C)Cc1ccccc1)O)[C@@H](CC)C)Cc1ccccc1)C NPC127775 C26H39NO6S 493.25 1.6869 3.44 2.691 7 3 145.19 11 2 34 0 InChI=1S/C26H39NO6S/c1-15-10-8-7-9-11-20(28)24(16(2)12-19-14-34-18(4)27-19)33-22(30)13-21(29)26(5,6)25(32)17(3)23(15)31/h9,11-12,14-15,17,20-21,23-24,28-29,31H,7-8,10,13H2,1-6H3/b11-9-,16-12+/t15-,17+,20-,21-,23-,24+/m0/s1 XHORAZNTIGWOJV-XNHPUFHFSA-N O=C1O[C@@H]([C@@H](O)/C=CCCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C NPC127782 C21H24O10 436.14 -3.715 2.67 0.399 5 7 177.14 14 3 31 1 InChI=1S/C21H24O10/c1-9-18(27)19(28)20(29)21(30-9)31-16-8-11(22)7-15(26)17(16)13(24)5-3-10-2-4-12(23)14(25)6-10/h2,4,6-9,18-23,25-29H,3,5H2,1H3/t9-,18-,19+,20+,21-/m0/s1 STVYFBYIKVYKRK-NNTGZONMSA-N Oc1cc(O)c(c(c1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C(=O)CCc1ccc(c(c1)O)O NPC127790 C31H42O5 494.30 2.6493 4.32 7.533 5 0 61.83 8 7 36 1 InChI=1S/C31H42O5/c1-18-15-31(35-24(18)33)16-19(25(34-6)36-31)20-9-11-28(5)22-8-7-21-26(2,3)23(32)10-12-29(21)17-30(22,29)14-13-27(20,28)4/h10,12,15,19-22,25H,7-9,11,13-14,16-17H2,1-6H3/t19-,20-,21+,22+,25+,27-,28+,29-,30+,31-/m1/s1 BITNKCGZAOAJNA-CTOJUNPXSA-N CO[C@H]1O[C@]2(C[C@@H]1[C@H]1CC[C@@]3([C@]1(C)CC[C@@]14[C@H]3CC[C@@H]3[C@]4(C1)C=CC(=O)C3(C)C)C)OC(=O)C(=C2)C NPC127798 C30H48O2 440.37 2.6567 4.54 10.115 2 0 34.14 8 5 32 1 InChI=1S/C30H48O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19,22-24H,9-18H2,1-8H3/t19-,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1 GPIWSGIAALYKPX-CITAGXGHSA-N O=C1C[C@]2(C)[C@@H](C)C(=O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C NPC127801 C48H82O19 962.55 -3.4721 4.65 2.336 19 13 318.37 34 7 67 3 InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 FBFMBWCLBGQEBU-RXMALORBSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC127824 C21H34O2 318.26 3.0034 3.55 4.059 2 0 21.76 8 2 23 0 InChI=1S/C21H34O2/c1-16-8-7-15-21(5)19(23-21)14-11-17(2)10-13-18(12-9-16)20(3,4)22-6/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m1/s1 IVESFYBFQSGMDH-YMYVTDHFSA-N COC(/C/1=C/C=C(C)/CC[C@H]2O[C@]2(CC/C=C(/CC1)C)C)(C)C NPC127827 C21H16O6 364.09 -0.4858 3.11 2.98 2 0 63.22 5 5 27 0 InChI=1S/C21H16O6/c1-23-17-7-12-5-14-15(9-25-21(14)22)20(13(12)8-18(17)24-2)11-3-4-16-19(6-11)27-10-26-16/h3-8H,9-10H2,1-2H3 TXDMVCNSUVLKHW-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)COC1=O NPC127853 C36H56O11 664.38 -1.0506 4.21 3.641 11 6 183.21 18 6 47 2 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1 SFZVDNKTWPZIJG-ACNZYQHGSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O NPC127857 C30H38O10 558.25 0.843 3.66 4.888 10 2 153.5 19 3 40 1 InChI=1S/C30H38O10/c1-8-28(5)15-19(40-24(34)18-12-10-9-11-13-18)23-29(6,16-22(32)33)20(27(3,4)26(36)38-7)14-21(39-17(2)31)30(23,37)25(28)35/h8-13,19-21,23,37H,1,14-16H2,2-7H3,(H,32,33)/t19-,20+,21-,23-,28+,29+,30+/m1/s1 ZNOSNEAHXFOXRY-KKKLMDDUSA-N COC(=O)C([C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@@H]([C@@]1(C)CC(=O)O)[C@H](OC(=O)c1ccccc1)C[C@](C2=O)(C)C=C)O)(C)C NPC127888 C21H22O7 386.14 1.7906 3 3.54 5 0 88.13 10 3 28 0 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 LYUZYPKZQDYMEE-CCGSVPMNSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)C NPC127894 C29H42O4 454.31 -3.2089 4.21 10.015 0 3 69.92 21 2 33 2 InChI=1S/C29H42O4/c1-33-29-21-25(20-28(32)23-29)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24-18-26(30)22-27(31)19-24/h2-3,18-23,30-32H,4-17H2,1H3/b3-2- NJAYBTLRHRIKOW-IHWYPQMZSA-N COc1cc(CCCCCCC/C=CCCCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC127917 C26H40O7 464.28 0.468 3.55 4.703 7 0 88.13 14 3 33 0 InChI=1S/C26H40O7/c1-14(2)19-9-11-25(7,32-17(5)28)23-21-13-15(3)20(30-16(4)27)10-12-26(8,33-18(6)29)24(31-21)22(19)23/h14,19-24H,3,9-13H2,1-2,4-8H3/t19-,20+,21-,22-,23-,24-,25-,26-/m1/s1 OZGFSWJUYGOEFE-LBMCJUAKSA-N CC(=O)O[C@H]1CC[C@@](C)(OC(=O)C)[C@@H]2O[C@H](CC1=C)[C@@H]1[C@H]2[C@H](CC[C@@]1(C)OC(=O)C)C(C)C NPC127933 C31H46O8 546.32 1.1745 3.99 6.594 8 1 108.36 21 3 39 2 InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1 TZJHOPZZDGIPGM-RKJNHNLOSA-N CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H](C[C@H]2O)C)(C)CCC(=C)C=C)OC(=O)C NPC127937 C21H24O6 372.16 -1.3226 3.11 2.343 2 2 93.06 14 2 27 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 NPC127944 C30H50 410.39 3.9976 4.76 14.408 0 0 0 8 5 30 1 InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 HHXYJYBYNZMZKX-PYQRSULMSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C NPC12795 C24H34O7 434.23 -2.3934 3.33 0.638 7 5 127.45 8 5 31 0 InChI=1S/C24H34O7/c1-21-11-18(27)20-17(5-8-23(29)10-15(26)4-7-22(20,23)13-25)24(21,30)9-6-16(21)14-2-3-19(28)31-12-14/h2-3,12,15-18,20,25-27,29-30H,4-11,13H2,1H3/t15-,16+,17+,18+,20+,21+,22-,23-,24-/m0/s1 WHVSTINJJCCIPI-RNROHMHZSA-N OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O NPC127975 C19H20O6 344.13 -2.6636 2.89 1.103 4 5 118.22 5 3 25 0 InChI=1S/C19H20O6/c20-14-3-1-10-5-12(14)13-6-11(2-4-15(13)21)8-17(23)19(25)9-18(24)16(22)7-10/h1-6,16-18,20-24H,7-9H2/t16-,17+,18+/m0/s1 QJFDNLWGPQQYCU-RCCFBDPRSA-N O[C@@H]1CC(=O)[C@H](O)Cc2ccc(c(c3cc(C[C@@H]1O)ccc3O)c2)O NPC127996 C25H32N2O6 456.23 -0.5756 3.33 1.539 7 1 88.54 12 5 33 0 InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 CXBGOBGJHGGWIE-ACSXSLCXSA-N COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3 NPC127997 C15H26O 222.20 1.2587 3 5.078 1 1 20.23 5 3 16 1 InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1 AYXPYQRXGNDJFU-RWXDJMAFSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O NPC128005 C8H12N2O2 168.09 -1.5437 1.9 -0.199 4 1 52.9 2 2 12 0 InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6+/m0/s1 WSLYCILIEOFQPK-NTSWFWBYSA-N OC1=N[C@@H](C)C(=O)N2[C@@H]1CCC2 NPC128019 C21H25NO4 355.18 0.0968 3.22 2.548 1 0 40.16 8 4 26 0 InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3 YOAUKNYXWBTMMF-UHFFFAOYSA-N COc1cc2CC3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC NPC128061 C20H38O2 310.29 -1.8413 3.44 8.936 2 0 26.3 19 0 22 2 InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11- LVGKNOAMLMIIKO-QXMHVHEDSA-N CCCCCCCC/C=CCCCCCCCC(=O)OCC NPC128062 C13H12O2 200.08 -0.4644 2.67 3.614 0 2 40.46 4 2 15 0 InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2 LVLNPXCISNPHLE-UHFFFAOYSA-N Oc1ccc(cc1)Cc1ccccc1O NPC128066 C25H38O4 402.28 1.3505 3.77 3.105 4 2 65.52 14 4 29 0 InChI=1S/C25H38O4/c1-7-14(2)21-17(10-8-9-15(3)22(27)16(4)13-26)18-11-20-24(5,28-20)12-19(18)23-25(21,6)29-23/h7-10,16-23,26-27H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+/m0/s1 LRMWKBJDHOHUEZ-HCZQMODJSA-N OC[C@@H]([C@@H](/C(=C/C=C/[C@H]1[C@@H]2C[C@@H]3O[C@@]3(C[C@H]2[C@H]2[C@]([C@H]1/C(=C/C)/C)(C)O2)C)/C)O)C NPC128084 C12H9BrN4O 304.00 -0.8618 2.12 1.443 4 4 84.26 3 3 18 0 InChI=1S/C12H9BrN4O/c13-6-3-9-11(10(18)4-6)7(5-16-9)8-1-2-15-12(14)17-8/h1-5,16,18H,(H2,14,15,17) PYQFQGXOARMGAQ-UHFFFAOYSA-N Brc1cc(O)c2c(c1)[nH]cc2c1cc[nH]c(=N)n1 NPC128115 C21H18N2O5 378.12 -1.6388 3 1.478 6 1 88.96 5 5 28 0 InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1 XVMZDZFTCKLZTF-NRFANRHFSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)OC NPC128123 C45H74O18 902.49 -4.4451 4.43 2.565 18 11 287.14 28 8 63 3 InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22-,23+,24-,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1 ROHLIYKWVMBBFX-XNZAAYBPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC128133 C27H40O6 460.28 -1.5325 3.77 0.997 6 4 99.38 7 6 33 0 InChI=1S/C27H40O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,16,18-22,28-31H,1,6-14H2,2-4H3/t16-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 YDCAYRNXFGXGAJ-DETVFNIRSA-N O[C@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@]3(O)C[C@H]3[C@]2(O)[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C NPC12815 C21H30O4 346.21 0.0788 3.33 4.547 4 1 63.6 15 1 25 1 InChI=1S/C21H30O4/c1-3-4-5-6-9-12-16-21(24)17-15-19(22)18(21)13-10-7-8-11-14-20(23)25-2/h7,9-10,12-13,15,17,24H,3-6,8,11,14,16H2,1-2H3/b10-7+,12-9-,18-13-/t21-/m0/s1 AWZZJUDSRONIBA-TXGKISOOSA-N CCCCC/C=CC[C@]1(O)C=CC(=O)/C/1=C/C=C/CCCC(=O)OC NPC12818 C15H20O3 248.14 1.7372 2.78 1.269 2 2 57.53 8 2 18 0 InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3 IWRJCMQFEMXOML-UHFFFAOYSA-N OCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C NPC128208 C20H24O5 344.16 -1.0123 3.11 2.93 1 2 68.15 10 3 25 0 InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+ GMXMKSFJQLFOSO-JARDSOJUSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O NPC128210 C28H39ClO10 570.22 0.496 3.33 2.138 10 1 137.96 15 4 39 0 InChI=1S/C28H39ClO10/c1-13(2)24(32)38-18-9-8-14(3)20(29)22-28(34,15(4)25(33)39-22)23(37-17(6)31)21-26(18,7)19(36-16(5)30)10-11-27(21)12-35-27/h13,15,18-23,34H,3,8-12H2,1-2,4-7H3/t15-,18-,19-,20-,21+,22-,23-,26-,27+,28-/m0/s1 QOXJMKFHEPATMO-MGBCRWKJSA-N CC(=O)O[C@H]1CC[C@@]2([C@H]3[C@@]1(C)[C@H](CCC(=C)[C@@H]([C@H]1[C@@]([C@H]3OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C(C)C)OC2 NPC128216 C15H10O4 254.06 -1.4203 2.67 4.474 2 2 66.76 3 3 19 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 NPC12823 C21H30O5 362.21 -0.7495 3.22 1.622 5 2 75.99 6 3 26 0 InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,18?,20+,21-/m0/s1 HZXIWBLGRBHNQF-WWXNXQHNSA-N COC1O[C@H]2C[C@H]3[C@@]1([C@@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O NPC128237 C16H20N2O3S2 352.09 0.7681 2.45 2.283 4 2 123.73 8 3 23 0 InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14-,16+/m0/s1 NOEXPDVJQLSPPC-UODBANLJSA-N C[C@@H]1SC(=N[C@H]1[C@@H]1SC[C@](N1C)(C)C(=O)O)c1ccccc1O NPC12824 C34H24O3 480.17 0.8468 4.87 11.342 1 2 57.53 6 5 37 1 InChI=1S/C34H24O3/c1-23-7-21-32(25-11-17-29(36)18-12-25)34(31(23)22-10-24-8-15-28(35)16-9-24)33(26-5-3-2-4-6-26)27-13-19-30(37)20-14-27/h2-9,11-21,35-36H,1H3 HNNJWBQSRKGCFY-UHFFFAOYSA-N O=C1C=CC(=C(c2c(C#Cc3ccc(cc3)O)c(C)ccc2c2ccc(cc2)O)c2ccccc2)C=C1 NPC128244 C18H9N3O 283.07 -0.2638 3 3.209 4 0 55.74 0 5 22 0 InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H BTAIBIXHXSXUFN-UHFFFAOYSA-N O=C1c2cccnc2c2c3c1nc1ccccc1c3ccn2 NPC128246 C15H20O4 264.14 0.099 2.67 -0.216 4 2 66.76 3 3 19 0 InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9+,10+,11+,12+,13-,14-/m1/s1 AEWOONBLAKEKSC-LZRJYULZSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)[C@@H]([C@@H]1[C@H](CC2=C)O)C NPC128248 C20H28O2 300.21 0.9014 3.44 7.946 2 1 37.3 7 3 22 1 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 OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NPC128249 C17H14O4 282.09 -0.4673 2.89 2.843 2 2 66.76 5 3 21 0 InChI=1S/C17H14O4/c18-14-5-1-11(2-6-14)9-13-10-21-17(20)16(13)12-3-7-15(19)8-4-12/h1-8,18-19H,9-10H2 ULAOSFXVLZDDJW-UHFFFAOYSA-N Oc1ccc(cc1)CC1=C(C(=O)OC1)c1ccc(cc1)O NPC128265 C21H24N2O3 352.18 -0.6544 3.22 3.069 5 1 54.56 4 5 26 0 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16+,19+/m1/s1 GRTOGORTSDXSFK-OYWVLEMYSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C NPC128276 C20H28O4 332.20 1.5331 3.22 3.474 4 0 60.44 5 2 24 0 InChI=1S/C20H28O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3/b14-7+/t13-,17-,19-/m1/s1 CEQROOCLRKQPND-XHCDGEASSA-N C[C@@H]1CC/C=C(C)/C(=O)C[C@@H]([C@H]2C=C(CC(=O)C1)C(=O)O2)C(C)C NPC128280 C16H26O2 250.19 3.9251 3 4.763 2 0 26.3 13 0 18 0 InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ NWKXNIPBVLQYAB-VDQVFBMKSA-N COC(=O)/C=C(/CC/C=C(/CCC=C(C)C)C)C NPC128293 C23H22O7 410.14 -0.938 3.22 1.039 2 1 83.45 7 5 30 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 NPC128303 C50H90N10O11 1006.68 -3.8663 4.65 5.724 21 11 346.72 53 2 71 4 InChI=1S/C50H90N10O11/c1-12-13-14-15-16-17-18-19-40(64)59-27-34(62)25-38(59)46(69)60-28-33(61)24-37(60)44(67)56-41(31(6)7)45(68)58-50(10,11)47(70)54-35(20-21-39(52)63)43(66)57-49(8,9)48(71)55-36(23-30(4)5)42(65)53-32(26-51)22-29(2)3/h29-38,41,61-62H,12-28,51H2,1-11H3,(H2,52,63)(H,53,65)(H,54,70)(H,55,71)(H,56,67)(H,57,66)(H,58,68)/t32-,33+,34+,35-,36-,37-,38-,41-/m0/s1 NVJOHXLMVTYSFU-DSBHZGLUSA-N CCCCCCCCCC(=O)N1C[C@@H](C[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=N[C@H](C(=NC(C(=N[C@H](C(=NC(C(=N[C@H](C(=N[C@@H](CC(C)C)CN)O)CC(C)C)O)(C)C)O)CCC(=N)O)O)(C)C)O)C(C)C)O)O)O NPC12831 C29H46N2O 438.36 -2.8105 4.32 11.628 3 1 56.65 22 1 32 2 InChI=1S/C29H46N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h11,13,17,19,24-25,27,31H,1-10,12,14-16,18,20-23H2/b13-11-,19-17- QGDQDPSBJUBCRE-OHNCOSGTSA-N N#CCCCCCCCCCCCCCCCC/C=CC/C=CCCc1ccc([nH]1)C=O NPC128321 C23H32O3 356.24 1.7627 3.66 6.986 1 0 35.53 7 4 26 1 InChI=1S/C23H32O3/c1-15-7-10-20-21(3,4)11-6-12-23(20)22(15,5)14-17-13-18(25-16(2)24)8-9-19(17)26-23/h8-9,13,15,20H,6-7,10-12,14H2,1-5H3/t15-,20-,22+,23-/m0/s1 MQRRSNNZKRHXGT-QMEZDXFZSA-N CC(=O)Oc1ccc2c(c1)C[C@]1([C@]3(O2)CCCC([C@@H]3CC[C@@H]1C)(C)C)C NPC128335 C6H14O2 118.10 -1.1043 1.9 0.661 2 1 29.46 7 0 8 0 InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3 POAOYUHQDCAZBD-UHFFFAOYSA-N CCCCOCCO NPC128337 C24H28O10 476.17 -2.7627 3 0.032 6 5 147.3 11 5 34 0 InChI=1S/C24H28O10/c1-10-18(27)13(9-30-2)22-17-15(7-14(31-21(10)17)11-3-5-12(26)6-4-11)32-23-20(29)19(28)16(8-25)33-24(23)34-22/h3-6,14-16,19-20,23-29H,7-9H2,1-2H3/t14-,15+,16+,19+,20-,23+,24-/m0/s1 JFVFNGFBNXMZAT-MYWLWKOOSA-N COCc1c(O)c(C)c2c3c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]3C[C@H](O2)c1ccc(cc1)O)O)O NPC128346 C24H34O2 354.26 1.3604 3.88 7.644 2 0 34.14 6 4 26 1 InChI=1S/C24H34O2/c1-22(2)11-5-12-24(4)19-10-13-23(3)18(17(19)7-9-21(22)24)8-6-16(14-25)20(23)15-26/h6-7,14-15,18-21H,5,8-13H2,1-4H3/t18-,19-,20-,21-,23-,24+/m0/s1 ZUQQZYOCHBYEJX-IFQWMDHTSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O NPC128348 C17H18O5 302.12 -1.1908 2.78 1.947 1 2 75.99 10 2 22 0 InChI=1S/C17H18O5/c1-21-16-9-13(19)10-17(22-2)14(16)7-8-15(20)11-3-5-12(18)6-4-11/h3-6,9-10,18-19H,7-8H2,1-2H3 WRSUVSOOJHAIRI-UHFFFAOYSA-N COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)O)OC NPC128350 CH2Cl2 83.95 1.0729 1.35 1.519 0 0 0 2 0 3 0 InChI=1S/CH2Cl2/c2-1-3/h1H2 YMWUJEATGCHHMB-UHFFFAOYSA-N ClCCl NPC128368 C17H24O2 260.18 1.0255 3.11 6.697 2 0 26.3 7 2 19 1 InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1 TTYVYRHNIVBWCB-VNQPRFMTSA-N C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccccc1)C(C)C NPC128403 C41H46O25 938.23 -5.3661 3.22 -1.948 21 13 420.79 32 5 66 3 InChI=1S/C41H46O25/c42-19-5-1-17(9-20(19)43)3-7-29(48)62-24-15-41(60,12-22(45)32(24)51)39(58)61-16-27-34(53)35(54)36(55)37(66-27)65-23-6-2-18(10-21(23)44)4-8-30(49)63-25-13-40(59,38(56)57)14-26(33(25)52)64-31(50)11-28(46)47/h1-10,22,24-27,32-37,42-45,51-55,59-60H,11-16H2,(H,46,47)(H,56,57)/b7-3+,8-4+/t22-,24-,25-,26-,27-,32-,33+,34-,35+,36-,37-,40-,41+/m1/s1 DHPNADKGHOWBIT-QDUJPEEKSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)CC(=O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O[C@@H]1O[C@H](COC(=O)[C@]2(O)C[C@@H](O)[C@H]([C@@H](C2)OC(=O)/C=C/c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC128428 C9H10O4 182.06 -1.2263 2.01 0.786 1 2 66.76 6 1 13 0 InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3 GKSGTWUNURZTKD-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)C NPC128429 C21H28O7 392.18 1.8213 3 2.233 7 0 95.97 9 2 28 0 InChI=1S/C21H28O7/c1-11(2)19(24)27-16-10-21(6,28-14(5)22)17(23)8-7-12(3)9-15-18(16)13(4)20(25)26-15/h12,15-16,18H,1,4,7-10H2,2-3,5-6H3/t12-,15+,16-,18-,21+/m0/s1 HBRKQMNFEIZZOU-AGKHZPTMSA-N C[C@H]1CCC(=O)[C@](C)(OC(=O)C)C[C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(=C)C NPC128475 C28H46O6 478.33 -0.2168 3.88 4.229 6 4 99.38 10 6 34 0 InChI=1S/C28H46O6/c1-14-11-28(34-24(14,2)3)27(6,32)23-21(33-28)10-17-16-8-7-15-9-18(29)19(30)12-25(15,4)22(16)20(31)13-26(17,23)5/h14-23,29-32H,7-13H2,1-6H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23-,25-,26-,27+,28-/m0/s1 BCZIXMFNQQMCFI-LMGJWPTFSA-N O[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)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 NPC128476 C22H26N2O5 398.18 -1.363 3.11 0.981 5 2 80.26 6 6 29 0 InChI=1S/C22H26N2O5/c1-27-16-10-14-13(9-15(16)25)22-4-7-24-6-3-17-21(20(22)24,5-8-29-17)11-12(18(22)23-14)19(26)28-2/h9-10,17,20,23,25H,3-8,11H2,1-2H3/t17-,20-,21+,22-/m0/s1 LZVMXRSCSWSPDH-MVWVFHAYSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5CCN2CC4)cc(c(c3)OC)O NPC128488 C29H42O4 454.31 1.4238 4.21 7.93 4 0 52.6 10 5 33 1 InChI=1S/C29H42O4/c1-17(2)6-11-26-18(3)23-9-10-25-22-8-7-20-16-21(31)12-14-28(20,5)24(22)13-15-29(23,25)27(33-26)32-19(4)30/h12,14,16-18,22-27H,6-11,13,15H2,1-5H3/t18-,22+,23+,24-,25-,26+,27-,28-,29-/m0/s1 WIPYMKSRJRYILK-YBDPVWQPSA-N CC(CC[C@H]1O[C@H](OC(=O)C)[C@]23[C@@H]([C@@H]1C)CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)C=CC(=O)C=C2CC1)C NPC128496 C29H46O3 442.34 3.0149 4.32 9.683 3 2 57.53 15 4 32 1 InChI=1S/C29H46O3/c1-7-21-23(30)17-24-27(6)13-11-22(20(4)10-8-9-19(2)3)26(27,5)15-16-29(24)18-28(21,29)14-12-25(31)32/h7,9,20-24,30H,1,8,10-18H2,2-6H3,(H,31,32)/t20-,21-,22-,23+,24+,26-,27+,28-,29+/m1/s1 JCKMCGRZLQGGCS-IRUUMJFPSA-N C=C[C@@H]1[C@@H](O)C[C@@H]2[C@]3([C@]1(CCC(=O)O)C3)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CCC=C(C)C)C)C NPC128501 C26H41NO4 431.30 0.1248 3.77 4.497 5 1 71.42 20 2 31 1 InChI=1S/C26H41NO4/c1-5-6-7-8-10-13-22(30-4)14-11-9-12-15-24(28)27-19-18-21(3)26-23(31-26)17-16-20(2)25(26)29/h9,11,16,22-23H,3,5-8,10,12-15,17-19H2,1-2,4H3,(H,27,28)/b11-9+/t22-,23+,26+/m0/s1 MNBBBIJBVPWYSD-AIIVTHQSSA-N CCCCCCC[C@@H](C/C=C/CCC(=NCCC(=C)[C@@]12O[C@@H]1CC=C(C2=O)C)O)OC NPC128520 C8H8O3 152.05 0.6352 2.01 1.389 3 1 46.53 3 1 11 0 InChI=1S/C8H8O3/c1-2-3-7-4-6(9)5-8(10)11-7/h2-5,9H,1H3/b3-2+ LAZYRSUGAIOZQO-NSCUHMNNSA-N C/C=C/c1cc(O)cc(=O)o1 NPC128529 C21H24O7 388.15 1.0446 3 3.873 5 0 88.13 11 3 28 0 InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 KLUTZDJBVDPOFE-WOJBJXKFSA-N CC(CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)C NPC12854 C20H20O5 340.13 0.1248 3.11 1.589 3 1 64.99 8 3 25 0 InChI=1S/C20H20O5/c1-4-5-11-8-13-18(23-3)16(17(11)21)20(13,2)19(22)12-6-7-14-15(9-12)25-10-24-14/h4,6-9,16,19,22H,1,5,10H2,2-3H3/t16-,19+,20+/m0/s1 NOXNHMNKQIHADP-PWIZWCRZSA-N C=CCC1=CC2=C([C@H](C1=O)[C@]2(C)[C@@H](c1ccc2c(c1)OCO2)O)OC NPC128559 C15H28N2O5 316.20 -1.5532 2.34 1.179 5 2 99.43 18 0 22 1 InChI=1S/C15H28N2O5/c1-12(2)11-14(19)17(21)10-6-4-5-9-16-13(18)7-8-15(20)22-3/h12,21H,4-11H2,1-3H3,(H,16,18) HXFAPJCUUWBIQZ-UHFFFAOYSA-N COC(=O)CCC(=NCCCCCN(C(=O)CC(C)C)O)O NPC128560 C19H19NO4 325.13 -0.4201 3 1.645 1 1 51.16 4 5 24 0 InChI=1S/C19H19NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m1/s1 JCAGCHGPDTYNCD-CYBMUJFWSA-N COc1cc2C[C@H]3N(C)CCc4c3c(c2cc1O)c1OCOc1c4 NPC12857 C8H11N 121.09 -0.3065 2.23 2.732 1 1 12.03 3 1 9 0 InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 RIWRFSMVIUAEBX-UHFFFAOYSA-N CNCc1ccccc1 NPC128572 C49H80O21 1004.52 -5.6254 4.54 2.073 21 11 314.83 25 10 70 2 InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20-46,50-60H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+/m0/s1 GLLQBFOUGGRCKY-YDJQLIBBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@@H](CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC128582 C30H28N6O6S4 696.10 -1.9808 3 0.57 12 4 246.96 7 6 46 1 InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1 PZPPOCZWRGNKIR-PNVYSBBASA-N OC[C@]12SS[C@]3(N(C1=O)[C@H]1Nc4c([C@]1(C3)[C@@]13C[C@]56N([C@H]3Nc3c1cccc3)C(=O)[C@](SS5)(N(C6=O)C)CO)cccc4)C(=O)N2C NPC128608 C15H24O2 236.18 0.5723 2.89 3.951 2 1 37.3 6 3 17 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 NPC128633 C10H8O3 176.05 0.2182 2.23 2.051 1 0 35.53 2 2 13 0 InChI=1S/C10H8O3/c1-12-8-3-2-4-9-7(8)5-6-10(11)13-9/h2-6H,1H3 XYFXTIBDEAZMAH-UHFFFAOYSA-N COc1cccc2c1ccc(=O)o2 NPC128644 C31H52O4 488.39 2.9822 4.43 8.824 4 2 66.76 19 3 35 1 InChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/b16-10+/t22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 LCXMNWRVOPYUAP-VMKFJFSKSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](C/C=C/C(O)(C)C)(O)C)C)C(=C)C NPC128645 C11H10O 158.07 -0.4487 2.56 4.285 1 1 20.23 2 2 12 0 InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2 MFGWMAAZYZSWMY-UHFFFAOYSA-N OCc1ccc2c(c1)cccc2 NPC128672 C15H24O5 284.16 -0.0362 2.56 0.351 5 3 86.99 9 2 20 0 InChI=1S/C15H24O5/c1-9-5-10(16)6-14(4)8-12(17)11(13(2,3)18)7-15(9,14)20-19/h5,11-12,17-19H,6-8H2,1-4H3/t11-,12-,14-,15-/m1/s1 CTUOBCVXUFENAP-QHSBEEBCSA-N OO[C@]12C[C@H]([C@@H](C[C@@]2(C)CC(=O)C=C1C)O)C(O)(C)C NPC128683 C42H47NO12 757.31 2.4926 4.65 4.64 11 3 183.97 18 6 55 1 InChI=1S/C42H47NO12/c1-17(2)21-11-27-23(39(46)50-9)13-29(52-27)33(19(5)6)31-15-25(41(48)54-31)35(37(21)44)43-36-26-16-32(55-42(26)49)34(20(7)8)30-14-24(40(47)51-10)28(53-30)12-22(18(3)4)38(36)45/h13-16,21-22,31-38,43-45H,1,3,5,7,11-12H2,2,4,6,8-10H3/t21-,22-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1 JNHYDXTWWOIVKJ-XSDNBSJSSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)[C@H](C1=C[C@H]([C@H]2C(=C)C)OC1=O)N[C@@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C NPC128698 C21H31NO2 329.24 -0.6683 3.44 3.822 3 1 52.32 3 5 24 0 InChI=1S/C21H31NO2/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h3,12,14-18H,4-11,22H2,1-2H3/t12-,14+,15+,16+,17-,18-,20-,21-/m0/s1 LFGPYDIPRZAYQB-KWUKWGFESA-N N[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](OC2=O)C)C1)C NPC12870 C11H16O 164.12 1.1631 2.56 4.075 0 0 9.23 6 1 12 0 InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3 YVLHTQPPMZOCOW-UHFFFAOYSA-N COc1cc(ccc1C)C(C)C NPC128713 C5H6O5 146.02 -0.6738 1.46 -1.056 5 2 91.67 6 0 10 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 OC(=O)CCC(=O)C(=O)O NPC12872 C15H20O4 264.14 0.2071 2.67 0.669 4 1 63.6 3 3 19 0 InChI=1S/C15H20O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h7,9-10,12-13,16H,2,4-6H2,1,3H3/t7-,9-,10-,12+,13+,15-/m0/s1 XLRYOOUAAMONBB-RUGIBXIASA-N O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)CC2 NPC128723 C14H18O2 218.13 1.4362 2.78 3.26 1 2 40.46 8 1 16 0 InChI=1S/C14H18O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-6,8,10,15-16H,7,9H2,1-2H3/b4-3+ UJHVAGVJXNRBBS-ONEGZZNKSA-N OC/C=C/c1ccc(c(c1)CC=C(C)C)O NPC128730 C14H14O3 230.09 1.2325 2.67 5.295 2 0 35.53 7 1 17 1 InChI=1S/C14H14O3/c1-3-4-11-17-13-8-5-12(6-9-13)7-10-14(15)16-2/h4-10H,1,11H2,2H3/b10-7+ LUTXPQCBZWHPTG-JXMROGBWSA-N C=C=CCOc1ccc(cc1)/C=C/C(=O)OC NPC128733 C19H24O6 348.16 0.206 2.89 0.505 6 1 89.9 4 3 25 0 InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5+/t11-,15+,16+,17-,19+/m0/s1 OFFWLZVJUHOBDO-MXVGUXNDSA-N O=C1C[C@H](C/C=C2/C(=O)O[C@H](C[C@@]3(O[C@H](C1)C(=O)C3)C)[C@H]2O)C(=C)C NPC12875 C26H30O4 406.21 2.8231 3.88 4.847 0 2 58.92 11 4 30 0 InChI=1S/C26H30O4/c1-14(2)6-8-17-22(27)11-10-19-24(17)29-13-21-20-12-16(5)23(28)18(9-7-15(3)4)25(20)30-26(19)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1 XQHLJEHHIHCILO-LVXARBLLSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1cc(c(c2CC=C(C)C)O)C)C NPC128751 C20H25NO 295.19 -1.565 3.44 6.542 1 2 36.02 9 3 22 1 InChI=1S/C20H25NO/c1-3-4-5-6-7-10-15-14(2)19(22)13-17-16-11-8-9-12-18(16)21-20(15)17/h8-9,11-13,21-22H,3-7,10H2,1-2H3 ADLBIVFEKWBVKQ-UHFFFAOYSA-N CCCCCCCc1c(C)c(O)cc2c1[nH]c1c2cccc1 NPC128795 C31H44O10 576.29 1.5487 3.77 5.275 10 1 134.66 22 3 41 2 InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29-,30-,31-/m0/s1 MXZZEEMZKQYYNV-PCCLTOHNSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](OC(=O)C)[C@H]([C@]23[C@@H]1C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O NPC12881 C24H26O5 394.18 0.4938 3.55 4.915 5 1 80.67 9 3 29 0 InChI=1S/C24H26O5/c1-15-11-21(29-22(28)10-9-17-7-5-4-6-8-17)24(3)19(14-26)18(13-25)12-20(27)23(24)16(15)2/h4-10,12-15,19-21,23,27H,2,11H2,1,3H3/b10-9+/t15-,19-,20-,21+,23+,24-/m0/s1 OKDTYBVVAITUOQ-HNESARCWSA-N O=C[C@H]1C(=C[C@@H]([C@@H]2[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H](C2=C)C)O)C=O NPC128816 C19H28O8 384.18 0.4477 2.67 2.925 8 1 100.52 9 3 27 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 OC(=O)CCC(=O)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 NPC128823 C14H13NO2 227.09 -0.9209 2.67 2.403 2 2 45.25 4 3 17 0 InChI=1S/C14H13NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-7,15-16H,8H2,1H3 KNKVHLASDDREQS-UHFFFAOYSA-N COc1cc(CO)cc2c1[nH]c1c2cccc1 NPC128825 C8H8O3 152.05 -0.4491 2.01 2.585 2 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 OSWPMRLSEDHDFF-UHFFFAOYSA-N COC(=O)c1ccccc1O NPC128828 C40H54O4 598.40 7.1056 5.42 8.545 4 2 70.06 21 3 44 1 InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1 CNOIXMULOQWVGR-ABUIXNMTSA-N C/C(=CC=CC=C(C=CC=C(C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)C NPC128863 C18H16O8 360.08 -2.0399 2.56 0.664 1 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3 BAIRXMVFPKLWSE-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OC NPC128877 C13H15Br2N3O2 402.95 0.2759 2.12 1.849 4 2 88.14 11 1 20 0 InChI=1S/C13H15Br2N3O2/c14-10-6-9(2-3-16)7-11(15)13(10)20-5-1-4-18-12(19)8-17/h6-7H,1-5,16H2,(H,18,19) VLXGYEMZRIGDRH-UHFFFAOYSA-N NCCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C#N NPC12889 C9H14O 138.10 2.6352 2.34 1.898 1 0 17.07 6 0 10 0 InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3 MTZWHHIREPJPTG-UHFFFAOYSA-N O=C(C=C(C)C)C=C(C)C NPC12890 C40H46ClNO9 719.29 2.7391 4.65 2.948 9 5 181.79 13 2 51 0 InChI=1S/C40H46ClNO9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19H2,1-7H3,(H,42,51)/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1 AXEGRHYJHHPVDH-UMKVKWLOSA-N O[C@@H]1/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(=O)c2c3C(=O)C(=C(C(=O)c3cc(c2O)C)N=C(/C(=CC=C/C=C/[C@@H]([C@H](CC(=O)/C(=C/C1)/C)O)C)/C)O)Cl NPC128925 C41H66O13 766.45 -1.8427 4.54 4.585 13 8 215.83 21 7 54 2 InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,38+,39-,40-,41+/m1/s1 SLQHZBXUSQZYTB-UFKAPOGOSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3[C@@H](C(CC2)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128951 C27H48O6 468.35 -2.0077 3.77 3.915 6 6 121.38 16 4 33 1 InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)17-12-19(30)24-25(17,3)11-9-21-26(4)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26+,27-/m0/s1 MTSTUXPJLVKFMK-ASNYPYBWSA-N OC[C@H](CCC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)C NPC128961 C23H22O6 394.14 0.0857 3.33 3.506 1 0 63.22 9 4 29 0 InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3 OBIUGMGQVQMVSK-UHFFFAOYSA-N COc1cc(OC)c(cc1c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C)OC NPC128996 C18H36O2 284.27 -4.0503 3.22 8.419 2 0 26.3 18 0 20 2 InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3 LSTDYDRCKUBPDI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC(=O)C NPC129004 C20H30O4 334.21 -0.6873 3.22 2.596 4 3 77.76 6 4 24 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 O[C@H]1C[C@H]2[C@]3(C)CCCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C NPC12904 C9H18O2 158.13 -1.0941 2.23 2.982 2 0 26.3 9 0 11 0 InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 CFNJLPHOBMVMNS-UHFFFAOYSA-N CCCCCOC(=O)CCC NPC129042 C29H35N3O2 457.27 5.0746 4.1 7.129 5 3 80.97 15 3 34 1 InChI=1S/C29H35N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,32H,1,6,12-13H2,2-5,7-8H3,(H,30,34)(H,31,33)/b24-16- VSBQPALPNZDMGB-JLPGSUDCSA-N C=CC(c1[nH]c2c(c1/C=c/1\c(O)c(=C)nc1O)cc(cc2CC=C(C)C)CC=C(C)C)(C)C NPC129053 C25H26O6 422.17 -0.0503 3.55 5.621 3 2 93.06 11 4 31 1 InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3/t18-/m0/s1 PTQKDRQFGLKODH-SFHVURJKSA-N CC(CC(=O)c1c(O)c2c(cc(=O)oc2c2c1O[C@@H](C2)C(O)(C)C)c1ccccc1)C NPC12907 C11H18O2 182.13 2.64 2.45 3.028 2 0 26.3 9 0 13 0 InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+ FQMZVFJYMPNUCT-YRNVUSSQSA-N O=COC/C=C(/CCC=C(C)C)C NPC129080 C21H28O4 344.20 2.0031 3.33 4.018 4 1 71.44 10 3 25 0 InChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,23H,1,8-9H2,2-7H3/t12-,13+,20+,21?/m1/s1 WBAVIIHCFULVRM-AZSXHDHRSA-N CC(=C)[C@H]1CC23[C@H](C1(C)C)C[C@](C3=O)(C(=C(C2=O)C(=O)C(C)C)O)C NPC1291 C14H15NO8 325.08 -3.356 2.01 -1.48 6 6 152.2 6 4 23 1 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-VAQXVFCMSA-N O[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)N=C(c1c2cc2OCOc2c1O)O NPC129100 C6H13NO5 179.08 -2.803 1.46 -1.764 6 5 116.17 6 1 12 0 InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 MSWZFWKMSRAUBD-QZABAPFNSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N NPC129106 C25H28O4 392.20 2.1811 3.77 4.735 0 2 58.92 10 4 29 0 InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 HOGHBEDTLGAJAS-CPJSRVTESA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C NPC129132 C16H14O5 286.08 -1.3354 2.67 2.32 1 3 86.99 8 2 21 0 InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+ OWGUBYRKZATRIT-QPJJXVBHSA-N COc1cc(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)O NPC129150 C24H36O5 404.26 4.0972 3.55 4.691 5 2 83.83 21 0 29 1 InChI=1S/C24H36O5/c1-19(10-6-12-21(3)16-17-25)8-5-9-20(2)11-7-13-22(4)18-29-24(28)15-14-23(26)27/h9-10,13-16,25H,5-8,11-12,17-18H2,1-4H3,(H,26,27)/b15-14+,19-10+,20-9+,21-16+,22-13+ AEHIZBVRKDBILT-KCSPCAOWSA-N OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/COC(=O)/C=C/C(=O)O)C)C)C)C NPC129165 C29H48O 412.37 1.2566 4.54 11.261 1 1 20.23 12 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 JZVFJDZBLUFKCA-FXIAWGAOSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C NPC129176 C22H28O3 340.20 2.3138 3.55 5.539 0 2 49.69 13 2 25 1 InChI=1S/C22H28O3/c1-14(6-8-18-13-19(23)9-11-21(18)24)7-10-20-15(2)12-22(25-5)17(4)16(20)3/h6,9,11-13,23-24H,7-8,10H2,1-5H3/b14-6+ FFAKJAIQHPBXPV-MKMNVTDBSA-N COc1cc(C)c(c(c1C)C)CC/C(=C/Cc1cc(O)ccc1O)/C NPC129217 C23H22O11 474.12 -3.5527 2.78 0.765 7 5 172.21 12 4 34 0 InChI=1S/C23H22O11/c1-9-17(28)21(32-10(2)24)19(30)23(31-9)34-22-18(29)16-14(27)7-13(26)8-15(16)33-20(22)11-3-5-12(25)6-4-11/h3-9,17,19,21,23,25-28,30H,1-2H3/t9-,17-,19+,21+,23-/m0/s1 APRVHMRKRPHQLM-NDUFOHEISA-N CC(=O)O[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(cc1)O NPC129263 C18H26O2 274.19 0.0678 3.22 5.123 2 2 40.46 12 0 20 1 InChI=1S/C18H26O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,14,16,19-20H,3-5,7,9,11,13,15,17-18H2/b2-1-,16-14- LETMGPQSRWMBMO-FBOKGXLDSA-N OCCCCCCCC/C=CCC#CC#C/C=CCO NPC129264 C28H24O13 568.12 -4.5229 3.11 1.641 8 7 212.67 14 5 41 1 InChI=1S/C28H24O13/c29-14-5-1-12(2-6-14)25-26(22(34)20-17(32)9-16(31)10-18(20)39-25)41-28-24(36)23(35)21(33)19(40-28)11-38-27(37)13-3-7-15(30)8-4-13/h1-10,19,21,23-24,28-33,35-36H,11H2/t19-,21-,23+,24-,28+/m1/s1 NCBKJJUGNHXLCL-WTKNUQOISA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC12931 C46H70O2 654.54 9.5822 6.3 15.094 0 2 40.46 34 1 48 2 InChI=1S/C46H70O2/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,47-48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ RFUXBANISHMTPU-LQOKPSQISA-N C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)ccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C NPC12933 C30H50O5 490.37 -0.0609 4.21 7.078 5 4 97.99 16 5 35 1 InChI=1S/C30H50O5/c1-18(7-10-23(32)26(4,5)35)19-11-14-30(24(33)34)21-9-8-20-25(2,3)22(31)12-13-28(20)17-29(21,28)16-15-27(19,30)6/h18-23,31-32,35H,7-17H2,1-6H3,(H,33,34)/t18-,19-,20+,21-,22+,23-,27-,28-,29+,30+/m1/s1 WDJQHANSLSJHNN-XEPWAXDFSA-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(=O)O)CC[C@H](C(O)(C)C)O NPC129340 C38H60O9 660.42 1.8243 4.65 7.555 9 4 142.75 22 5 47 1 InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3/t23-,24-,27-,28+,29-,30-,31+,32-,34+,36-,37-,38+/m1/s1 LVGXQNCCBAHXHL-RZAPKCPPSA-N OC[C@H]1O[C@@H](OC(=O)[C@@H]([C@H]2CC[C@@]3([C@]2(C)CCC2=C3CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)OC(=O)C)C)CCC=C(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC12936 C15H14O 210.10 -0.1666 3 6.66 1 0 17.07 4 2 16 1 InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 QGGZBXOADPVUPN-UHFFFAOYSA-N O=C(c1ccccc1)CCc1ccccc1 NPC129372 C36H62O9 638.44 0.0217 4.43 4.981 9 7 160.07 22 5 45 1 InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36+/m0/s1 RAQNTCRNSXYLAH-PQYWRUIPSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC129373 C23H38O2 346.29 -2.9959 3.77 9.57 0 2 40.46 18 1 25 2 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h7-8,18-20,24-25H,2-6,9-17H2,1H3/b8-7- YPWFIMVHFFOLQG-FPLPWBNLSA-N CCCCCC/C=CCCCCCCCCCc1cc(O)ccc1O NPC129393 C50H82O23 1050.52 -7.234 4.43 -1.047 23 14 374.13 35 8 73 3 InChI=1S/C50H82O23/c1-20(2)6-5-7-21(15-51)25-14-26(55)32-22-8-9-24-33(57)28(11-13-49(24,3)23(22)10-12-50(25,32)4)67-47-41(65)43(42(31(18-54)70-47)71-45-39(63)37(61)35(59)29(16-52)68-45)72-48-44(34(58)27(56)19-66-48)73-46-40(64)38(62)36(60)30(17-53)69-46/h9,20-23,25,27-48,51-54,56-65H,5-8,10-19H2,1-4H3/t21-,22+,23-,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+/m0/s1 IJPWIQIOFWYNHK-PBEIORKZSA-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(=O)C[C@@H]3[C@@H](CCCC(C)C)CO)C)[C@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O NPC129412 C20H35NO 305.27 -2.4087 3.44 9.052 2 1 32.86 16 1 22 2 InChI=1S/C20H35NO/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(17-22)21-19/h15-18,21H,3-14H2,1-2H3 XMSFQSOGXJQHKU-UHFFFAOYSA-N O=Cc1ccc([nH]1)CCCCCCCCCCCCC(C)C NPC129417 C26H34O12 538.21 -4.1428 3 0.107 8 7 187.76 18 4 38 1 InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,25+,26-/m0/s1 SXGSYHDLSPXCMU-QMFIMPQNSA-N OC[C@H]1[C@@H](OC[C@@]1(O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O NPC129419 C15H16O5 276.10 -0.3433 2.56 -1.54 5 2 83.83 4 3 20 0 InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12-,13+,14+/m1/s1 VJQAFLAZRVKAKM-QQUHWDOBSA-N OCC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O NPC129434 C33H48O11 620.32 -1.5861 3.88 1.158 11 6 183.21 15 6 44 2 InChI=1S/C33H48O11/c1-14-16(13-42-32-30(40)29(39)28(38)26(12-34)44-32)8-25(43-31(14)41)15(2)21-4-5-22-19-11-23(36)20-9-17(35)10-24(37)27(20)18(19)6-7-33(21,22)3/h15,17-19,21-23,25-26,28-30,32,34-36,38-40H,4-13H2,1-3H3/t15-,17+,18-,19+,21+,22-,23-,25+,26+,28+,29-,30+,32+,33+/m0/s1 DKRAEDZNHJHJAB-YJKJOOOHSA-N OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H](C3=C2C(=O)C[C@@H](C3)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC12944 C28H35NO13 593.21 -3.9093 3 1.07 13 6 227.22 21 3 42 3 InChI=1S/C28H35NO13/c1-4-16-17(6-5-14-8-15(24(34)35)10-29(9-14)19(26(38)39)7-13(2)3)18(25(36)37)12-40-27(16)42-28-23(33)22(32)21(31)20(11-30)41-28/h4-6,8-10,12-13,16-17,19-23,27-28,30-33H,1,7,11H2,2-3H3,(H2-,34,35,36,37,38,39)/b6-5+/t16-,17+,19+,20-,21-,22+,23-,27+,28+/m1/s1 NRCYLHJBIBALDE-TUXMONONSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@H](C(=O)[O-])CC(C)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC129458 C18H19BrO2 346.06 2.5108 3.11 6.406 2 1 37.3 9 0 21 1 InChI=1S/C18H19BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,11,13H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,13-11+ QEUOZGGZDVOBGG-JKWAYVKBSA-N BrC#C/C=C/CCCC/C=C/C#CC#CCCCC(=O)O NPC129486 C40H60N10O9 824.45 -4.1814 3.77 3.446 18 10 311.56 26 3 59 3 InChI=1S/C40H60N10O9/c1-6-23(4)33-37(57)46-26(20-25-11-14-27(51)15-12-25)13-16-31(52)44-21-29(48-35(55)24(5)45-32(53)19-22(2)3)39(59)50-18-8-10-30(50)36(56)47-28(34(54)38(58)49-33)9-7-17-43-40(41)42/h11-16,22-24,26,28-30,33,51H,6-10,17-21H2,1-5H3,(H,44,52)(H,45,53)(H,46,57)(H,47,56)(H,48,55)(H,49,58)(H4,41,42,43)/b16-13+/t23-,24-,26+,28-,29-,30-,33+/m0/s1 ARWQONCLAGEDMW-VGOQXBOYSA-N CC[C@@H]([C@H]1NC(=O)C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CN=C(/C=C/[C@@H](N=C1O)Cc1ccc(cc1)O)O)N=C([C@@H](N=C(CC(C)C)O)C)O)C NPC129501 C20H32Br2O 446.08 2.2349 3.33 7.262 1 1 20.23 9 3 23 1 InChI=1S/C20H32Br2O/c1-13(2)14-6-5-7-15-17-18(3,10-11-20(14,15)12-21)16(22)8-9-19(17,4)23/h5,7,13-17,23H,6,8-12H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-/m0/s1 ZMLPTEUWDOZWSU-INCXTXFYSA-N BrC[C@@]12CC[C@]3([C@H]([C@@H]2C=CC[C@H]1C(C)C)[C@](C)(O)CC[C@@H]3Br)C NPC129518 C36H36N2O5 576.26 0.2235 4.65 6.078 2 0 52.63 6 7 43 1 InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1 ZBDGREIBILVVBE-NSOVKSMOSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1cc1Oc4c5[C@H](C2)N(C)CCc5cc(c4Oc1c3)OC NPC129533 C34H22O22 782.06 -6.5602 2.78 -2.621 10 13 377.42 13 8 56 1 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 NPC129569 C32H46O14 654.29 -0.4513 3.44 1.595 14 2 198.26 25 3 46 2 InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(40)28(39)26-21(13-41-15(2)33)22(42-16(3)34)11-24(44-18(5)36)31(26,10)29(46-20(7)38)27(45-19(6)37)25(14)30(32,8)9/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32-/m1/s1 MJFISQBJCXASCG-KUBLUVNXSA-N CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](O)[C@]1(O)C[C@H](OC(=O)C)C(=C(C1(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)C)OC(=O)C NPC129570 C20H24O5 344.16 -1.0123 3.11 2.93 1 2 68.15 10 3 25 0 InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1 GMXMKSFJQLFOSO-HIGYNYDNSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O NPC129578 C16H19NO5 305.13 -1.9508 2.56 -0.333 3 3 90.23 6 3 22 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 CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(C)cc2=O)O NPC129603 C17H23NO3 289.17 -1.2561 2.89 1.51 2 1 41.93 4 4 21 0 InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17+/m0/s1 GJRMHIXYLGOZSE-RVSPLBMKSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CC[C@@H](C1)O)CCN(C2)C NPC129624 C19H27NO9 413.17 -3.5544 2.45 -0.288 10 7 171.15 14 3 29 1 InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1 QKHYSKWZRQYVRE-JYHHGOMKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1c2ccccc2[C@](C1=O)(O)C[C@@H](C(O)(C)C)O NPC129630 C20H30O3 318.22 1.9559 3.33 2.307 3 1 41.99 4 3 23 0 InChI=1S/C20H30O3/c1-14-6-5-10-19(4)17(23-19)8-7-15(2)12-18-20(21,11-9-14)16(3)13-22-18/h6,12,17-18,21H,3,5,7-11,13H2,1-2,4H3/b14-6+,15-12+/t17-,18-,19+,20+/m0/s1 LLQFTUZILJEPRG-BXUFLPKQSA-N C/C/1=CCC[C@@]2(C)O[C@H]2CC/C(=C/[C@H]2[C@](CC1)(O)C(=C)CO2)/C NPC129650 C16H14O6 302.08 0.1126 2.56 1.728 3 1 82.06 6 3 22 0 InChI=1S/C16H14O6/c1-16(2)5-4-8-10(22-16)7-11(20-3)13-9(17)6-12(15(18)19)21-14(8)13/h4-7H,1-3H3,(H,18,19) CYENPHRRKQQAOP-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C(=O)O NPC129665 C15H22O2 234.16 2.3116 2.89 3.49 2 0 26.3 3 2 17 0 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,12-14H,4,6-8H2,1-3H3/b10-5+,11-9+/t12-,13-,14+/m0/s1 OVDMFKGCVWVONO-BSTGVKIKSA-N C/C/1=C[C@H]2OC(=O)[C@H]([C@@H]2CC/C(=C/CC1)/C)C NPC129666 C44H65N5O9 807.48 -1.6022 4.76 7.105 14 3 190.99 22 3 58 2 InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1 MGUMDFGKOQUYTD-XXMTWPQQSA-N C#CCCC[C@@H]1OC(=O)CN=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C(C1(C)C)O)C(C)C)C)Cc1ccccc1)[C@H](CC)C)[C@H](CC)C NPC129684 C17H16O6 316.09 -1.5752 2.67 0.805 1 2 85.22 7 3 23 0 InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3/t12-/m1/s1 ILOKNKKFXJKHMB-GFCCVEGCSA-N COc1c(ccc(c1O)OC)[C@H]1COc2c(C1=O)ccc(c2)O NPC129687 C20H18O6 354.11 -1.6034 3 2.576 2 0 55.38 2 6 26 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 C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC129689 C33H50O8 574.35 -0.2607 4.21 3.949 8 2 127.2 20 4 41 0 InChI=1S/C33H50O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20-23,29,35-36H,9-17H2,1-8H3/t18-,20-,21+,22+,23+,29-,31+,32+,33+/m1/s1 KLJAWVAKODZGOX-WPVPHOMXSA-N CCCCOC(=O)CC[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC129710 C12H14O5 238.08 -0.3761 2.23 1.66 5 0 61.83 8 1 17 0 InChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+ RTBKABKNDSZTIA-AATRIKPKSA-N C/C=C/C1=C(OC)C(=O)C(=C(C1=O)OC)OC NPC129721 C19H22N2O 294.17 -0.2481 3.22 4.823 3 1 37.52 3 4 22 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@@]12CCCn3c2c(cc3)c2ccccc2N=C(CC1)O NPC129752 C10H6O7 238.01 -2.5669 1.79 0.203 4 5 135.29 5 2 17 0 InChI=1S/C10H6O7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1,11-13,16-17H HYVDWYISUNRFCU-UHFFFAOYSA-N OC1=C(O)C(=O)c2c(C1=O)c(O)c(cc2O)O NPC129753 C29H46N2O 438.36 -2.8105 4.32 11.628 3 1 56.65 22 1 32 2 InChI=1S/C29H46N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h6,8,12,14,24-25,27,31H,1-5,7,9-11,13,15-23H2/b8-6-,14-12- WJIQLDNTQYSZMR-HWXFIQLYSA-N N#CCCCC/C=CC/C=CCCCCCCCCCCCCCCc1ccc([nH]1)C=O NPC129756 C10H13N5O3 251.10 -2.0125 1.68 -1.371 8 3 119.31 5 3 18 0 InChI=1S/C10H13N5O3/c11-8-6-9(13-3-12-8)15(4-14-6)10-7(17)5(1-16)2-18-10/h3-5,7,10,16-17H,1-2H2,(H2,11,12,13)/t5-,7+,10+/m0/s1 KQLDDLUWUFBQHP-WVBSTYLSSA-N OC[C@H]1CO[C@H]([C@@H]1O)n1cnc2c1ncnc2N NPC129784 C21H22O5 354.15 0.2519 3.22 2.821 0 2 68.15 8 4 26 0 InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1 YKTZRMXYANFKQR-YCRPNKLZSA-N COc1cc(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3CC=C(C)C)O NPC129827 C27H30O14 578.16 -4.4591 2.89 -0.316 10 7 214.06 15 5 41 1 InChI=1S/C27H30O14/c1-36-13-6-17-20(14(29)8-16(39-17)11-2-4-12(28)5-3-11)18(7-13)40-27-25(35)23(33)22(32)19(41-27)10-38-26-24(34)21(31)15(30)9-37-26/h2-8,15,19,21-28,30-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 ZKIXACXWZQFVAB-MUCJXJSVSA-N COc1cc(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)c2c(c1)oc(cc2=O)c1ccc(cc1)O NPC129829 C30H52O3 460.39 1.5595 4.43 8.245 3 3 60.69 12 5 33 1 InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(28(20,6)15-13-23(25)31)9-10-22-27(5)14-11-18(26(3,4)33)19(27)17-24(32)30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23-,24-,27-,28-,29+,30-/m0/s1 DKCBVIPOQXEXSD-NPOVCAEKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C NPC129853 C17H16O5 300.10 -1.2022 2.78 1.818 1 2 75.99 6 3 22 0 InChI=1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3/t11-/m1/s1 IERGURVELWCYAW-LLVKDONJSA-N COc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O NPC12987 C15H14O2 226.10 -0.0443 2.89 5.129 0 1 29.46 5 2 17 1 InChI=1S/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3/b6-5- ZVJLZUWCAUTTBS-WAYWQWQTSA-N COc1cccc(c1)/C=Cc1ccc(cc1)O NPC129885 C20H21Br3N2O7 637.89 0.7639 2.34 3.154 5 6 151.84 19 2 32 1 InChI=1S/C20H21Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h6-7,26-27,29-30H,2-5,8H2,1H3,(H2,24,25,31) MEVCZGFMVBBZMZ-UHFFFAOYSA-N COC(=O)CCCN=C(NCc1cc(O)c(c(c1Cc1cc(O)c(c(c1Br)Br)O)Br)O)O NPC129889 C9H10O5 198.05 -1.3693 1.9 -0.146 3 3 86.99 7 1 14 0 InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 CGQCWMIAEPEHNQ-QMMMGPOBSA-N COc1cc(ccc1O)[C@@H](C(=O)O)O NPC129897 C28H21NO8 499.13 -1.6674 3.55 3.404 2 3 119.61 10 6 37 0 InChI=1S/C28H21NO8/c1-34-21-9-14(4-5-17(21)30)24-25-16-11-23(36-3)19(32)12-20(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3 ATHLLZUXVPNPAW-UHFFFAOYSA-N COc1cc(ccc1O)c1c2c3cc(OC)c(cc3oc(=O)c2n2c1c1cc(OC)c(cc1cc2)O)O NPC129909 C20H16N2O4 348.11 -1.587 3 2.133 6 1 79.73 3 5 26 0 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 VSJKWCGYPAHWDS-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O NPC129913 C21H26O4 342.18 0.1198 3.33 0.979 4 1 71.44 5 4 25 0 InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1 BORCINXYCLOGNE-QPQISGKWSA-N OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C NPC129930 C27H26O12 542.14 -2.693 3.11 0.909 7 4 162.6 12 6 39 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 NPC129972 C19H34O2 294.26 -2.8945 3.33 8.067 2 1 37.3 16 0 21 2 InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-12,15-18H2,1H3,(H,20,21) IHVJOQPMHFEHNY-UHFFFAOYSA-N CCCCCCCCCCCCC#CCCCCC(=O)O NPC129976 C6H10O 98.07 -1.0582 2.01 0.92 1 0 17.07 0 1 7 0 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 JHIVVAPYMSGYDF-UHFFFAOYSA-N O=C1CCCCC1 NPC129992 C30H42O8 530.29 0.0428 3.88 2.895 8 2 111.52 10 7 38 0 InChI=1S/C30H42O8/c1-16-12-18(36-24(16)33)23(32)17(2)30-11-9-27(15-35-30)20-7-6-19-25(3,4)37-21-13-22(31)38-29(19,21)14-28(20,34)10-8-26(27,30)5/h12,17-21,23,32,34H,6-11,13-15H2,1-5H3/t17-,18+,19+,20+,21-,23+,26+,27-,28+,29-,30+/m1/s1 JMGKGIXAJGLKMN-OPKJVIMPSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)CC[C@]4([C@]5([C@@H]1CC[C@H]3C(O2)(C)C)CC[C@]4(OC5)[C@@H]([C@@H]([C@@H]1C=C(C(=O)O1)C)O)C)C NPC129995 C27H35NO3 421.26 4.6815 3.99 6.096 4 3 73.05 9 1 31 1 InChI=1S/C27H35NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h4-16,19-21,24-26,29-30H,17-18H2,1-3H3,(H,28,31)/b5-4+,7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,22-14+,23-21+/t24-,25-,26+/m1/s1 FFBLFSFSCNGUGS-YGXGVOTQSA-N C/C=C/C=C/C[C@@H]1C/C=C/C=C(C)/C=C/C=C[C@H]([C@H](/C=C(/C=C/C=C/C(=N1)O)C)O)O NPC130011 C30H50O2 442.38 2.5653 4.54 12.067 2 1 37.3 9 5 32 1 InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1 DSEKYWAQQVUQTP-XEWMWGOFSA-N O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC130015 C18H12O4 292.07 -0.7095 3 3.651 1 0 48.67 3 4 22 0 InChI=1S/C18H12O4/c1-20-12-4-2-3-11(9-12)17-10-15(19)13-5-6-16-14(7-8-21-16)18(13)22-17/h2-10H,1H3 OHKLPDQPGIVELF-UHFFFAOYSA-N COc1cccc(c1)c1cc(=O)c2c(o1)c1ccoc1cc2 NPC130016 C20H30O3 318.22 2.1359 3.33 5.065 3 1 54.37 10 2 23 1 InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1 SLMFLTPPPXRYHP-OHGCEXCKSA-N C/C(=CC(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C NPC130030 C21H22O8 402.13 0.9893 2.89 1.599 8 0 105.2 10 3 29 0 InChI=1S/C21H22O8/c1-10(2)19(24)27-15-6-11(3)14-7-17(23)21(5,29-14)8-16-18(15)13(20(25)28-16)9-26-12(4)22/h7-8,11,15H,1,6,9H2,2-5H3/b16-8+/t11-,15-,21-/m0/s1 QGSLMVGRLUHZPH-YXWKBXDBSA-N CC(=O)OCC1=C2[C@H](C[C@H](C)C3=CC(=O)[C@@](/C=C2/OC1=O)(C)O3)OC(=O)C(=C)C NPC13004 C13H7Br5O4 621.63 3.059 1.9 4.294 0 4 80.92 11 2 22 0 InChI=1S/C13H7Br5O4/c14-5-2-3(6(15)11(20)10(5)19)1-4-7(16)9(18)13(22)12(21)8(4)17/h2,19-22H,1H2 CVTMBOIHOUULML-UHFFFAOYSA-N Brc1cc(Cc2c(Br)c(O)c(c(c2Br)Br)O)c(c(c1O)O)Br NPC13005 C25H30O5 410.21 0.7555 3.66 3.838 1 3 79.15 12 4 30 0 InChI=1S/C25H30O5/c1-14(2)5-6-17-20(26)8-7-16-19-13-29-22-12-21(27)15(9-10-25(3,4)28)11-18(22)24(19)30-23(16)17/h5,7-8,11-12,19,24,26-28H,6,9-10,13H2,1-4H3/t19-,24-/m0/s1 VTLAWTXYJBLWSZ-CYFREDJKSA-N CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1cc(CCC(O)(C)C)c(c2)O)C NPC13007 C14H12O3 228.08 1.1778 2.67 2.932 1 0 35.53 2 3 17 0 InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3 QUVCQYQEIOLHFZ-UHFFFAOYSA-N CC1(C)C=Cc2c(O1)ccc1c2oc(=O)cc1 NPC130103 C11H12O3 192.08 -0.3896 2.34 0.848 1 3 60.69 6 1 14 0 InChI=1S/C11H12O3/c1-2-3-8(7-12)10-6-9(13)4-5-11(10)14/h2-6,12-14H,1,7H2/b8-3- ZUPUPHLFVHTOID-BAQGIRSFSA-N C=C/C=C(c1cc(O)ccc1O)/CO NPC13011 C15H21NO 231.16 1.7371 2.89 4.287 2 1 32.59 10 0 17 0 InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11- YKYOIMJLSMZUBA-QXMHVHEDSA-N CC(CN=C(/C=CCCCCC#CC#C)O)C NPC130124 C18H25NO5 335.17 0.6098 2.78 1.203 6 1 76.07 4 3 24 0 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1 HKODIGSRFALUTA-IKZAEVNJSA-N C/C=C/1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 NPC130136 C20H34O3 322.25 0.2997 3.33 3.663 3 3 60.69 9 3 23 0 InChI=1S/C20H34O3/c1-18(2)9-5-6-15-14(18)8-7-13-10-19(3,17(23)12-21)11-16(22)20(13,15)4/h8,13,15-17,21-23H,5-7,9-12H2,1-4H3/t13-,15-,16+,17-,19+,20-/m0/s1 KZDCDGQWLAGDOY-FUALLXEGSA-N OC[C@@H]([C@@]1(C)C[C@@H](O)[C@]2([C@H](C1)CC=C1[C@@H]2CCCC1(C)C)C)O NPC130176 C19H16O5 324.10 -0.7484 3 1.45 2 2 83.83 6 3 24 0 InChI=1S/C19H16O5/c1-11-6-16(22)19-17(23)8-12(9-18(19)24-10-11)7-15(21)13-2-4-14(20)5-3-13/h2-6,8-9,20,23H,7,10H2,1H3 AEYJONOMXSWLGX-UHFFFAOYSA-N CC1=CC(=O)c2c(OC1)cc(cc2O)CC(=O)c1ccc(cc1)O NPC130193 C19H16O4 308.10 -0.5575 3.11 4.265 2 3 77.76 8 2 23 0 InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- YXAKCQIIROBKOP-HSSGTREWSA-N O/C(=CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O NPC13020 C9H13NO2 167.09 -0.9948 2.12 0.66 1 2 55.48 6 1 12 0 InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3 WJXQFVMTIGJBFX-UHFFFAOYSA-N NCCc1ccc(c(c1)O)OC NPC130206 C15H20O4 264.14 0.0019 2.67 1.908 2 2 66.76 9 2 19 0 InChI=1S/C15H20O4/c1-8(2)13(17)12-10(16)6-5-9-7-11(15(3,4)18)19-14(9)12/h5-6,8,11,16,18H,7H2,1-4H3 SARQIFQXVJEXIY-UHFFFAOYSA-N CC(C(=O)c1c(O)ccc2c1OC(C2)C(O)(C)C)C NPC130209 C10H16O 152.12 1.0517 2.45 1.848 1 1 20.23 4 1 11 0 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1 NDTYTMIUWGWIMO-JTQLQIEISA-N OCC1=CC[C@@H](CC1)C(=C)C NPC130229 C47H72O19 940.47 -1.5399 4.54 4.05 19 10 308.89 30 7 66 3 InChI=1S/C47H72O19/c1-20(2)9-8-10-21(3)22-14-18-47(43(59)60)24-11-12-26-44(4,5)27(15-16-45(26,6)23(24)13-17-46(22,47)7)62-41-31(52)29(50)35(37(66-41)39(57)58)64-42-33(54)34(32(53)36(65-42)38(55)56)63-40-30(51)28(49)25(48)19-61-40/h9,21-22,25-37,40-42,48-54H,8,10-19H2,1-7H3,(H,55,56)(H,57,58)(H,59,60)/t21-,22-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,40+,41-,42-,45-,46-,47+/m1/s1 YPXXUUWXJGOZRF-OWCKYAQWSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C(=O)O)C)C NPC130230 C15H10O6 286.05 -2.3448 2.45 1.462 1 4 107.22 5 3 21 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 NPC130251 C22H23N3O2 361.18 -1.6217 3.33 2.08 5 1 66.64 4 6 27 0 InChI=1S/C22H23N3O2/c1-2-12-11-24-8-7-22-16-5-3-4-6-17(16)25-19(22)14(13(12)10-18(22)24)9-15(20(23)26)21(25)27/h3-6,9,12-13,18H,2,7-8,10-11H2,1H3,(H2,23,26)/t12-,13+,18+,22-/m1/s1 CDEKPRALPONZLA-VXRMTAITSA-N CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1c1cc(C(=O)N)c(=O)n(c31)c1c4cccc1 NPC130275 C20H28O3 316.20 0.6337 3.33 5.5 2 1 50.44 5 4 23 1 InChI=1S/C20H28O3/c1-18-10-7-16-19(2,8-4-9-20(16,3)17(21)22)15(18)6-5-13-11-23-12-14(13)18/h11-12,15-16H,4-10H2,1-3H3,(H,21,22)/t15-,16+,18-,19+,20-/m0/s1 KJCLDWYEUKTPNA-ZRSLWSEBSA-N OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CCc2c1coc2)C)C NPC130278 C30H48O5 488.35 0.2728 4.21 6.475 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-21-26(3)10-9-22(33)27(4,17-31)23(26)20(32)16-29(21,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30-/m0/s1 XRRLUGUSXUFEDF-NJMQRACMSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C NPC130302 C20H26O6 362.17 -1.0669 3 0.429 6 2 88.52 4 6 26 0 InChI=1S/C20H26O6/c1-8-9-6-19(15(8)21)13(12-11(9)26-12)20-7-24-16(22)14(20)18(2,3)5-4-10(20)25-17(19)23/h9-16,21-22H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-,14-,15-,16-,19+,20+/m1/s1 ZDFHFNJMFWEISA-IDCOXZCYSA-N O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3[C@@H]3O[C@@H]3[C@H](C1)C(=C)[C@H]2O NPC130309 C36H53N7O8 711.40 -3.6119 3.77 3.823 15 6 223.8 17 4 51 2 InChI=1S/C36H53N7O8/c1-5-22(4)30-34(49)39-24(18-23-11-7-6-8-12-23)31(46)37-19-29(45)38-26(20-44)32(47)40-25(17-21(2)3)35(50)43-16-10-14-28(43)36(51)42-15-9-13-27(42)33(48)41-30/h6-8,11-12,21-22,24-28,30,44H,5,9-10,13-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,49)(H,40,47)(H,41,48)/t22-,24-,25-,26-,27-,28-,30-/m0/s1 WDMPLDBBPHPZPY-DISOGWJASA-N OC[C@@H]1N=C(O)CN=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C([C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](N=C1O)CC(C)C)CCC3)CCC2)O)[C@H](CC)C NPC130359 C35H62O8 610.44 -7.6682 4.43 7.012 8 4 133.52 32 2 43 2 InChI=1S/C35H62O8/c1-3-4-5-10-14-17-31(39)33-21-22-34(43-33)32(40)18-15-12-9-7-6-8-11-13-16-28(36)25-30(38)20-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-29,31-34,36-37,39-40H,3-22,24-25H2,1-2H3/t26-,28-,29+,31-,32-,33-,34-/m0/s1 LLIPLAYBUOQFER-RMJQFDBYSA-N CCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@@H](CC(=O)CC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC130398 C8H8O2 136.05 0.0112 2.12 2.987 2 0 26.3 3 1 10 0 InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 QPJVMBTYPHYUOC-UHFFFAOYSA-N COC(=O)c1ccccc1 NPC130427 C36H58O9 634.41 -0.1379 4.43 3.934 9 5 153.75 21 5 45 0 InChI=1S/C36H58O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-24,27-31,37,40-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,27+,28-,29+,30-,31+,34+,35-,36+/m1/s1 IMFAPKVFQZYYJK-CKPIZJOLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)CC[C@@H]3[C@@H](CCC(=O)C(O)(C)C)C)C)C2(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC130436 C16H23NO4 293.16 0.2677 2.67 1.613 5 0 55.84 9 2 21 0 InChI=1S/C16H23NO4/c1-12-10-14(21-16(12)19)7-3-4-8-17-9-5-6-13(17)11-15(18)20-2/h7,10,13H,3-6,8-9,11H2,1-2H3/b14-7+/t13-/m0/s1 NJJCMBJNEBNBQQ-PZMUVPOTSA-N COC(=O)C[C@@H]1CCCN1CCC/C=C1/OC(=O)C(=C1)C NPC130447 C28H37ClO7 520.22 0.2242 3.66 0.709 7 4 124.29 10 6 36 0 InChI=1S/C28H37ClO7/c1-13-14(2)28(36-22(13)33)21(32)15(3)26(34)10-8-17-16-11-20(31)25(29)9-6-7-19(30)23(25,4)18(16)12-27(28,35)24(17,26)5/h6-7,15-18,20-21,31-32,34-35H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,23+,24+,25+,26-,27-,28+/m1/s1 PLGCEFWZUFZCIA-ZWSLVCJESA-N O=C1O[C@@]2(C(=C1C)C)[C@H](O)[C@@H](C)[C@]1([C@]3([C@]2(O)C[C@H]2[C@H]([C@@H]3CC1)C[C@H]([C@@]1([C@]2(C)C(=O)C=CC1)Cl)O)C)O NPC130449 C28H36O13 580.22 -3.8727 3.11 -0.312 7 5 174.99 18 5 41 0 InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1 WEKCEGQSIIQPAQ-IRBNZIFYSA-N 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 NPC130459 C20H30O2 302.22 0.8712 3.44 7.186 2 1 37.3 5 4 22 1 InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14-,15-,17+,18-,19+,20-/m0/s1 FLGAFUAMEXILLB-KDGRZGFDSA-N OC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H]2[C@@H](C1)[C@@]2(C3)C)C NPC130485 C15H20O6 296.13 -1.1029 2.45 2.161 5 4 107.22 9 2 21 0 InChI=1S/C15H20O6/c1-7-4-3-5-9(16)11(7)15(20)21-14-10(17)6-8(2)12(18)13(14)19/h3-5,8,10,12-14,16-19H,6H2,1-2H3/t8-,10-,12-,13+,14+/m0/s1 VGBCTBWNONOTSR-XUNJKSNWSA-N O[C@H]1C[C@H](C)[C@@H]([C@H]([C@@H]1OC(=O)c1c(C)cccc1O)O)O NPC130489 C29H34O10 542.22 -0.8657 3.55 2.163 9 5 162.98 17 4 39 0 InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21-,25-,26-,27+,28-,29+/m1/s1 XHAHKCFIMDRADG-XAPQBWADSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)C NPC130496 C25H30O12 522.17 -3.8962 2.89 1.034 9 8 198.76 15 4 37 1 InChI=1S/C25H30O12/c26-14-5-3-12(4-6-14)1-2-13-7-15(27)9-16(8-13)36-25-23(33)21(31)20(30)18(37-25)11-35-24-22(32)19(29)17(28)10-34-24/h1-9,17-33H,10-11H2/b2-1+/t17-,18-,19+,20-,21+,22-,23-,24+,25-/m1/s1 LMKSVQINZMFLEW-GIVUBBDHSA-N Oc1cc(cc(c1)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC130511 C20H28O5 348.19 -1.1426 3.11 1.489 5 3 86.99 5 3 25 0 InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1 PXLVZESUZUOWAJ-SLMDOUBJSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC130520 C29H44O4 456.32 0.6368 4.21 6.826 4 3 77.76 9 5 33 1 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 NPC130570 C20H14N4O2 342.11 -1.7614 3 1.777 4 4 97.82 4 5 26 0 InChI=1S/C20H14N4O2/c25-12-1-3-18-14(5-12)16(9-21-18)11-7-23-20(24-8-11)17-10-22-19-4-2-13(26)6-15(17)19/h1-10,21-22,25-26H BCHVDGBLKXHBKK-UHFFFAOYSA-N Oc1ccc2c(c1)c(c[nH]2)c1ncc(cn1)c1c[nH]c2c1cc(O)cc2 NPC130577 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-KDQGZELNSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC130581 C20H20O4 324.14 0.7509 3.22 3.884 0 2 62.83 9 3 24 0 InChI=1S/C20H20O4/c1-12(2)4-5-13-8-16(19(23-3)11-17(13)22)20-9-14-6-7-15(21)10-18(14)24-20/h4,6-11,21-22H,5H2,1-3H3 XQVKBMIVACNFLX-UHFFFAOYSA-N COc1cc(O)c(cc1c1cc2c(o1)cc(cc2)O)CC=C(C)C NPC130586 C10H15N5O10P2 427.03 -2.4947 0.69 -4.696 15 6 252.22 12 3 27 2 InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 XTWYTFMLZFPYCI-KQYNXXCUSA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N NPC130589 C22H22O7 398.14 -0.2738 3.11 2.094 1 3 105.45 12 3 29 0 InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-17(25)20-21(26)14(10-29-22(12)20)13-7-19(28-4)16(24)9-18(13)27-3/h5,7-10,23-25H,6H2,1-4H3 NIJHLDLKJBWHOF-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)OC NPC130591 C33H42O4 502.31 4.4808 4.65 9.863 4 1 71.44 17 3 37 1 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 NPC130595 C16H25NO3 279.18 -2.1602 2.78 4.094 2 2 62.05 13 1 20 0 InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19) JYZDUDMWJFJCON-UHFFFAOYSA-N CCCCCCCC(=NCc1ccc(c(c1)OC)O)O NPC130618 C12H20O5 244.13 -1.8696 2.23 1.18 5 3 86.99 6 1 17 0 InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3/b6-3+/t8-,9+,10+,11-/m0/s1 KQJGPGHQDDZVHJ-ZFOCBLLKSA-N CCC[C@H]1OC(=O)[C@H](O)CC/C=C/[C@@H]([C@@H]1O)O NPC130655 C13H9NO3S 259.03 1.348 2.34 4.223 1 0 88.45 5 2 18 0 InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+ QZLINQZBUKTXIZ-BQYQJAHWSA-N O=C(c1ccc(cc1)N(=O)=O)/C=C/c1cccs1 NPC130665 C20H32O2 304.24 2.3913 3.44 4.337 2 2 40.46 11 2 22 0 InChI=1S/C20H32O2/c1-7-19(5,22)11-12-20(6)14(2)17(21)13-16-15(20)9-8-10-18(16,3)4/h7,9,13-14,17,21-22H,1,8,10-12H2,2-6H3/t14-,17+,19?,20-/m1/s1 CYPPFALFRDZTNG-NBHCPLFVSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](O)C=C2C1=CCCC2(C)C)(O)C NPC13067 C14H14O4 246.09 1.2234 2.56 2.289 1 1 55.76 6 2 18 0 InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3 AWEFUQDNSBBNCR-UHFFFAOYSA-N CC(=CCOc1cc2oc(=O)ccc2cc1O)C NPC130683 C12H22O11 342.12 -4.3105 1.57 -3.277 11 8 189.53 13 2 23 2 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC13071 C29H36O12 576.22 -1.7243 3.33 -0.761 12 4 186.12 10 7 41 1 InChI=1S/C29H36O12/c1-12-8-16(38-20(12)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-11-27-14(23(2,3)39-15(27)10-17(31)40-27)9-13(30)18(26)19(32)29(21,37)41-26/h8,13-16,18,21,30,35-37H,6-7,9-11H2,1-5H3/t13-,14+,15-,16+,18+,21-,24+,25+,26+,27-,28+,29-/m1/s1 ZQMIOJYHXMZMSW-VCRLAHENSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@@H]([C@](O1)(C(=O)[C@@H]4[C@@H](C[C@H]3C(O2)(C)C)O)O)[C@@]([C@@](C5=O)(C)O)(O)[C@@H]1C=C(C(=O)O1)C)C NPC130714 C24H25Br3N4O8 733.92 -2.0032 2.45 1.764 8 3 160.44 16 5 39 1 InChI=1S/C24H25Br3N4O8/c1-36-17-12(26)8-23(19(33)15(17)27)9-13(30-38-23)21(34)28-5-3-2-4-6-29-22(35)14-10-24(39-31-14)7-11(25)16(32)18-20(24)37-18/h7-8,18-20,33H,2-6,9-10H2,1H3,(H,28,34)(H,29,35)/t18-,19-,20-,23+,24+/m0/s1 GSUVKSRKZPOPBP-DRRHGHKVSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@H]1[C@@H]2O1)O NPC130730 C23H28O13 512.15 -4.4862 2.56 -1.261 11 6 197.13 15 5 36 2 InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1 AKNILCMFRRDTEY-NUGKWEEESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC130756 C41H62O2 586.47 8.35 5.75 13.272 0 2 40.46 30 1 43 2 InChI=1S/C41H62O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,42-43H,9-14,16,18,20,22,24,26,28H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ AXRXQPWGBYSWOE-PYHSYOTJSA-N C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)ccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C NPC130792 C27H44O6 464.31 1.4954 3.77 6.326 6 2 85.22 15 4 33 1 InChI=1S/C27H44O6/c1-8-14(2)13-19(28)32-24-23(30)22(29)16(4)31-25(24)33-27(7)12-11-18-21(26(18,5)6)20-15(3)9-10-17(20)27/h13,15-18,20-25,29-30H,8-12H2,1-7H3/b14-13-/t15-,16-,17+,18-,20-,21-,22+,23+,24-,25+,27-/m1/s1 UQUYXFBISSCISA-IFPHDOPMSA-N CC/C(=CC(=O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@]1(C)CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)C2(C)C)/C NPC130797 C10H6BrNO3 266.95 -0.1209 2.01 1.9 4 2 66.4 3 2 15 0 InChI=1S/C10H6BrNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15) DGJNOQNOMLMGQD-UHFFFAOYSA-N Brc1ccc2c(c1)[nH]c(cc2=O)C(=O)O NPC130807 C23H43NO2 365.33 -1.7108 3.66 8.899 3 2 52.82 22 0 26 2 InChI=1S/C23H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(26)24-20-21-25/h15-16,19,25H,3-14,17-18,20-21H2,1-2H3,(H,24,26)/b16-15+,22-19+ SJZSLZDOZDKKND-JWGQYYPISA-N CCCCCCCCCCCCC/C=C/CC/C=C(/C(=NCCO)O)C NPC130817 C8H10O3 154.06 -0.9608 2.01 0.369 1 2 49.69 5 1 11 0 InChI=1S/C8H10O3/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4,9-10H,5H2,1H3 JTWJYCAMRHQJDE-UHFFFAOYSA-N COCc1cc(O)ccc1O NPC130840 C24H36O7 436.25 -0.6835 3.33 1.499 7 3 113.29 12 4 31 0 InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)17(29)8-18(30-12(2)25)22(4,5)19(23)16(28)10-24(20,9-14)21(11)31-13(3)26/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18+,19-,20+,21-,23-,24-/m1/s1 QMBNGJRSWPEKGO-PUOUPPSASA-N CC(=O)O[C@H]1C[C@H](O)[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)[C@H]3OC(=O)C)C NPC130894 C18H16O9 376.08 -2.8403 2.45 0.385 2 4 134.91 11 3 27 0 InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3 AOOSHVWNBJZOEH-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC NPC130898 C18H24N2O2 300.18 -1.2845 3 5.615 4 1 52.9 9 2 22 1 InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t14-,16+/m0/s1 KZAOEMMZRGEBST-IXVOVUJJSA-N CC[C@@H](C(=N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)O)C NPC130899 C25H30O5 410.21 1.5551 3.66 4.477 2 4 97.99 16 2 30 0 InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3/t24-/m1/s1 DKIYWPRXYDNQFG-XMMPIXPASA-N CC(=CCc1cc(ccc1O)C[C@H](C(=O)c1cc(CC=C(C)C)c(cc1O)O)O)C NPC130920 C28H28O7 476.18 2.5272 3.77 4.75 1 2 94.45 10 5 35 0 InChI=1S/C28H28O7/c1-14(2)7-8-15-21(30)20-25(16-9-11-27(3,4)34-22(15)16)32-19-13-18(29)23-17(24(19)33-26(20)31)10-12-28(5,6)35-23/h7,9-13,29-30H,8H2,1-6H3 CVMJDWJRAHZHBP-UHFFFAOYSA-N CC(=CCc1c(O)c2C(=O)Oc3c(Oc2c2c1OC(C)(C)C=C2)cc(c1c3C=CC(O1)(C)C)O)C NPC130921 C24H34N2O4S3 510.17 2.2284 3.11 2.31 2 1 130.3 19 3 33 0 InChI=1S/C24H34N2O4S3/c1-25(2)11-9-14-13-16(28-5)17(27)23-20(14)32-24-19(30-7)18(29-6)21(31-8)15(22(24)33-23)10-12-26(3)4/h13,27H,9-12H2,1-8H3 FSYLPUMJHGADJA-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c(c1O)Sc1c(S2)c(OC)c(c(c1CCN(C)C)SC)OC NPC130923 C5H4O2 96.02 -0.2384 1.79 -0.611 2 0 34.14 0 1 7 0 InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 MCFZBCCYOPSZLG-UHFFFAOYSA-N O=C1C=CC(=O)C1 NPC130926 C19H23NO3 313.17 0.7969 3.11 1.653 2 0 30.93 6 4 23 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=CCN3[C@]2(C1)c1cc(OC)c(cc1CC3)OC NPC130931 C7H7NO2 137.05 -0.9897 1.9 1.643 3 2 63.32 3 1 10 0 InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N OC(=O)c1ccccc1N NPC130941 C24H27NO4 393.19 -0.7348 3.55 3.006 1 0 40.16 8 5 29 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 NPC130953 C10H12O3 180.08 -0.0155 2.23 1.16 3 1 46.53 5 1 13 0 InChI=1S/C10H12O3/c1-2-4-9-7-8(5-3-6-11)10(12)13-9/h3-5,7,11H,2,6H2,1H3/b5-3+,9-4- YGPGUEZTBZXORL-PVOUKABXSA-N CC/C=C/1OC(=O)C(=C1)/C=C/CO NPC130955 C18H14O8 358.07 -1.9212 2.56 1.992 4 3 122.52 9 3 26 0 InChI=1S/C18H14O8/c1-24-12-4-3-8(5-10(12)19)17-16(22)15(21)14-11(20)6-9(18(23)25-2)7-13(14)26-17/h3-7,19-20,22H,1-2H3 OLRFQFIJODVBCC-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC NPC130959 C27H40O7 476.28 1.6754 3.66 5.252 5 3 105.45 17 3 34 1 InChI=1S/C27H40O7/c1-14(2)8-7-9-15(3)19-11-10-16(4)22-20(19)12-17(5)23(30)26(22)34-27-24(31)25(33-18(6)28)21(29)13-32-27/h8,12,15-16,19,21,24-25,27,29-31H,7,9-11,13H2,1-6H3/t15-,16-,19+,21+,24-,25+,27-/m0/s1 TXDSBAUGBZXBHX-HUBBZPJMSA-N CC(=CCC[C@@H]([C@H]1CC[C@@H](c2c1cc(C)c(c2O[C@@H]1OC[C@H]([C@H]([C@@H]1O)OC(=O)C)O)O)C)C)C NPC130966 C15H24O4 268.17 -0.4577 2.67 2.457 4 3 77.76 7 2 19 0 InChI=1S/C15H24O4/c1-9(13(17)18)10-4-6-14(2)7-5-12(16)15(3,19)11(14)8-10/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12-,14+,15+/m1/s1 SVUDFAVZLCGQAU-FPVZYODXSA-N C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)[C@@H](CC2)O)C)C(=O)O NPC130976 C22H26O3 338.19 2.8845 3.55 4.5 0 1 42.6 10 3 25 0 InChI=1S/C22H26O3/c1-15(10-19-11-16(2)14-24-19)6-5-8-22(4)9-7-18-13-20(23)17(3)12-21(18)25-22/h6-7,9,11-14,23H,5,8,10H2,1-4H3/b15-6+/t22-/m1/s1 VSUOGDPUZWQBKJ-KSBRZHAFSA-N C/C(=CCC[C@]1(C)C=Cc2c(O1)cc(c(c2)O)C)/Cc1occ(c1)C NPC131002 C35H64O6 580.47 -8.1153 4.65 10.114 6 3 96.22 31 2 41 2 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 NPC131017 C15H15NO2 241.11 0.118 2.78 2.88 1 1 34.25 5 3 18 0 InChI=1S/C15H15NO2/c1-9-6-11-12-7-10(17-2)4-5-13(12)16-14(11)8-15(9)18-3/h4-8,16H,1-3H3 MKQKWPIESXSKSS-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(C)c(cc1[nH]2)OC NPC131039 C26H30O4 406.21 2.8797 3.88 6.223 1 2 66.76 15 2 30 1 InChI=1S/C26H30O4/c1-17(2)6-9-20-14-19(15-21(26(20)30-5)10-7-18(3)4)8-13-24(28)23-12-11-22(27)16-25(23)29/h6-8,11-16,27,29H,9-10H2,1-5H3/b13-8+ AHQPCANDOCWXDN-MDWZMJQESA-N COc1c(CC=C(C)C)cc(cc1CC=C(C)C)/C=C/C(=O)c1ccc(cc1O)O NPC131043 C24H28O5 396.19 1.5604 3.55 4.333 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24+/m1/s1 NKADAHGDGPLCME-QIVXTBRYSA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O NPC13105 C11H22O2 186.16 0.7413 2.45 3.002 2 0 26.3 11 0 13 0 InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3 IDWULKZGRNHZNR-UHFFFAOYSA-N O=CCC(CCCC(OC)(C)C)C NPC131078 C25H31Cl3O6 532.12 1.4139 3.22 3.015 4 3 104.06 13 4 34 0 InChI=1S/C25H31Cl3O6/c1-21(2)15(23(5,33)7-6-16(21)26)10-25-19(31)13-8-12(29)9-14(30)18(13)20(32)24(25,28)11-17(27)22(3,4)34-25/h8-9,15-17,29-30,33H,6-7,10-11H2,1-5H3/t15-,16-,17+,23-,24-,25-/m0/s1 WIMMWIAJQXLZLL-VTQDYBALSA-N Oc1cc(O)c2c(c1)C(=O)[C@]1([C@](C2=O)(Cl)C[C@H](C(O1)(C)C)Cl)C[C@@H]1[C@@](C)(O)CC[C@@H](C1(C)C)Cl NPC131104 C28H44O5 460.32 0.6261 3.99 7.57 5 1 80.67 12 4 33 1 InChI=1S/C28H44O5/c1-16(30)24-18(15-29)28(7)22(13-19(24)32)27(6)12-9-20-25(3,4)10-8-11-26(20,5)21(27)14-23(28)33-17(2)31/h15,18-24,32H,8-14H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,26-,27+,28+/m0/s1 UFBZWPSQIJARTK-QMHVTLFBSA-N O=C[C@H]1[C@H](C(=O)C)[C@@H](O)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC131118 C21H26O3 326.19 0.7418 3.44 5.567 0 2 49.69 12 2 24 1 InChI=1S/C21H26O3/c1-15(2)7-9-18-13-16(8-12-20(18)23)5-4-6-17-10-11-19(22)14-21(17)24-3/h7-8,10-14,22-23H,4-6,9H2,1-3H3 TXWULZGRVGVEDI-UHFFFAOYSA-N COc1cc(O)ccc1CCCc1ccc(c(c1)CC=C(C)C)O NPC131121 C18H18O5 314.12 -0.8274 2.89 2.598 1 1 64.99 8 3 23 0 InChI=1S/C18H18O5/c1-10-13-6-11(9-19)7-16(22-3)18(13)23-17(10)12-4-5-15(21-2)14(20)8-12/h4-10,17,20H,1-3H3/t10-,17-/m0/s1 OVHWQVPIATURGO-BTDLBPIBSA-N COc1cc(C=O)cc2c1O[C@@H]([C@H]2C)c1ccc(c(c1)O)OC NPC131128 C28H26O5 442.18 -1.7457 3.99 8.098 0 4 90.15 12 4 33 1 InChI=1S/C28H26O5/c29-23-5-1-3-20(15-23)8-7-19-11-13-25(14-12-19)33-27-18-22(17-26(31)28(27)32)10-9-21-4-2-6-24(30)16-21/h1-6,11-18,29-32H,7-10H2 QFNWXQOYUAXUAF-UHFFFAOYSA-N Oc1cccc(c1)CCc1ccc(cc1)Oc1cc(CCc2cccc(c2)O)cc(c1O)O NPC131130 C16H20O5 292.13 -0.1244 2.67 1.509 2 2 75.99 10 2 21 0 InChI=1S/C16H20O5/c1-9-7-11(17)14-12(18)8-13(20-4)10(15(14)21-9)5-6-16(2,3)19/h7-8,18-19H,5-6H2,1-4H3 UUVNKBQUZCHOSE-UHFFFAOYSA-N COc1cc(O)c2c(c1CCC(O)(C)C)oc(cc2=O)C NPC131174 C15H14O3 242.09 2.174 2.78 1.031 3 0 43.37 3 3 18 0 InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3 BAHMQESJBKGPTE-UHFFFAOYSA-N CC1=C2C=C3C(=CC(=O)C3=C(CC2OC1=O)C)C NPC131192 C8H8O3 152.05 -0.4491 2.01 1.391 2 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 LXCFILQKKLGQFO-UHFFFAOYSA-N COC(=O)c1ccc(cc1)O NPC131198 C24H30O4 382.21 1.9186 3.66 4.923 2 1 55.76 10 3 28 0 InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20?,22-/m1/s1 XXKXCRGLMFAXTK-CLBZZUMNSA-N C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CCC1C(=C)CC[C@H](C1(C)C)O NPC131204 C11H15NO2 193.11 -0.1178 2.34 0.768 1 1 32.7 4 2 14 0 InChI=1S/C11H15NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 FELOSQQXIHRUSH-UHFFFAOYSA-N COc1cc2CCN(Cc2cc1O)C NPC131209 C15H20O4 264.14 0.1397 2.67 0.543 4 2 66.76 4 3 19 0 InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12-,13-,15-/m1/s1 NKXCPQWCIOWQOE-NQHOMTGGSA-N CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(C)O)O NPC131214 C6H14 86.11 1.8631 2.12 3.73 0 0 0 5 0 6 0 InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 HNRMPXKDFBEGFZ-UHFFFAOYSA-N CCC(C)(C)C NPC131258 C39H43N3O11S 761.26 -0.4285 4.1 1.694 7 4 194.02 13 8 54 0 InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1 PKVRCIRHQMSYJX-AIFWHQITSA-N COc1cc2c(cc1O)CCN[C@@]12CS[C@@H]2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4 NPC131266 C16H12O6 300.06 -2.0994 2.56 1.068 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 UYLQOGTYNFVQQX-UHFFFAOYSA-N COc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O NPC131273 C43H55NO8 713.39 1.4558 5.2 4.215 9 4 138.45 17 9 52 0 InChI=1S/C43H55NO8/c1-19(2)31-35(47)29-28-22(25-17-38(4,5)52-39(6,7)30(25)34(28)46)16-23-24-15-21-11-12-27-40(8,42(21,10)36(24)44(31)32(23)29)13-14-43(50)41(27,9)18-26(51-43)33(45)20(3)37(48)49/h16-17,20-21,26-27,30-31,33-34,45-46,50H,1,11-15,18H2,2-10H3,(H,48,49)/t20-,21-,26-,27+,30+,31-,33+,34+,40-,41-,42+,43-/m0/s1 UVWBKHSYPWQMOP-KRNOYFLTSA-N C[C@@H]([C@H]([C@@H]1C[C@@]2([C@](O1)(O)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1n3[C@@H](C(=C)C)C(=O)c4c3c(c1C2)cc1c4[C@@H](O)[C@H]2C1=CC(OC2(C)C)(C)C)C)C)O)C(=O)O NPC131329 C24H38O5 406.27 1.6898 3.55 4.149 5 1 72.83 16 2 29 0 InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1 JSGVRMXIAILPPO-FWPWNEHFSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](OC(=O)C)[C@H](C2=C1CCCC2(C)C)OC(=O)C)(O)C NPC131350 C30H50O7 522.36 -1.077 3.99 5.359 7 6 138.45 13 5 37 2 InChI=1S/C30H50O7/c1-25-11-8-18-26(2,13-10-22(33)29(18,5)24(35)36)17(25)6-7-19-27(3)12-9-21(32)28(4,16-31)20(27)14-23(34)30(19,37)15-25/h17-23,31-34,37H,6-16H2,1-5H3,(H,35,36)/t17-,18+,19+,20+,21+,22-,23-,25-,26+,27+,28+,29+,30+/m0/s1 GXXMOCUQFZJZRW-MEWBIXJBSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1C[C@H](O)[C@@]1([C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C(=O)O)O)O)C NPC131365 C25H38O6 434.27 -0.4502 3.55 4.443 6 2 93.06 12 5 31 0 InChI=1S/C25H38O6/c1-14(30-15(2)26)18-7-11-25(29)21(18,4)10-8-19-22(5)9-6-17-12-23(17,22)20(31-16(3)27)13-24(19,25)28/h14,17-20,28-29H,6-13H2,1-5H3/t14-,17-,18-,19-,20-,21-,22-,23+,24+,25-/m1/s1 VVZPGBWASVYVEL-FTWKXMTJSA-N CC(=O)O[C@@H]([C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@@]2(O)C[C@H]([C@]23[C@]1(C)CC[C@@H]3C2)OC(=O)C)O)C NPC131366 C22H30O4 358.21 0.2468 3.44 4.654 4 1 66.9 7 4 26 0 InChI=1S/C22H30O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h10,15-16,19,23H,1,5-9,11-12H2,2-4H3/t15-,16-,19+,21+,22-/m0/s1 IEINAOONOAUQPK-XKRAJOFMSA-N OCC1=CC(=O)[C@]2([C@@H](C1=O)O2)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC131379 C28H16Cl6O4 625.92 3.2172 3.44 6.65 0 4 80.92 10 4 38 1 InChI=1S/C28H16Cl6O4/c29-19-10-18-15-9-22(32)28(38)23(33)13(15)3-1-11-5-16(25(35)20(30)7-11)17-6-12(8-21(31)26(17)36)2-4-14(19)24(34)27(18)37/h2,4-10,35-38H,1,3H2/b4-2- MDOMQLVGLJBUIB-RQOWECAXSA-N Clc1cc2c(c(c1/C=Cc1cc(Cl)c(c(c1)c1cc(CCc3c2cc(Cl)c(c3Cl)O)cc(c1O)Cl)O)Cl)O NPC131397 C22H30O3 342.22 2.493 3.55 4.568 1 2 49.69 13 2 25 0 InChI=1S/C22H30O3/c1-15(2)7-6-8-17(4)19(23)10-12-22(5)11-9-18-20(24)13-16(3)14-21(18)25-22/h7,9,11,13-14,19,23-24H,4,6,8,10,12H2,1-3,5H3/t19?,22-/m0/s1 RXKAJVPBSTXEAH-BPARTEKVSA-N CC(=CCCC(=C)C(CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)O)C NPC1314 C56H88O24 1144.57 -3.6746 4.98 2.004 24 12 377.04 39 8 80 3 InChI=1S/C56H88O24/c1-11-24(2)46(70)80-45-44(69)56(23-73-25(3)60)27(18-51(45,4)5)26-12-13-31-52(6)16-15-33(53(7,22-59)30(52)14-17-54(31,8)55(26,9)19-32(56)61)76-50-42(78-49-39(67)37(65)35(63)29(21-58)75-49)40(68)41(43(79-50)47(71)72-10)77-48-38(66)36(64)34(62)28(20-57)74-48/h11-12,27-45,48-50,57-59,61-69H,13-23H2,1-10H3/b24-11+/t27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,48-,49-,50+,52-,53+,54+,55+,56-/m0/s1 RGTNKIXWAOWJPX-PGBOWDDKSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC131405 C57H66O20 1070.41 -6.2146 5.53 2.21 17 5 278.8 21 11 77 1 InChI=1S/C57H66O20/c1-25-35(59)11-15-42(69-25)73-37-13-17-44(71-27(37)3)75-40-22-39(68-29(5)50(40)62)33-21-34-46(30-7-9-31(58)10-8-30)54(65)76-53-47(34)48(52(33)64)51(63)32-19-20-56(66)24-55(6,23-41(61)57(56,67)49(32)53)77-45-18-14-38(28(4)72-45)74-43-16-12-36(60)26(2)70-43/h7-10,19-21,25-29,37-40,42-45,50,58,62-63,66-67H,11-18,22-24H2,1-6H3/t25-,26-,27-,28-,29+,37-,38-,39+,40+,42-,43-,44-,45-,50+,55-,56-,57-/m0/s1 IYLDGTNOLQRGOZ-KPBLJPKWSA-N Oc1ccc(cc1)c1c(=O)oc2c3c1C=C([C@H]1C[C@@H](O[C@H]4CC[C@@H]([C@@H](O4)C)O[C@H]4CCC(=O)[C@@H](O4)C)[C@@H]([C@H](O1)C)O)C(=O)c3c(c1c2[C@@]2(O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O[C@H]1CC[C@@H]([C@@H](O1)C)O[C@H]1CCC(=O)[C@@H](O1)C)O NPC13143 C12H22O6 262.14 -2.2525 2.12 0.365 6 4 99.38 11 1 18 0 InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3-/t8-,9-,10+,11-,12-/m1/s1 OZIPFYKAIOOVEJ-ODWUMMNUSA-N CC/C=CCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC131440 C22H30N2O4S4 514.11 2.3082 2.78 1.934 2 2 166.6 16 3 32 0 InChI=1S/C22H30N2O4S4/c1-23(2)9-7-13-11-15(27-5)17(25)21-19(13)29-32-22-18(26)16(28-6)12-14(8-10-24(3)4)20(22)30-31-21/h11-12,25-26H,7-10H2,1-6H3 SYDGARHBWHZCIW-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c(c1O)SSc1c(SS2)c(O)c(cc1CCN(C)C)OC NPC131450 C20H23N7O7 473.17 -3.7521 2.12 -0.04 14 8 216.54 14 3 34 3 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 NPC131451 C18H18O6 330.11 -0.9787 2.78 3.45 1 2 85.22 11 2 24 0 InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9+ PPRMAMORBLMPSR-MDZDMXLPSA-N COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1O)OC)OC NPC131453 C20H32Br2O2 462.08 1.6618 3.22 5.865 2 2 40.46 10 3 24 1 InChI=1S/C20H32Br2O2/c1-12(2)13-5-6-14(23)16-17-18(3,9-10-20(13,16)11-21)15(22)7-8-19(17,4)24/h5-6,12-17,23-24H,7-11H2,1-4H3/t13-,14-,15-,16-,17-,18+,19+,20-/m0/s1 NGARUJAPZFEXDW-KKVUZGIASA-N BrC[C@@]12CC[C@]3([C@H]([C@@H]2[C@H](C=C[C@H]1C(C)C)O)[C@](C)(O)CC[C@@H]3Br)C NPC131466 C36H62O10 654.43 -1.6885 4.32 4.072 10 7 169.3 19 6 46 1 InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(40)32(3,4)46-36)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(43)27(42)26(41)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+,35+,36-/m0/s1 CFOKFXFKMQABRM-JLXGCTMESA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@H](C(O2)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC131469 C60H98O27 1250.63 -6.2845 5.09 2.643 27 16 433.05 39 10 87 3 InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28(21-62)81-53)86-51-44(75)38(69)34(65)24(2)79-51/h10,23-24,26-48,50-54,61-75H,11-22H2,1-9H3,(H,76,77)/t23-,24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58-,59+,60+/m0/s1 GMIGRWUYBKCOSQ-XSNMUVEOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC131470 C30H48O2 440.37 1.9717 4.54 8.497 2 1 37.3 13 4 32 1 InChI=1S/C30H48O2/c1-18(2)19(3)9-10-20(4)22-11-16-30(8)27-23(12-15-29(22,30)7)28(6)14-13-25(31)21(5)24(28)17-26(27)32/h18,20-22,24-25,31H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,24+,25+,28-,29-,30+/m1/s1 CHJYKAZVNHSGMF-OOTSOQCUSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C NPC131479 C41H70O13 770.48 -1.2145 4.54 3.687 13 9 218.99 26 6 54 2 InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1 HJRVLGWTJSLQIG-ABNMXWHVSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C NPC131486 C26H29N3O3 431.22 0.4439 3.66 2.963 5 2 77.92 5 5 32 0 InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m0/s1 YCWBTRJVYADFLQ-ATANMQQVSA-N O=C1N2CCC[C@]32C[C@@H]2[C@@]1(N=C3O)Cc1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C NPC13149 C20H28O5 348.19 -1.4014 3.11 1.271 5 3 86.99 5 5 25 0 InChI=1S/C20H28O5/c1-10-11-8-19(24)16-18(9-25-19)6-4-5-17(2,3)12(18)7-13(21)20(16,14(10)22)15(11)23/h11-13,15-16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,15+,16+,18-,19+,20+/m0/s1 NDYPVJHBSKUXPP-VWIBHASISA-N C=C1[C@@H]2C[C@@]3([C@@H]4[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]4(CO3)CCCC1(C)C)O NPC131506 C30H54O4 478.40 0.9692 4.32 8.43 4 3 69.92 17 4 34 1 InChI=1S/C30H54O4/c1-20(11-12-24(31)25(2,3)32)21-13-15-29(8)22-14-16-30(26(4,5)33)23(10-9-19-34-30)27(22,6)17-18-28(21,29)7/h20-24,31-33H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,27+,28-,29+,30+/m0/s1 YQDBUANZKYBHHI-CHAFTWNYSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@@]2([C@H]1CCCO2)C(O)(C)C)C)C)CC[C@H](C(O)(C)C)O NPC131530 C13H10O5 246.05 -0.7249 2.34 1.794 3 3 86.99 5 2 18 0 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+ SGJNQVTUYXCBKH-HNQUOIGGSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1 NPC131532 C34H38O13 654.23 -3.7273 3.77 2.56 7 7 212.67 23 4 47 2 InChI=1S/C34H38O13/c1-44-30-16-21(6-12-26(30)38)7-13-31(42)47-33-32(43)29(41)18-45-34(33)46-23(9-3-20-5-11-25(37)28(40)15-20)17-22(35)8-2-19-4-10-24(36)27(39)14-19/h4-7,10-16,23,29,32-34,36-41,43H,2-3,8-9,17-18H2,1H3/b13-7+/t23-,29+,32-,33+,34-/m0/s1 QEQBTRZSJZAYTN-KRKLTZBFSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H](CC(=O)CCc2ccc(c(c2)O)O)CCc2ccc(c(c2)O)O)ccc1O NPC131557 C19H14O8 370.07 -1.5527 2.67 2.33 2 0 81.68 5 5 27 0 InChI=1S/C19H14O8/c1-21-18-14-12(6-13-17(18)26-8-25-13)27-16(19(22-2)15(14)20)9-3-4-10-11(5-9)24-7-23-10/h3-6H,7-8H2,1-2H3 FMZYQDFWORSVBZ-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(=O)c(c(o2)c1ccc2c(c1)OCO2)OC NPC131568 C25H30O6 426.20 -4.00E-04 3.55 3.377 2 4 107.22 14 3 31 0 InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15-,22+/m1/s1 PMFICSJNAUBMIQ-QRQCRPRQSA-N CC(=C)[C@@H](Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)CCC(O)(C)C NPC131578 C33H38O6 530.27 3.0158 4.43 3.769 3 1 82.06 13 4 39 0 InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1 VZQQLPACAVHZQT-JTMUNMDNSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C NPC131579 C25H30O7 442.20 -0.4607 3.44 2.203 2 5 127.45 15 3 32 0 InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3/t14-,22+/m1/s1 PFTQIVMILQKDQN-PEBXRYMYSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CCC(O)(C)C)c(cc2O)O NPC131584 C20H34O6 370.24 -1.8404 3 0.335 6 6 121.38 10 4 26 1 InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1 BWMFRQKICHXLSH-FIRPSQKQSA-N O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H](C2)O)(C)O)(C)O NPC131587 C9H10O3 166.06 -0.9015 2.12 1.045 1 3 60.69 5 1 12 0 InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+ ZCKDCRKBURQZPT-OWOJBTEDSA-N OC/C=C/c1ccc(c(c1)O)O NPC131623 C20H40O 296.31 1.9111 3.55 8.893 1 1 20.23 19 0 21 2 InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3 KEVYVLWNCKMXJX-UHFFFAOYSA-N C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C NPC131624 C16H12O5 284.07 -1.476 2.67 2.719 1 2 75.99 5 3 21 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 NPC131665 C30H48O4 472.36 2.4646 4.32 8.618 4 2 66.76 11 5 34 1 InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 UVWSKJGMKBMOEV-NYBHINJWSA-N CC(=C[C@@H]1OC(=O)[C@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC131669 C19H24O7 364.15 0.3392 2.78 0.418 7 1 99.13 9 2 26 0 InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)7-14(9-20)5-4-6-15(10-24-12(2)21)8-17(18)26-19(11)23/h5,8,16-18,20H,1,4,6-7,9-10H2,2-3H3/b14-5+,15-8-/t16-,17+,18+/m0/s1 XFZPJBLGAHKFAT-KJYAUEFBSA-N OC/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/COC(=O)C NPC131684 C20H24O3 312.17 0.6938 3.33 4.396 2 1 46.53 5 4 23 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 NPC131693 C39H64O12 724.44 -2.9193 4.43 3.764 12 6 176.76 16 8 51 2 InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(25-13-21(40)8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-33(45)34(30(42)20(4)48-36)50-35-32(44)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22-,23+,24+,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-/m1/s1 XASDQEOMZDFLDT-IMQXSPIJSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C NPC13171 C17H24O11 404.13 -3.6298 2.12 -2.551 11 6 175.37 13 3 28 2 InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1 XJMPAUZQVRGFRE-AYDWLWLASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC131718 C9H8N2O 160.06 -0.502 2.12 2.522 3 3 59.87 2 2 12 0 InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12) LSGKMZLPZFPAIN-UHFFFAOYSA-N OC(=N)c1c[nH]c2c1cccc2 NPC131725 C16H14O5 286.08 -0.0838 2.67 2.555 3 0 61.2 5 4 21 0 InChI=1S/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m0/s1 NUCBCBCPICFGMZ-AWEZNQCLSA-N O=c1cc(OC[C@@H]2OC2(C)C)c2c(o1)cc1c(c2)cco1 NPC131745 C27H30O11 530.18 -1.8019 3.22 2.796 7 6 175.37 16 4 38 1 InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1 IYCPMVXIUPYNHI-WPKKLUCLSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC131747 C18H18O6 330.11 -2.8392 2.78 1.504 2 4 99.38 6 4 24 0 InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1 OQSOTSIYXPYTRE-YDOWWZDFSA-N Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O NPC13175 C28H45N5O7 563.33 -1.3216 3.22 1.329 12 2 152.41 13 2 40 1 InChI=1S/C28H45N5O7/c1-9-11-20-26(37)33-15-10-12-19(33)25(36)30-22(16(2)3)27(38)32(8)23(17(4)5)28(39)31(7)18(6)24(35)29-14-13-21(34)40-20/h9,16-20,22-23H,1,10-15H2,2-8H3,(H,29,35)(H,30,36)/t18-,19-,20+,22-,23-/m0/s1 QRPSKGICZOQNNG-GDXKHXNESA-N C=CC[C@H]1OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]2N(C1=O)CCC2)O)C(C)C)C)C(C)C NPC131766 C13H8O4 228.04 -1.0117 2.45 1.928 1 2 66.76 2 3 17 0 InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H RIUPLDUFZCXCHM-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)O NPC131770 C12H24O3 216.17 -2.9684 2.45 3.842 3 2 57.53 13 0 15 0 InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1 MUCMKTPAZLSKTL-LLVKDONJSA-N CCCCCCCCC[C@H](CC(=O)O)O NPC131782 C22H28O5 372.19 0.6512 3.33 4.18 2 2 83.83 14 2 27 0 InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3/t13-/m0/s1 FSOGIJPGPZWNGO-ZDUSSCGKSA-N CCCc1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)[C@H](CC)C)O NPC131799 C19H28O3 304.20 -0.5619 3.22 5.946 1 2 57.53 14 1 22 1 InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h10,12-13,21-22H,4-9,11H2,1-3H3 RGRXZGKXEJHPQQ-UHFFFAOYSA-N CCCCCCCc1c(O)cc(c(c1C=O)O)CC=C(C)C NPC131801 C25H32O4 396.23 3.3144 3.77 5.166 3 0 56.51 15 2 29 2 InChI=1S/C25H32O4/c1-18(8-6-10-22-13-14-28-17-22)7-5-9-20(3)24(26)12-11-19(2)15-23-16-21(4)25(27)29-23/h8-9,13-17,19H,5-7,10-12H2,1-4H3/b18-8+,20-9+,23-15-/t19-/m1/s1 BEQGJLVJAVYVFJ-OJOBNHNESA-N C/C(=CCCc1cocc1)/CC/C=C(/C(=O)CC[C@H](/C=C/1OC(=O)C(=C1)C)C)C NPC131813 C20H30O4 334.21 0.3315 3.22 3.547 4 2 66.76 8 3 24 0 InChI=1S/C20H30O4/c1-13-4-7-16-19(2,9-8-17(22)20(16,3)12-21)15(13)6-5-14-10-18(23)24-11-14/h10,15-17,21-22H,1,4-9,11-12H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1 KKFRLYZLIKHVCA-NDLGOLERSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CC(=O)OC1)C NPC131824 C52H84O22 1060.55 -5.7514 4.76 -0.395 22 12 342.9 32 9 74 3 InChI=1S/C52H84O22/c1-8-26(55)28-17-22(2)52(74-28)16-15-50(6)25-9-10-31-48(4,24(25)11-14-51(50,52)7)13-12-32(49(31,5)21-54)71-45-41(65)38(62)36(60)30(70-45)20-67-46-42(34(58)27(56)19-66-46)73-47-43(39(63)35(59)29(18-53)69-47)72-44-40(64)37(61)33(57)23(3)68-44/h22-23,27-47,53-54,56-65H,8-21H2,1-7H3/t22-,23+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+/m1/s1 HSEIJEWAYARWCQ-QWCYNRMUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CCC4=C5CC[C@]5([C@@]4(C)CC[C@]45O[C@@H](C[C@H]4C)C(=O)CC)C)C)[C@@H]([C@H]([C@@H]3O)O)O)OC[C@@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC131840 C20H28O4 332.20 0.6062 3.22 4.444 4 2 74.6 7 3 24 0 InChI=1S/C20H28O4/c1-5-18(4)9-10-20(24)13(12-18)14(21)11-15-17(2,3)7-6-8-19(15,20)16(22)23/h5,12,15,24H,1,6-11H2,2-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1 VIDNIVWPSMVGJV-MVJPYGJCSA-N C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O)O NPC131841 C39H60O15 768.39 -3.3325 4.1 3.573 15 8 249.97 24 6 54 3 InChI=1S/C39H60O15/c1-16(2)12-19(41)13-17(3)24-27(43)28(44)25-21-7-6-18-14-20(8-10-38(18,4)22(21)9-11-39(24,25)5)51-37-34(31(47)30(46)33(53-37)35(49)50)54-36-32(48)29(45)26(42)23(15-40)52-36/h16-18,20-23,25-26,29-34,36-37,40,42-43,45-48H,6-15H2,1-5H3,(H,49,50)/t17-,18+,20+,21-,22+,23-,25+,26-,29+,30+,31+,32-,33+,34-,36+,37-,38+,39-/m1/s1 NJQZTTWLTPKJRF-DPCHOMEHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@@H]3C(=O)C(=C4[C@@H](CC(=O)CC(C)C)C)O)C)C)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC131862 C33H30O12 618.17 -2.2395 3.77 1.639 8 2 164.12 18 6 45 0 InChI=1S/C33H30O12/c1-12(44-14(3)34)7-16-22-23-17(8-13(2)45-15(4)35)33(41-6)31(39)25-19(37)10-21-27(29(23)25)26-20(42-11-43-21)9-18(36)24(28(22)26)30(38)32(16)40-5/h9-10,12-13,36-37H,7-8,11H2,1-6H3/t12-,13-/m1/s1 AAWYBWDUDOICBF-CHWSQXEVSA-N COC1=C(C[C@H](OC(=O)C)C)c2c3C(=C(OC)C(=O)c4c3c3c5c2c(C1=O)c(O)cc5OCOc3cc4O)C[C@H](OC(=O)C)C NPC131864 C12H12O5 236.07 -1.1384 2.23 -0.303 5 2 83.83 5 2 17 0 InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3/t11-,12-/m0/s1 QVMUHZHZYCDMAI-RYUDHWBXSA-N O=CC1=C2C=C(C)OC=C2[C@@H]([C@@](C1=O)(C)O)O NPC131866 C19H18O5 326.12 -0.8454 3 2.484 0 1 61.06 6 4 24 0 InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3/t12-/m0/s1 DGWRIGGEKQHRTA-LBPRGKRZSA-N COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc1c2cco1 NPC131868 C19H18O3 294.13 0.6853 3.22 4.371 1 1 46.53 8 2 22 0 InChI=1S/C19H18O3/c1-3-5-16-13-15(8-10-19(16)22-2)17-12-14(6-4-11-20)7-9-18(17)21/h3-4,6-13,21H,1,5H2,2H3/b6-4+ GZEHOGWVYRVLOJ-GQCTYLIASA-N O=C/C=C/c1ccc(c(c1)c1ccc(c(c1)CC=C)OC)O NPC131872 C21H30O3 330.22 -0.344 3.44 2.641 3 2 57.53 6 4 24 0 InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-24H,5,7-11H2,1-3H3/t14-,15-,17-,18-,19+,20+,21-/m0/s1 POQLDVULDKRFNY-ZCRVARCLSA-N O[C@@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2C(=O)C)C)C1)C NPC131874 C27H28O11 528.16 -2.1683 3.22 3.252 10 4 169.05 14 4 38 0 InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1 RCKCYCDBDYUIGM-LFMHJWGUSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 NPC131885 C13H11NO3 229.07 -0.2577 2.45 2.068 1 0 44.49 4 3 17 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 COc1cccc2c1nc1occc1c2OC NPC131887 C20H13N3O2 327.10 -1.6155 3.11 3.875 5 3 81.24 3 5 25 0 InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25) DQYBRTASHMYDJG-UHFFFAOYSA-N OC1=NC(=O)C(=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 NPC131892 C19H30O2 290.22 0.2387 3.33 4.3 2 1 37.3 3 4 21 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-/m0/s1 QGXBDMJGAMFCBF-LUJOEAJASA-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 NPC1319 C30H50O2 442.38 3.1035 4.54 8.659 2 2 40.46 14 4 32 1 InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,25+,26-,28-,29+,30-/m1/s1 MCOAOTHHQZUJEW-NHTPMSGWSA-N CC(=CCC[C@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C NPC13190 C32H48O8 560.33 -1.3469 4.1 2.796 8 4 117.84 9 7 40 0 InChI=1S/C32H48O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)13-22-20-6-5-18-11-19(33)12-25(31(18,4)21(20)8-9-30(22,26)3)39-29-28(36)27(35)23(34)15-37-29/h5,17,19-29,33-36H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32+/m0/s1 UWZBWGTWUAQHLK-FWDMDKSGSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C NPC131903 C24H32O8 448.21 -1.4751 3.22 1.415 8 2 119.36 10 3 32 0 InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1 SLUROFCVEYCYDJ-MIWKWXCYSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)OC(=O)C NPC131905 C21H18O6 366.11 -1.3188 3.11 1.644 2 2 85.22 9 4 27 0 InChI=1S/C21H18O6/c1-25-15-7-12-13(8-16(15)26-2)20(24)17-11(9-22)6-10-4-5-14(23)21(27-3)18(10)19(12)17/h4-9,20,23-24H,1-3H3 NFTOWXYLSPBKQL-UHFFFAOYSA-N COc1cc2c(cc1OC)C(c1c2c2c(cc1C=O)ccc(c2OC)O)O NPC13193 C51H82O23 1062.52 -6.9768 4.54 -0.645 23 13 355.29 29 10 74 3 InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-52)68-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+,51+/m0/s1 QGOHEFZIBCRWRE-NPXWBSKESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4[C@@H](O)[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC131940 C13H7Br5O3 605.63 3.7778 2.01 5.447 0 1 38.69 10 2 21 1 InChI=1S/C13H7Br5O3/c1-20-12-7(16)2-5(14)3-9(12)21-13-8(17)4-6(15)10(18)11(13)19/h2-4,19H,1H3 FNTANFZTPSDZRK-UHFFFAOYSA-N COc1c(cc(cc1Br)Br)Oc1c(Br)cc(c(c1O)Br)Br NPC131950 C20H18O4 322.12 0.3721 3.22 5.39 1 1 55.76 4 4 24 1 InChI=1S/C20H18O4/c1-20(2)9-8-13-16(24-20)11-15(21)18-14(10-17(22)23-19(13)18)12-6-4-3-5-7-12/h3-7,10-11,21H,8-9H2,1-2H3 BDWAFTUVPZWXIV-UHFFFAOYSA-N O=c1oc2c3CCC(Oc3cc(c2c(c1)c1ccccc1)O)(C)C NPC131966 C36H46O11 654.30 -0.4205 4.21 6.943 11 0 140.73 20 6 47 3 InChI=1S/C36H46O11/c1-9-25(40)45-28-18(2)16-36(47-21(5)39)27(28)30(44-20(4)38)35-17-42-34(8,32(36)46-31(41)22-13-11-10-12-14-22)29(35)26-23(33(26,6)7)15-24(35)43-19(3)37/h10-14,18,23-24,26-30,32H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,32+,34+,35+,36+/m0/s1 RYJRDCDFSSCHGB-DXJVOVDISA-N CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@]13CO[C@@]([C@H]2OC(=O)c2ccccc2)([C@@H]3[C@@H]2[C@H](C[C@H]1OC(=O)C)C2(C)C)C)OC(=O)C NPC131971 C24H26O8 442.16 -0.7459 3.22 3.041 4 1 100.52 15 3 32 0 InChI=1S/C24H26O8/c1-14(25)30-9-5-6-16-10-18-19(13-31-15(2)26)23(32-24(18)22(11-16)29-4)17-7-8-20(27)21(12-17)28-3/h5-8,10-12,19,23,27H,9,13H2,1-4H3/b6-5+/t19-,23+/m0/s1 TYXVTGSQLKCKCF-FDTLDTTQSA-N COc1cc(/C=C/COC(=O)C)cc2c1O[C@@H]([C@H]2COC(=O)C)c1ccc(c(c1)OC)O NPC131977 C43H48N4O6 716.36 -1.3602 5.09 4.724 9 1 84.97 5 12 53 0 InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1 RZBFPDQKWUWUCK-SFUBKHQQSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@@]15[C@H](N2CC4)O[C@@]24[C@H](C1)C[C@]16[C@H]7[C@]4(c4c(N2C5)c(OC)ccc4)CCN7CC[C@@H]6OCC1)cccc3 NPC131981 C10H16O 152.12 0.9693 2.45 2.127 1 0 17.07 3 2 11 0 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 DSSYKIVIOFKYAU-XCBNKYQSSA-N O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C NPC132054 C18H18O5 314.12 0.1957 2.89 2.953 3 0 65.74 8 3 23 0 InChI=1S/C18H18O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h4,6-7,9-10H,5,8H2,1-3H3/t10-/m0/s1 URGRYLWWOSDITP-JTQLQIEISA-N O=Cc1c2[C@@H](C)CC=Cc2c(c2c1c(COC(=O)C)co2)OC NPC132064 C15H22O4 266.15 0.2363 2.67 2.273 4 2 74.6 6 3 19 0 InChI=1S/C15H22O4/c1-14(2)7-15-9(13(18)19)4-3-8(14)10(15)5-12(17)11(15)6-16/h8-11,16H,3-7H2,1-2H3,(H,18,19)/t8-,9+,10-,11-,15-/m0/s1 DFQGNWLQBKGFOD-AIGMQPKJSA-N OC[C@H]1C(=O)C[C@@H]2[C@]31CC([C@H]2CC[C@@H]3C(=O)O)(C)C NPC132078 C19H24O3 300.17 -2.4585 3.22 5.154 1 3 60.69 11 2 22 1 InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m1/s1 UYJAYWZGEZOHRU-QGZVFWFLSA-N O[C@@H](CCc1ccc(cc1)O)CCCCc1ccc(cc1)O NPC132080 C56H92O27 1196.58 -7.883 4.65 -0.565 27 15 414.21 33 11 83 3 InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-51-42(69)39(66)36(63)30(15-57)75-51)82-52-44(71)46(37(64)31(16-58)76-52)80-49-41(68)35(62)28(61)20-72-49/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1 LVZUXSZGFZQWGJ-WFSGAHTASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC1321 C9H10O5 198.05 -1.1193 1.9 0.746 2 3 86.99 7 1 14 0 InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 VFPFQHQNJCMNBZ-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(c(c1)O)O NPC132111 C36H30O16 718.15 -6.0856 3.66 0.171 7 10 273.36 16 7 52 1 InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2/t25-,29?,30-,32+,33-,34?,36-/m1/s1 XUDCXSSDAZIAPT-YWYCBELZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C2C(Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC132146 C11H6Br5N 546.64 4.0352 2.01 6.164 1 1 12.03 7 2 17 1 InChI=1S/C11H6Br5N/c12-4-5-1-7-6(8(13)2-5)3-9(17-16)11(15)10(7)14/h1-3,17H,4H2 CDKHCLZLPDVZNC-UHFFFAOYSA-N BrCc1cc(Br)c2c(c1)c(Br)c(c(c2)NBr)Br NPC13217 C10H15N 149.12 2.7164 2.45 2.728 1 0 23.79 6 0 11 0 InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7- HLCSDJLATUNSSI-YFHOEESVSA-N N#C/C=C(CCC=C(C)C)/C NPC132211 C32H38N2O5 530.28 -0.1076 4.21 3.561 7 4 122.98 9 5 39 0 InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25-26,28,30,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26-,28-,30+,32+/m0/s1 FPNAKNFLJIQADW-CNYNBRRPSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C/1)/C)O)C(=N[C@H]3Cc1c[nH]c2c1cccc2)O)C)C NPC132228 C22H30O4 358.21 1.6939 3.44 6.331 4 1 63.6 9 3 26 1 InChI=1S/C22H30O4/c1-13-7-6-8-16-14(2)21(3,9-10-22(13,16)4)12-15-19(24)17(23)11-18(26-5)20(15)25/h7,11,14,16,24H,6,8-10,12H2,1-5H3/t14-,16+,21-,22-/m1/s1 PYUXUMSQSVWNDS-NSAJDELNSA-N COC1=CC(=O)C(=C(C1=O)C[C@@]1(C)CC[C@]2([C@H]([C@H]1C)CCC=C2C)C)O NPC132243 C15H12O3 240.08 2.183 2.78 1.416 3 0 43.37 3 3 18 0 InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3 VNKUJZXHKKCWCV-UHFFFAOYSA-N CC1=CC(=O)c2c1cc1c(cc2C)oc(=O)c1C NPC132271 C17H16O2 252.12 0.1238 3.11 5.63 0 2 40.46 6 2 19 1 InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m1/s1 VEAUNWQYYMXIRB-BOTMBNHJSA-N C=C[C@@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O NPC132286 C12H18O4 226.12 -1.409 2.34 1.998 4 1 55.76 9 1 16 0 InChI=1S/C12H18O4/c1-3-4-5-6-10-9(8-13)11(15-2)7-12(14)16-10/h7,13H,3-6,8H2,1-2H3 MHWLDZQZIGJTLJ-UHFFFAOYSA-N CCCCCc1oc(=O)cc(c1CO)OC NPC132304 C20H24O10 424.14 -1.3181 2.56 0.146 10 3 148.82 8 6 30 0 InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1 SQOJOAFXDQDRGF-MMQTXUMRSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C NPC132307 C5H11NO2 117.08 -0.5739 1.68 -2.169 3 2 63.32 6 0 8 0 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 KZSNJWFQEVHDMF-SCSAIBSYSA-N N[C@@H](C(=O)O)C(C)C NPC132308 C19H23NO4 329.16 1.1658 3 4.411 2 1 66.84 11 2 24 0 InChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,23H,10-11H2,1-4H3 OJSZXJGYUVZRNU-UHFFFAOYSA-N CC(=CCOc1ccc(cc1)C1=C(CC(C)C)C(=O)N(C1=O)O)C NPC132329 C20H11N3O4 357.07 -2.6127 2.89 1.462 5 5 121.7 3 6 27 0 InChI=1S/C20H11N3O4/c24-7-1-3-9-11(5-7)21-17-13(9)15-16(20(27)23-19(15)26)14-10-4-2-8(25)6-12(10)22-18(14)17/h1-6,21-22,24-25H,(H,23,26,27) COUUDSNRXUXNDW-UHFFFAOYSA-N Oc1ccc2c(c1)[nH]c1c2c2C(=O)N=C(c2c2c1[nH]c1c2ccc(c1)O)O NPC132345 C43H36O7 664.25 -0.9102 5.42 9.736 1 5 127.45 14 7 50 1 InChI=1S/C43H36O7/c44-35-12-6-4-10-29(35)18-26-14-16-37(46)31(20-26)22-33-24-34(23-32-21-27(15-17-38(32)47)19-30-11-5-7-13-36(30)45)43-41(42(33)49)39(48)25-40(50-43)28-8-2-1-3-9-28/h1-17,20-21,24,40,44-47,49H,18-19,22-23,25H2/t40-/m0/s1 PTAOGUZRPGZTHF-FAIXQHPJSA-N O=C1C[C@H](Oc2c1c(O)c(cc2Cc1cc(ccc1O)Cc1ccccc1O)Cc1cc(ccc1O)Cc1ccccc1O)c1ccccc1 NPC13238 C15H12O4 256.07 -1.2836 2.67 2.764 1 3 77.76 6 2 19 0 InChI=1S/C15H12O4/c16-11-3-1-2-10(8-11)4-7-14(18)13-6-5-12(17)9-15(13)19/h1-9,16-17,19H/b7-4+ WKMQGQZPDSFACZ-QPJJXVBHSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)O NPC132385 C27H24N2O5 456.17 -1.0327 3.66 3.298 3 2 89.91 11 5 34 0 InChI=1S/C27H24N2O5/c1-32-17-8-9-18-20(14-17)25(31)22-21-19(11-13-28-23(18)21)26(33-2)27(34-3)24(22)29-12-10-15-4-6-16(30)7-5-15/h4-9,11,13-14,29-30H,10,12H2,1-3H3 IXBCBSBEBBIYDT-UHFFFAOYSA-N COc1c(NCCc2ccc(cc2)O)c2C(=O)c3cc(OC)ccc3c3c2c(c1OC)ccn3 NPC132386 C34H54O4 526.40 3.3243 4.76 10.321 4 0 52.6 14 5 38 1 InChI=1S/C34H54O4/c1-21(35)37-27-14-15-32(8)25(30(27,5)6)13-16-34(10)26(32)12-11-23-24-19-29(3,4)28(38-22(2)36)20-31(24,7)17-18-33(23,34)9/h19,23,25-28H,11-18,20H2,1-10H3/t23-,25+,26-,27+,28-,31+,32+,33-,34-/m1/s1 KCZYCXIBYIWJGG-XYDZDXKDSA-N CC(=O)O[C@@H]1C[C@]2(C)CC[C@@]3([C@@H](C2=CC1(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C NPC132395 C25H34O7 446.23 1.2869 3.44 4.163 7 0 88.13 14 3 32 0 InChI=1S/C25H34O7/c1-8-14(2)9-10-24(6)15(3)11-21(29-7)25-19(12-18(28)13-20(24)25)22(30-16(4)26)32-23(25)31-17(5)27/h8,12,15,20-23H,1-2,9-11,13H2,3-7H3/t15-,20+,21+,22+,23-,24-,25-/m1/s1 PNDRXCYFFUDPGO-VQHZMYJQSA-N CO[C@H]1C[C@@H](C)[C@@]([C@H]2[C@]31[C@H](OC(=O)C)O[C@@H](C3=CC(=O)C2)OC(=O)C)(C)CCC(=C)C=C NPC13249 C20H19NO5 353.13 -0.2129 3 1.613 2 2 79.23 7 4 26 0 InChI=1S/C20H19NO5/c1-20(2)9-8-11-17(24)13-15(19(25-4)18(11)26-20)21(3)14-10(16(13)23)6-5-7-12(14)22/h5-9,22,24H,1-4H3 CTPJHHASTKGQAW-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2c(c2c1n(C)c1c(c2=O)cccc1O)O NPC132496 C35H64O7 596.47 -8.338 4.54 8.873 7 4 116.45 32 2 42 2 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-33(39)34-24-22-30(42-34)18-15-14-17-19-31(37)32(38)23-21-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33-,34-/m0/s1 RHCCRBHGFXGPHN-JBSVHPCSSA-N CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@H]([C@@H](CC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC132518 C21H26O4 342.18 2.3165 3.33 4.585 2 2 66.76 12 2 25 0 InChI=1S/C21H26O4/c1-14(2)6-4-7-15(3)8-5-9-16-12-20(25-21(16)24)18-13-17(22)10-11-19(18)23/h6,8,10-13,20,22-23H,4-5,7,9H2,1-3H3/b15-8+/t20-/m0/s1 PXLVYLVZICPHKW-FWAYRLMKSA-N C/C(=CCCC1=C[C@H](OC1=O)c1cc(O)ccc1O)/CCC=C(C)C NPC132539 C15H12N2O3 268.08 -0.6631 2.56 2.736 5 1 72.05 5 3 20 0 InChI=1S/C15H12N2O3/c1-8(18)13-14-10(7-12(17-13)15(19)20-2)9-5-3-4-6-11(9)16-14/h3-7,16H,1-2H3 SBZMZGWZRHSWRX-UHFFFAOYSA-N COC(=O)c1nc(C(=O)C)c2c(c1)c1ccccc1[nH]2 NPC132542 C20H32O3 320.24 1.9683 3.33 4.7 3 2 57.53 10 2 23 0 InChI=1S/C20H32O3/c1-13(12-18(21)22)6-8-16-14(2)7-9-17-19(16,4)11-10-15(3)20(17,5)23/h12,15-17,23H,2,6-11H2,1,3-5H3,(H,21,22)/b13-12+/t15-,16+,17-,19-,20-/m1/s1 KKSRPYFDSRXBHV-PIGWEYSDSA-N C/C(=CC(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@@]2(C)O)C NPC132592 C30H34O4 458.25 3.7688 4.32 6.2 1 1 55.76 12 4 34 1 InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3/t27-/m0/s1 CVRQUKAFPCFUQW-MHZLTWQESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1cc(CC=C(C)C)c2c(c1)C=CC(O2)(C)C)C NPC132599 C29H34O10 542.22 -1.603 3.55 2.216 10 3 148.82 13 6 39 0 InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21-,22-,26+,27-,28-,29+/m0/s1 CIHPBJOPSVVYIO-RFIZPCKGSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]23C[C@@H](C(=C2[C@@]1(O)C(=O)OC3(C)C)C)O)C)O NPC132629 C20H26O3 314.19 1.4024 3.33 3.097 3 1 54.37 5 4 23 0 InChI=1S/C20H26O3/c1-9-6-7-12-16(19(12,3)4)14-10(2)17(21)11-8-20(5,23)18(22)15(11)13(9)14/h10,12-14,16,23H,1,6-8H2,2-5H3/t10-,12-,13+,14-,16-,20-/m0/s1 AKYCTHTXCPVVOB-STPYIFJPSA-N O=C1[C@@H](C)[C@H]2[C@H](C3=C1C[C@](C3=O)(C)O)C(=C)CC[C@H]1[C@@H]2C1(C)C NPC132631 C22H17N3O2 355.13 0.825 3.33 4.254 4 2 70.12 6 5 27 0 InChI=1S/C22H17N3O2/c1-3-12(2)22(27)24-18-11-13-10-17(26)20-19-15(8-9-23-20)14-6-4-5-7-16(14)25(18)21(13)19/h3-11,26H,1-2H3,(H,24,27)/b12-3+ KNQDHHRMPVESSY-KGVSQERTSA-N C/C=C(/C(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)C NPC132635 C30H50O3 458.38 1.391 4.43 7.216 3 2 49.69 12 5 33 1 InChI=1S/C30H50O3/c1-18(22-17-25(32)27(4,5)33-22)19-11-15-30(8)21-9-10-23-26(2,3)24(31)13-14-28(23,6)20(21)12-16-29(19,30)7/h18-19,22-25,31-32H,9-17H2,1-8H3/t18-,19+,22+,23-,24-,25-,28+,29+,30-/m0/s1 DEFBHVGGCIFMGI-SAGOZZNJSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)[C@H]1C[C@@H](C(O1)(C)C)O NPC132636 C42H61N7O8 791.46 -3.5109 4.43 9.278 15 7 232.59 25 3 57 4 InChI=1S/C42H61N7O8/c1-7-26(3)34-39(53)44-32(23-22-29-17-11-9-12-18-29)40(54)49(6)28(5)36(50)45-33(25-30-19-13-10-14-20-30)37(51)43-24-16-15-21-31(38(52)47-34)46-42(57)48-35(41(55)56)27(4)8-2/h9-14,17-20,26-28,31-35H,7-8,15-16,21-25H2,1-6H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)(H,55,56)(H2,46,48,57)/t26-,27-,28-,31+,32-,33-,34-,35-/m0/s1 UHGIIADZWWCEKS-NDSQDYTJSA-N CC[C@@H]([C@@H](C(=O)O)NC(=N[C@@H]1CCCCN=C(O)[C@H](Cc2ccccc2)N=C([C@@H](N(C(=O)[C@@H](N=C([C@@H](N=C1O)[C@H](CC)C)O)CCc1ccccc1)C)C)O)O)C NPC132642 C28H24N2O3 436.18 -0.9479 3.99 5.544 3 2 59.41 8 6 33 1 InChI=1S/C28H24N2O3/c1-32-25-13-17(11-21-19-7-3-5-9-23(19)29-27(21)25)15-30-24-10-6-4-8-20(24)22-12-18(16-31)14-26(33-2)28(22)30/h3-14,29,31H,15-16H2,1-2H3 ORBVDSSXNGYTRX-UHFFFAOYSA-N OCc1cc(OC)c2c(c1)c1ccccc1n2Cc1cc(OC)c2c(c1)c1ccccc1[nH]2 NPC132652 C31H38O7 522.26 1.2289 4.1 4.082 7 2 110.13 15 5 38 0 InChI=1S/C31H38O7/c1-15(2)27(34)38-31-25(29(31,6)7)21-14-17(4)24(33)22-20(13-16(3)23(22)32)30(21,36)18(5)26(31)37-28(35)19-11-9-8-10-12-19/h8-15,18,20-22,24-26,33,36H,1-7H3/t18-,20-,21+,22-,24-,25-,26-,30+,31-/m1/s1 TUYMOSZNDXCMQM-GLPNJXFDSA-N CC(C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(C)[C@H]([C@@H]1[C@H]3C=C(C1=O)C)O)O)C NPC132662 C29H40Cl2N4O7S2 690.17 1.5901 3 5.196 11 3 220.27 19 3 44 2 InChI=1S/C29H40Cl2N4O7S2/c1-8-15(2)20-23-34-17(14-43-23)25(38)41-18(10-9-11-29(7,30)31)27(3,4)26(39)42-21(28(5,6)40)24-33-16(13-44-24)22(37)32-12-19(36)35-20/h13-15,18,20-21,40H,8-12H2,1-7H3,(H,32,37)(H,35,36)/t15-,18-,20-,21+/m0/s1 VJSNPXXBMRWPEJ-CEDBRAGKSA-N CC[C@@H]([C@@H]1N=C(O)CN=C(O)c2csc(n2)[C@@H](OC(=O)C([C@@H](OC(=O)c2nc1sc2)CCCC(Cl)(Cl)C)(C)C)C(O)(C)C)C NPC132668 C22H30O8 422.19 -1.9351 3 0.453 8 4 133.52 9 3 30 0 InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18+,20-,21-,22+/m0/s1 WASCTSNYBVCLTC-FTBLTNGBSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31[C@H](O)O[C@]([C@H]2O)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)C2=O)O)(C)C NPC132669 C16H25NO2 263.19 2.5548 2.89 4.26 3 2 52.82 13 0 19 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(O)(C)C)O NPC132680 C8H11NO3.ClH 169.07 -0.9182 1.9 -0.677 3 3 73.58 6 1 12 0 InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H ZUFQODAHGAHPFQ-UHFFFAOYSA-N OCc1c(CO)cnc(c1O)C.Cl NPC132720 C20H30O2 302.22 1.9021 3.44 6.066 1 2 40.46 11 2 22 1 InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-9-8-15(4)20-18(17)10-16(12-21)11-19(20)22/h6,10-11,14-15,17,21-22H,5,7-9,12H2,1-4H3/t14-,15+,17-/m0/s1 IYEASKNQCFYZNW-UXLLHSPISA-N OCc1cc2[C@@H](CC[C@H](c2c(c1)O)C)[C@H](CCC=C(C)C)C NPC132723 C30H42O5 482.30 1.7284 4.21 7.344 3 2 75.99 16 3 35 1 InChI=1S/C30H42O5/c1-7-21(2)9-13-26-29(4)17-8-16-28(3,25(29)15-18-30(26,5)33)20-35-27(32)14-11-22-10-12-23(31)24(19-22)34-6/h7,10-12,14,19,25-26,31,33H,1-2,8-9,13,15-18,20H2,3-6H3/b14-11-/t25-,26+,28+,29-,30+/m0/s1 WTJDZDHSLHRPOC-LODGTALCSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=Cc1ccc(c(c1)OC)O NPC132725 C8H8O3 152.05 -0.5957 2.01 1.945 2 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) LCPDWSOZIOUXRV-UHFFFAOYSA-N OC(=O)COc1ccccc1 NPC132737 C33H34O15 670.19 -3.8684 3.44 3.561 13 6 227.97 19 5 48 3 InChI=1S/C33H34O15/c34-14-19-13-20(35)11-12-21(19)45-33-28(40)29(25(37)23(47-33)16-44-31(42)18-9-5-2-6-10-18)48-32-27(39)26(38)24(36)22(46-32)15-43-30(41)17-7-3-1-4-8-17/h1-14,22-29,32-33,35-40H,15-16H2/t22-,23-,24-,25-,26+,27-,28-,29+,32+,33-/m1/s1 LYHJYLWDBXOFGX-XERWWOBWSA-N O=Cc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)O NPC132751 C24H27NO6 425.18 -0.2336 3.33 3.755 5 4 127.42 10 2 31 0 InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1 DWUHGPPFFABTIY-RLWZQHMASA-N OC(=Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@]23[C@H]1C[C@H](CC2)C(=C)C3 NPC132753 C27H40O5 444.29 0.8413 3.88 5.572 5 1 72.83 9 5 32 1 InChI=1S/C27H40O5/c1-16(28)32-15-24(2)10-6-11-25(3)18(24)9-12-26(4)19-8-7-17-14-31-23(30)22(17)27(19,5)21(29)13-20(25)26/h18-21,29H,6-15H2,1-5H3/t18-,19-,20+,21+,24-,25-,26-,27+/m0/s1 HBZMFBSNLZLYMN-HHZCAVKLSA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@H]([C@]2([C@H]1CCC1=C2C(=O)OC1)C)O)C)C NPC132771 C35H44N2O7 604.31 1.4292 4.32 8.821 8 2 127.01 15 3 44 1 InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t24-,25-,29-,30+,31+/m1/s1 IEYSWBYGDJSUEZ-FBLQQVRNSA-N COc1ccc(cc1)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C NPC132790 C19H24O7 364.15 -0.725 2.78 -0.457 7 3 113.29 8 4 26 0 InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1 AEGWYWSJGKOLGB-ZLNDBNLZSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C NPC132804 C17H16O5 300.10 -1.076 2.78 2.024 0 2 68.15 8 3 22 0 InChI=1S/C17H16O5/c1-20-13-8-11-9(6-12(13)18)4-5-10-7-14(21-2)17(22-3)16(19)15(10)11/h4-8,18-19H,1-3H3 RFECGRRPIZBKMD-UHFFFAOYSA-N COc1cc2c(cc1O)ccc1c2c(O)c(c(c1)OC)OC NPC132810 C38H50O7 618.36 2.5543 4.87 7.82 5 3 121.13 22 4 45 2 InChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)32(42)27-19-30(36(9,10)44)45-33(27)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26-,30+,37+,38-/m1/s1 PNOWHQWZFXETJW-QBNHHQCHSA-N CC(=CC[C@]12C[C@@H](C[C@H](C(=C)C)CCC(=C)C)C([C@@](C2=O)(C2=C(C1=O)C[C@H](O2)C(O)(C)C)C(=O)c1ccc(c(c1)O)O)(C)C)C NPC13282 C18H18O3 282.13 1.2598 3.11 3.924 0 1 42.6 7 3 21 0 InChI=1S/C18H18O3/c1-10-16(11(2)18(20-4)12(3)17(10)19)15-9-13-7-5-6-8-14(13)21-15/h5-9,19H,1-4H3 GNIVXBUUCHPMOA-UHFFFAOYSA-N COc1c(C)c(c2cc3c(o2)cccc3)c(c(c1C)O)C NPC132824 C30H46O6 502.33 0.1629 4.1 5.768 6 4 115.06 12 5 36 1 InChI=1S/C30H46O6/c1-17-9-14-30(24(34)35)16-15-26(3)18(22(30)29(17,6)36)7-8-19-25(2)12-11-21(31)28(5,23(32)33)20(25)10-13-27(19,26)4/h7,17,19-22,31,36H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,19-,20-,21-,22-,25-,26-,27-,28-,29-,30+/m1/s1 UIEGOKVPCRANSU-NASGHRROSA-N OC(=O)[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C NPC132847 C30H46N2O2 466.36 0.6798 4.32 9.166 4 2 56.06 11 5 34 1 InChI=1S/C30H46N2O2/c1-19(32(4)5)23-13-14-24-22-12-11-21-17-26(31-28(34)20-9-7-6-8-10-20)27(33)18-30(21,3)25(22)15-16-29(23,24)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1 XIHQWIIPJIXLEO-FXHHUKKCSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)N=C(c1ccccc1)O)C)C NPC132858 C11H14N2O 190.11 -1.1881 2.34 -0.251 3 1 32.34 0 3 14 0 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m1/s1 ANJTVLIZGCUXLD-RKDXNWHRSA-N O=c1cccc2n1C[C@H]1CNC[C@H]2C1 NPC132874 C20H22N2O4 354.16 -1.3496 3 1.2 5 2 78.87 6 5 26 0 InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1 LNRAHCYSFBURKI-LRDLFRDYSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@@H](CN2CC4)C(=O)C)cccc3O NPC132895 C17H24O9 372.14 -2.2917 2.34 -0.417 6 5 138.07 14 2 26 0 InChI=1S/C17H24O9/c1-23-10-6-9(7-11(24-2)13(10)19)4-3-5-25-17-16(22)15(21)14(20)12(8-18)26-17/h3-4,6-7,12,14-22H,5,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1 RJPNLTMZEMZWDA-CTYIEIGBSA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC132921 C13H12O8 296.05 -1.2525 2.01 0.487 6 4 141.36 11 1 21 0 InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+ PMKQSEYPLQIEAY-DUXPYHPUSA-N OC(=O)CC(C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC132931 C25H40N2O6S 496.26 -0.7936 3.22 2.3 8 5 178.74 26 0 34 1 InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 YEESKJGWJFYOOK-IJHYULJSSA-N CCCCC/C=CC/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=NCC(=O)O)O)N NPC132938 C12H20O8 292.12 -3.0992 1.9 -2.034 8 6 139.84 9 2 20 1 InChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2/t5-,6+,7-,8-,9-,10+,11-,12-/m1/s1 FSZLXNSBZLJIOC-VIXLETMSSA-N OC[C@H]1O[C@@H](O[C@@H]2C=C[C@H](C[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC132940 C37H66O7 622.48 -8.3702 4.76 9.788 7 3 105.45 30 3 44 2 InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-21-30(38)19-16-13-11-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1 FOSMCUOHRDBFRX-UOCXRWNNSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O NPC132990 C16H16O6 304.09 -1.3959 2.56 -0.555 4 3 104.06 6 3 22 0 InChI=1S/C16H16O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,12,17-18,21H,5-6H2,1-2H3/t12-,16+/m1/s1 AAHQQIFXAQHGBD-WBMJQRKESA-N COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C[C@H]([C@@](C1)(C)O)O NPC132998 C16H28O2 252.21 0.7292 3 5.436 2 0 18.46 5 3 18 1 InChI=1S/C16H28O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14-,16+/m1/s1 SCPFXJGXNYBOFM-SGPHBRAGSA-N CO[C@@H]1OC[C@@H]2[C@H]1[C@@]1(C)CCCC([C@@H]1CC2)(C)C NPC133003 C19H17N3O2 319.13 -1.2296 3 4.256 5 2 65.2 4 4 24 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 NPC133011 C18H21NO3 299.15 0.3884 3 1.134 2 1 41.93 5 4 22 0 InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-17(22-2)16(20)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1 IHPMURIXWRKEKD-KSSFIOAISA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(O)c(cc1CC3)OC NPC133025 C23H30O7 418.20 -0.642 3.22 2.163 1 2 86.61 14 3 30 0 InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(26-3)12(11)2)10-16(25)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19+/m0/s1 ZSRXTAWAFTULPM-SYTFOFBDSA-N CO[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc(O)c(c3OC)OC)c(OC)c(c(c2)O)OC NPC133050 C9H12O 136.09 0.1338 2.34 3.286 1 1 20.23 4 1 10 0 InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 BDCFWIDZNLCTMF-UHFFFAOYSA-N CC(c1ccccc1)(O)C NPC133060 C24H32O6 416.22 -0.4979 3.44 3.921 3 3 104.06 17 2 30 0 InChI=1S/C24H32O6/c1-6-8-9-17(25)16-12-18(26)30-24-19(16)22(28)15(11-10-13(3)4)23(29)20(24)21(27)14(5)7-2/h10,12,14,17,25,28-29H,6-9,11H2,1-5H3/t14-,17-/m0/s1 SHDUHTPASIJRFI-YOEHRIQHSA-N CCCC[C@@H](c1cc(=O)oc2c1c(O)c(CC=C(C)C)c(c2C(=O)[C@H](CC)C)O)O NPC133065 C25H28O5 408.19 1.5228 3.66 4.743 0 3 83.06 14 3 30 0 InChI=1S/C25H28O5/c1-15(2)6-5-7-16(3)8-9-20-21-13-23(17-10-18(26)12-19(27)11-17)30-24(21)14-22(28)25(20)29-4/h6,8,10-14,26-28H,5,7,9H2,1-4H3/b16-8+ WLJKBVCQTOXSPP-LZYBPNLTSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)C)cc(o2)c1cc(O)cc(c1)O NPC133089 C22H27NO7 417.18 -1.1424 3 2.099 8 1 102.37 6 5 30 0 InChI=1S/C22H27NO7/c1-4-13-18-15(29-21(13)10-12(3)20(26)30-21)6-5-7-23-14(9-17(24)22(18,23)27)16-8-11(2)19(25)28-16/h9-11,13,15-16,18,27H,4-8H2,1-3H3/t11-,13-,15+,16-,18-,21-,22+/m0/s1 IBSIXTBWRINYOT-AHIFVVERSA-N CC[C@H]1[C@H]2[C@H](O[C@@]31C=C(C(=O)O3)C)CCCN1[C@@]2(O)C(=O)C=C1[C@@H]1C[C@@H](C(=O)O1)C NPC133098 C12H14O5 238.08 -0.5596 2.23 0.019 5 0 61.83 5 2 17 0 InChI=1S/C12H14O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1 GUGDAUYYWAEZBO-QMMMGPOBSA-N COc1cc(=O)oc2c1CO[C@H](C2)CC(=O)C NPC133135 C24H32O2 352.24 1.5916 3.88 9.447 2 1 37.3 10 3 26 1 InChI=1S/C24H32O2/c1-6-24(14-18(5)23(25)26)20(19-10-8-7-9-11-19)13-16(3)21-15(2)12-17(4)22(21)24/h7-11,13-15,17,20-22H,6,12H2,1-5H3,(H,25,26)/b18-14+/t15-,17-,20+,21+,22-,24+/m1/s1 NZZHSJZMHIQBPW-LUGBEJBBSA-N CC[C@]1(/C=C(/C(=O)O)C)[C@@H](C=C([C@H]2[C@H]1[C@H](C)C[C@H]2C)C)c1ccccc1 NPC133140 C20H21NO4.ClH 339.15 0.114 3.11 3.363 1 0 49.81 10 3 25 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 NPC133156 C24H27NO4 393.19 2.2256 3.55 3.808 2 3 81 12 3 29 0 InChI=1S/C24H27NO4/c1-13(2)6-8-15-9-11-18(26)22-20(15)24(29)21-17(25(22)5)12-19(27)16(23(21)28)10-7-14(3)4/h6-7,9,11-12,26-28H,8,10H2,1-5H3 DYCRIHPNHAPQTH-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(n2C)c(O)ccc1CC=C(C)C)C NPC133162 C19H21N 263.17 -0.1975 3.44 8.036 1 1 12.03 4 3 20 1 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 NPC133178 C9H17NO 155.13 0.5736 2.23 1.003 2 1 29.1 4 1 11 0 InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 JWUXJYZVKZKLTJ-UHFFFAOYSA-N O=C1CC(C)(C)NC(C1)(C)C NPC133183 C8H18N4O2 202.14 -1.9761 1.68 -1.898 6 4 102.44 11 0 14 0 InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 YDGMGEXADBMOMJ-LURJTMIESA-N OC(=O)[C@H](CCCNC(=N)N(C)C)N NPC133209 C56H42O12 906.27 -4.6811 6.3 9.22 0 9 209.76 17 11 68 2 InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52-,54+,55+,56-/m0/s1 WZKKRZSJTLGPHH-QGYUWUKLSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O NPC133226 C32H58O9 586.41 -7.8862 3.99 7.087 9 5 153.75 33 1 41 2 InChI=1S/C32H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(40-24(2)33)22-27(36)20-25(34)19-26(35)21-28(37)23-31-30(38)17-18-32(39)41-31/h17-18,25-31,34-38H,3-16,19-23H2,1-2H3/t25-,26+,27-,28+,29-,30+,31+/m1/s1 QTODHKJVJUSIHI-YEWNYCFTSA-N CCCCCCCCCCCCCCC[C@@H](OC(=O)C)C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H]1OC(=O)C=C[C@@H]1O)O)O)O)O NPC133251 C25H36O6 432.25 0.8132 3.55 4.719 4 4 99.38 12 4 31 0 InChI=1S/C25H36O6/c1-11(2)8-15-9-13(4)16-7-6-12(3)18-20(16)19(15)14(5)21(27)24(18)31-25-23(29)22(28)17(26)10-30-25/h8,12-13,15-17,22-23,25-29H,6-7,9-10H2,1-5H3/t12-,13-,15-,16+,17+,22-,23+,25-/m0/s1 DBGVVIGAVAIWRU-GYGPFBJXSA-N CC(=C[C@H]1C[C@H](C)[C@@H]2c3c1c(C)c(O)c(c3[C@H](CC2)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C NPC133253 C20H30O3 318.22 2.4736 3.33 4.282 3 1 54.37 9 2 23 0 InChI=1S/C20H30O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-16H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,20+/m0/s1 HZIPQMQRBXJVNO-KSVKHWKZSA-N C/C(=CC(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C NPC133261 C19H24N2O2 312.18 -0.8725 3.11 3.204 4 2 48.63 4 5 23 0 InChI=1S/C19H24N2O2/c1-2-19-9-5-10-20-11-8-13-12-6-3-4-7-14(12)21(15(13)16(19)20)18(23)17(19)22/h3-4,6-7,16-18,22-23H,2,5,8-11H2,1H3/t16-,17-,18+,19-/m0/s1 MLUWIHFRNPEMDX-OKYOBFRVSA-N CC[C@@]12CCCN3[C@H]2c2n([C@@H]([C@@H]1O)O)c1c(c2CC3)cccc1 NPC133302 C14H18O4 250.12 -0.4795 2.56 0.08 4 3 77.76 8 2 18 0 InChI=1S/C14H18O4/c1-7-5-10-12(14(18)8(2)13(10)17)11(6-16)9(7)3-4-15/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1 VUTYSCZGARSHDC-SDBXPKJASA-N OCCc1c(C)cc2c(c1CO)C(=O)[C@H]([C@@H]2O)C NPC133306 C17H21ClN2O 304.13 0.4734 2.89 2.6 2 1 36.36 4 4 21 0 InChI=1S/C17H21ClN2O/c1-10-7-11-8-14-12(3-4-15(21)19-14)17(9-10)16(11)13(18)5-6-20(17)2/h3-4,7,11,13,16H,5-6,8-9H2,1-2H3,(H,19,21)/t11-,13+,16-,17-/m0/s1 RRGNVROICAKYCS-LPOXYFBYSA-N CN1CC[C@H]([C@H]2[C@]31CC(=C[C@H]2Cc1c3ccc(n1)O)C)Cl NPC133308 C18H22O4 302.15 0.3517 3 3.229 4 3 77.76 9 2 22 0 InChI=1S/C18H22O4/c1-12-9-18(2,22)10-13-7-8-14(11-19)15(17(12)13)5-3-4-6-16(20)21/h3-8,12,19,22H,9-11H2,1-2H3,(H,20,21)/b5-3+,6-4+/t12-,18-/m1/s1 YCMUDCYIDCEIAJ-ZTLZXXPXSA-N OCc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@@](C2)(C)O NPC133366 C27H39N3O3 453.30 1.383 3.77 3.902 6 4 92.08 16 3 33 0 InChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)/b12-9+/t19-,24-,27-/m0/s1 VMLLPMJDAXPWAA-PIKNDIPASA-N OC[C@H]1N=C(O)[C@H](C(C)C)N(c2c3c(C1)c[nH]c3c(cc2)[C@](C/C=C/C(O)(C)C)(C=C)C)C NPC133368 C15H26O3 254.19 -0.4824 2.78 0.876 3 3 60.69 8 2 18 0 InChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h6,10-12,14,16-18H,3-5,7-9H2,1-2H3/t10-,11+,12-,14-,15-/m0/s1 CXRTZNIGUJLOOU-XXUMUBMXSA-N OC[C@H]1CC[C@@H]([C@H]2C(=C[C@@](C2)(C)CO)[C@H]1CO)C NPC133377 C45H68O10 768.48 1.5062 5.31 12.936 10 4 151.98 38 1 55 2 InChI=1S/C45H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,30,32-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t38-,39-,42+,43+,44-,45-/m1/s1 UORRAKMCELTARB-SQKRHONHSA-N CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)C/C=CC/C=CC/C=CC/C=CC/C=CCC NPC133389 C20H28O3 316.20 0.3283 3.33 5.861 3 2 57.53 8 3 23 1 InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17-,19-,20-/m1/s1 GPFVBJYXFRIOFB-HNBVOPMISA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(C)C)C NPC133391 C30H46O5 486.33 2.4966 4.21 7.771 5 2 91.67 18 3 35 1 InChI=1S/C30H46O5/c1-18(2)22-8-9-25-24(28(22,5)13-12-26(32)33)11-15-29(6)23(10-14-30(25,29)7)19(3)16-21(31)17-20(4)27(34)35/h9,19-20,22-24H,1,8,10-17H2,2-7H3,(H,32,33)(H,34,35)/t19-,20-,22+,23-,24-,28+,29-,30+/m1/s1 VNTNAZOWHUDJEO-GUGKPHJQSA-N O=C(C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1C2=CC[C@H]([C@]1(C)CCC(=O)O)C(=C)C)C)C)C[C@H](C(=O)O)C NPC133392 C26H28O7 452.18 0.3729 3.55 4.565 2 4 116.45 15 3 33 0 InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21-22(23(17)30)24(31)26(32-4)25(33-21)16-9-11-18(27)20(29)12-16/h6,8-9,11-13,27-30H,5,7,10H2,1-4H3/b15-8+ SFMXXEOUUFGNQC-OVCLIPMQSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)C/C=C(/CCC=C(C)C)C)c1ccc(c(c1)O)O NPC133407 C28H24O4 424.17 -1.2854 4.1 7.589 0 3 69.92 3 5 32 1 InChI=1S/C28H24O4/c29-22-10-13-28-21(17-22)9-6-20-8-12-27(31)25(16-20)24-15-19(7-11-26(24)30)5-4-18-2-1-3-23(14-18)32-28/h1-3,7-8,10-17,29-31H,4-6,9H2 ZXMDLMHTDQAKML-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(c(c1)c1cc(CCc3cc(O2)ccc3)ccc1O)O NPC133420 C16H21NO2 259.16 -1.002 2.89 1.716 3 0 29.54 1 4 19 0 InChI=1S/C16H21NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,6,10-11,13,15H,3-5,7-9H2,1H3/t10-,11-,13+,15-/m0/s1 RETGXUCYBMOWOH-MEDZGJRSSA-N C[C@H]1CC=CC2=C1C(=O)[C@@H]1[C@H](O2)CCN2[C@H]1CCC2 NPC133422 C21H26O5 358.18 0.4007 3.22 3.075 5 0 69.67 7 4 26 0 InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 CEYZNONDZLXUNG-NYUBLWNDSA-N CO[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 NPC133430 C23H28O11 480.16 -3.3767 2.78 0.81 11 5 172.21 13 4 34 1 InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22+,23-/m0/s1 QQUHMASGPODSIW-MBOWWSQSSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@]3(COC(=O)c3ccccc3)C(=O)O[C@@]2(C)C[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O NPC133450 C30H42O7 514.29 1.9154 3.99 3.407 7 2 94.45 6 4 37 0 InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-26-27-18-28(36-26)30(33)25(31)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(32)37-27/h4-6,9-12,20,22-28,30-31,33H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28+,30-/m0/s1 JNPMYSILHRFUPH-MVNLOBLJSA-N O=C1/C=CC[C@@H]2C=CC[C@H](O2)C[C@@H](C)CC(=C)C[C@@H]([C@@H]([C@H]2C[C@H](O1)[C@H](/C=C/[C@H]1OCC=C(C1)C)O2)O)O NPC133461 C15H16O2 228.12 1.6015 2.89 4.368 2 0 34.14 5 2 17 0 InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3 GREWJSSEUGRGIT-UHFFFAOYSA-N CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C NPC133463 C30H22O6 478.14 -1.9448 4.1 4.992 0 4 99.38 9 6 36 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(O)c(c2c1c1ccc(cc1cc2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC NPC133470 C35H41N5O6 627.31 -0.943 4.1 7.578 10 5 170.9 15 4 46 1 InChI=1S/C35H41N5O6/c1-21(2)18-29-35(46)40(4)30(20-24-14-16-25(41)17-15-24)34(45)37-27-13-9-8-12-26(27)32(43)36-22(3)31(42)38-28(33(44)39-29)19-23-10-6-5-7-11-23/h5-17,21-22,28-30,41H,18-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44)/t22-,28-,29-,30-/m0/s1 WBLLMCDBMQQWEY-BJPINVTDSA-N CC(C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](C)N=C(c2c(N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)O)O)cccc2)O)C NPC133506 C37H54O9 642.38 -0.2143 4.54 4.932 9 3 131.75 17 7 46 0 InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1 OICQARGRQPYOBP-CTECLONPSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(=O)C(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC13351 C23H27N5O5 453.20 -1.3266 2.89 -2.701 10 2 141.13 9 5 33 0 InChI=1S/C23H27N5O5/c1-10-21(31)17-16(22(32)23(10)33-3)15(9-30)28-14(8-25)12-6-11-13(7-24)27(4-5-29)19(17)20(28)18(11)26(12)2/h11-15,18-20,29-30H,4-6,9H2,1-3H3/t11-,12+,13-,14+,15+,18-,19-,20-/m0/s1 WTMKTMCADOSNBQ-YRNXTDPVSA-N OCCN1[C@@H](C#N)[C@@H]2C[C@H]3N([C@@H]2[C@H]2[C@@H]1C1=C([C@H](N2[C@@H]3C#N)CO)C(=O)C(=C(C1=O)C)OC)C NPC133579 C30H46O4 470.34 2.3134 4.32 6.777 4 3 77.76 11 5 34 1 InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,10,19-20,22-23,31-32H,9,11-17H2,1-7H3,(H,33,34)/t19-,20+,22+,23+,27-,28+,29+,30-/m0/s1 KNEXUHUBWRLDNK-MKLORTINSA-N O[C@@H]1C[C@@]2(C)C(=CC[C@@]3([C@@H]2CC=C2[C@@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C(=O)O)C)C([C@@H]1O)(C)C NPC133580 C15H24O3 252.17 1.4017 2.78 2.384 3 1 38.69 6 1 18 0 InChI=1S/C15H24O3/c1-10-6-5-7-14(4)9-12-11(13(2,3)16)8-15(10,14)18-17-12/h8,10,12,16H,5-7,9H2,1-4H3/t10-,12+,14-,15-/m0/s1 MEARYUDHAHZZAZ-FDEJFUCISA-N C[C@H]1CCC[C@@]2([C@]31OO[C@@H](C(=C3)C(O)(C)C)C2)C NPC133585 C20H14O5 334.08 -1.5715 3.11 2.247 3 1 72.83 1 5 25 0 InChI=1S/C20H14O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,13,22H,9-10H2/t13-/m0/s1 QRNNOWVUVIEQSM-ZDUSSCGKSA-N O=C1C=CC(=O)C2=C1C1(CC[C@@H]2O)Oc2cccc3c2c(O1)ccc3 NPC133588 C28H46O3 430.34 1.0958 4.21 7.456 3 3 60.69 13 4 31 1 InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24-,25-,26+,27-,28+/m0/s1 RVWGLBNUTMYAOL-DABZZXQESA-N CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C2=CC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C2)O)O)C)C)C NPC133591 C26H32N2O11 548.20 -4.4649 2.89 0.272 13 7 201.97 14 5 39 2 InChI=1S/C26H32N2O11/c1-2-12-13-9-18(30)28(8-7-26(36)15-5-3-4-6-16(15)27-25(26)35)22(34)14(13)11-37-23(12)39-24-21(33)20(32)19(31)17(10-29)38-24/h2-6,11-13,17-21,23-24,29-33,36H,1,7-10H2,(H,27,35)/t12-,13+,17-,18-,19-,20+,21-,23+,24+,26+/m1/s1 QPIBCHJEPFSMPX-NXTSHNLASA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](O)N(C2=O)CC[C@@]1(O)C(=Nc2c1cccc2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC133596 C30H52O4 476.39 0.5003 4.32 8.225 4 3 69.92 13 5 34 1 InChI=1S/C30H52O4/c1-25(2,33)24-13-17-30(7,34-24)20-10-15-28(5)19(20)8-9-22-26(3)14-12-23(32)27(4,18-31)21(26)11-16-29(22,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20+,21-,22-,23-,24-,26+,27+,28-,29-,30+/m1/s1 GHWLHGPBZCFOOC-KQJYESDVSA-N OC[C@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C NPC133600 C12H14O2 190.10 0.8112 2.56 2.819 2 0 26.3 3 2 14 0 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- IQVQXVFMNOFTMU-FLIBITNWSA-N CCC/C=C/1OC(=O)C2=C1CCC=C2 NPC133609 C27H31N3O4 461.23 0.0205 3.66 2.452 6 2 87.15 7 5 34 0 InChI=1S/C27H31N3O4/c1-24(2)11-9-14-16(34-24)8-7-15-18-20(28-19(14)15)25(3,4)17-13-26-10-6-12-30(26)23(32)27(17,21(18)33-5)29-22(26)31/h7-9,11,17,21,28H,6,10,12-13H2,1-5H3,(H,29,31)/t17-,21-,26-,27+/m0/s1 RWPUAUNPEMCSNR-CZQHCSHRSA-N CO[C@H]1c2c3ccc4c(c3[nH]c2C([C@H]2[C@]31N=C(O)[C@@]1(N(C3=O)CCC1)C2)(C)C)C=CC(O4)(C)C NPC133625 C46H75NO14 865.52 0.3041 4.87 6.134 15 7 226.91 30 3 61 4 InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1 DJZCTUVALDDONK-HQMSUKCRSA-N C/C=C/[C@H]1O[C@](O)(C[C@H]([C@@H]1C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=N)O)[C@H]([C@@H]([C@@H]([C@H]1OC(=O)/C(=C/C(=C/[C@@H](C)[C@@H](O)[C@H]([C@H]([C@@H](C/C(=C/C=C/[C@@H]1OC)/C)C)O)CC)/C)/OC)C)O)C NPC133652 C23H30O3 354.22 1.908 3.66 5.553 3 0 43.37 6 4 26 1 InChI=1S/C23H30O3/c1-6-26-18-11-17(24)19-15-8-7-13(2)22(4)10-9-14(3)23(5,21(15)22)12-16(19)20(18)25/h11,14-15,21H,2,6-10,12H2,1,3-5H3/t14-,15+,21+,22+,23+/m0/s1 ORESXGBZWCQKQL-XJMVPUPPSA-N CCOC1=CC(=O)C2=C(C1=O)C[C@]1([C@@H]3[C@@H]2CCC(=C)[C@@]3(C)CC[C@@H]1C)C NPC13367 C21H24N2O5 384.17 -1.9513 3 1.375 5 0 77.43 7 4 28 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 CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3[C@H]([C@H]2OC[C@H]13)OC(=O)C)CC NPC133671 C21H20O11 448.10 -4.4318 2.56 0.18 7 7 186.37 11 4 32 1 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 C32H44O7 540.31 0.1577 4.21 6.21 7 2 110.13 19 4 39 2 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 NPC133678 C69H96ClNO38 1581.53 -3.9176 4.65 -0.881 32 9 490.1 46 13 109 3 InChI=1S/C69H96ClNO38/c1-24-14-31(72)16-32(73)41(24)60(81)98-37-22-92-69(59-53(37)90-23-91-59)106-38-21-89-62(46(78)52(38)107-69)104-64-55(87-12)45(77)51(36(99-64)20-85-10)102-63-47(79)54(50(86-11)27(4)95-63)103-65-56(80)67(9)58(30(7)96-65)108-68(109-67)18-34(75)48(28(5)105-68)100-39-17-35(97-40-19-66(8,71(83)84)57(88-13)29(6)94-40)49(26(3)93-39)101-61(82)42-25(2)15-33(74)43(70)44(42)76/h14-16,26-30,34-40,45-59,62-65,72-80H,17-23H2,1-13H3/t26-,27-,28-,29+,30-,34-,35-,36-,37-,38+,39+,40+,45+,46-,47-,48-,49-,50+,51-,52-,53+,54-,55+,56-,57+,58-,59-,62+,63+,64+,65+,66+,67-,68-,69-/m1/s1 QOLCQSMNOVLBMK-DJELFNRCSA-N COC[C@H]1O[C@@H](O[C@@H]2OC[C@H]3[C@H]([C@H]2O)O[C@@]2(O3)OC[C@H]([C@H]3[C@H]2OCO3)OC(=O)c2c(C)cc(cc2O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]2[C@]([C@@H]1O)(C)O[C@]1(O2)C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)N(=O)=O)OC)OC(=O)c1c(C)cc(c(c1O)Cl)O)OC)O)OC NPC133698 C17H22O5 306.15 0.5188 2.78 1.283 5 1 72.83 6 3 22 0 InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,15-,17-/m1/s1 XMJROHDIQQOWTO-NRPXGKOBSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2)C NPC133700 C7H9NO2 139.06 -0.2377 1.9 -0.403 3 2 63.32 3 1 10 0 InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1 KFNRJXCQEJIBER-ZCFIWIBFSA-N N[C@@H]1C=CC=C(C1)C(=O)O NPC133729 C18H26N2O5 350.18 0.1275 2.67 2.153 7 5 134.2 14 1 25 0 InChI=1S/C18H26N2O5/c1-12(2)6-4-3-5-7-17(24)20-13-11-18(25,9-8-16(19)23)15(22)10-14(13)21/h3-5,7,11-12,15,22,25H,6,8-10H2,1-2H3,(H2,19,23)(H,20,24)/b4-3+,7-5+/t15-,18+/m1/s1 VLZVGRPEASVNDM-HMBRAYOKSA-N CC(C/C=C/C=C/C(=NC1=C[C@@](O)(CCC(=N)O)[C@@H](CC1=O)O)O)C NPC133730 C35H62O7 594.45 -7.7942 4.54 8.65 7 3 105.45 28 3 42 2 InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-12-14-17-28(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+/m0/s1 CKZPVMXHDAMANG-GHRGOOLJSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O NPC133758 C6H9NO2.ClH 127.06 -0.6528 1.79 0.041 3 2 49.33 2 1 9 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 NPC133771 C6H10O3 130.06 -0.6384 1.79 -0.036 3 1 46.53 2 1 9 0 InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1 JYVXNLLUYHCIIH-ZCFIWIBFSA-N O=C1OCC[C@@](C1)(C)O NPC133775 C43H49NO16 835.31 -5.4363 4.32 -0.588 16 4 245.9 14 9 60 1 InChI=1S/C43H49NO16/c1-17-25(45)12-24(44)39(55-17)58-27-8-9-32(54-19(27)3)60-41(5)15-31(47)43(52)34-23(10-11-42(43,51)16-41)36(49)33-22(37(34)50)7-6-21(35(33)48)28-14-29-38(20(4)53-28)59-40-30(57-29)13-26(46)18(2)56-40/h6-7,10-12,17-20,27-30,32,38-40,48,51-52H,8-9,13-16,44H2,1-5H3/t17-,18-,19-,20+,27-,28+,29+,30-,32-,38+,39-,40-,41-,42-,43-/m0/s1 OSNYOGYREUNYPD-FKJZLZQJSA-N C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1N)O[C@@]1(C)CC(=O)[C@]2([C@](C1)(O)C=CC1=C2C(=O)c2c(C1=O)c(O)c(cc2)[C@@H]1O[C@H](C)[C@@H]2[C@@H](C1)O[C@@H]1[C@H](O2)O[C@H](C(=O)C1)C)O NPC133782 C29H38N2O6 510.27 2.3273 3.77 5.34 8 1 99.88 15 4 37 1 InChI=1S/C29H38N2O6/c1-7-35-27(33)24-14-23-21(18(2)3)10-8-19(4)22(23)15-25(28(5)12-13-29(24,34)37-28)36-26(32)11-9-20-16-31(6)17-30-20/h8-9,11-14,16-18,21-23,25,34H,7,10,15H2,1-6H3/b11-9+,24-14-/t21-,22+,23-,25+,28+,29-/m1/s1 XFSBPGXNEHXNEG-RZQXXOGCSA-N CCOC(=O)/C/1=C/[C@H]2[C@@H](C[C@@H]([C@]3(O[C@]1(O)C=C3)C)OC(=O)/C=C/c1ncn(c1)C)C(=CC[C@@H]2C(C)C)C NPC133792 C10H18 138.14 -0.7418 2.56 5.228 0 0 0 0 2 10 1 InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 NNBZCPXTIHJBJL-UHFFFAOYSA-N C1CCC2C(C1)CCCC2 NPC133809 C20H26O2 298.19 1.4824 3.44 7.5 2 1 37.3 6 3 22 1 InChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12,17H,1,5,7,9-11H2,2-4H3,(H,21,22)/t17-,19-,20-/m1/s1 NGBRPGLXCQJIPU-MISYRCLQSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(=C)C)C NPC133817 C16H19NO2 257.14 -0.849 2.89 2.459 2 0 29.54 1 4 19 0 InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 DXTYYNIKCKARPP-OSAQELSMSA-N Cc1cccc2c1C(=O)[C@H]1[C@@H](O2)CCN2[C@@H]1CCC2 NPC133818 C53H86O22 1074.56 -4.9378 4.87 2.289 22 13 353.9 32 9 75 3 InChI=1S/C53H86O22/c1-23-32(58)41(74-44-38(64)36(62)40(28(20-55)71-44)73-43-37(63)35(61)34(60)27(19-54)70-43)39(65)45(69-23)75-42-33(59)26(57)21-68-46(42)72-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51(24,52)6/h8,23,25-46,54-65H,9-22H2,1-7H3,(H,66,67)/t23-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 KPDVIKCSTOVVEA-LFGXWGNTSA-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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC133819 C4H8O 72.06 0.5419 1.79 0.88 1 0 17.07 3 0 5 0 InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 AMIMRNSIRUDHCM-UHFFFAOYSA-N O=CC(C)C NPC133836 C5H9NS 115.05 0.6246 1.79 2.53 1 0 44.45 4 0 7 0 InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 NSDDRJXKROCWRZ-UHFFFAOYSA-N CC(CN=C=S)C NPC133844 C15H22O3 250.16 0.9999 2.78 0.423 3 2 57.53 6 2 18 0 InChI=1S/C15H22O3/c1-9(2)12-7-13-11(4-5-15(13,3)18)10(8-16)6-14(12)17/h6,11,13,16,18H,4-5,7-8H2,1-3H3/t11-,13-,15-/m0/s1 RXDNOEVQPBWPMH-WHOFXGATSA-N OCC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O NPC13385 C30H46O4 470.34 2.4092 4.32 9.292 4 1 63.6 15 4 34 1 InChI=1S/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h12,18,20-24,33H,4,8-11,13-17H2,1-3,5-7H3/t20-,21+,22-,23+,24+,28-,29-,30+/m1/s1 SDACHZAENXVBHJ-BZWIQRMTSA-N CCOC(=O)[C@]1(O)C[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1=O)C NPC133856 C19H18O9 390.10 0.3829 2.56 3.389 5 4 150.59 14 2 28 0 InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25) WCWYEXBIRSSVGF-UHFFFAOYSA-N COc1cc(C)c(c(c1C(=O)O)O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O NPC133864 C40H42N4O10S 770.26 -0.2228 4.21 1.825 7 3 197.58 12 8 55 0 InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25-,31+,32+,38+,40+/m0/s1 BGFXHQYUWCGGLL-QWIBJBKUSA-N N#C[C@H]1[C@@H]2Cc3cc(C)c(c(c3[C@@H](N2C)[C@H]2N1[C@H]1COC(=O)[C@]3(CS[C@@H]2c2c1c1OCOc1c(c2OC(=O)C)C)NCCc1c3cc(OC)c(c1)O)O)OC NPC133873 C15H24O2 236.18 0.8364 2.89 2.821 2 2 40.46 5 3 17 0 InChI=1S/C15H24O2/c1-9-11(16)7-10-8-14(4)6-5-13(2,3)12(14)15(9,10)17/h10-12,16-17H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m0/s1 NGFSLNSVVNJTOK-ZCRGAIPPSA-N O[C@H]1C[C@@H]2[C@@](C1=C)(O)[C@@H]1[C@@](C2)(C)CCC1(C)C NPC133888 C17H24O5 308.16 0.0821 2.78 2.016 5 1 72.83 6 3 22 0 InChI=1S/C17H24O5/c1-8-5-12-11(9(2)16(20)22-12)7-17(4)14(19)6-13(15(8)17)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11-,12+,13+,14+,15-,17-/m1/s1 JRTIKBMBXBPGNG-DOJYKCHUSA-N CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)O NPC133904 C14H20O3 236.14 0.2794 2.67 2.495 3 0 43.37 9 1 17 0 InChI=1S/C14H20O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9H,3-6,8,10H2,1-2H3/b9-7+ LYDASAJHAHFJTL-VQHVLOKHSA-N CC(=O)CCCCC/C=C/C1=C(C)C(=O)OC1 NPC133907 C19H24O6 348.16 0.206 2.89 0.505 6 1 89.9 4 3 25 0 InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5+/t11-,15-,16+,17-,19+/m0/s1 OFFWLZVJUHOBDO-XOUFHIFESA-N O=C1C[C@H](C/C=C2/C(=O)O[C@H](C[C@@]3(O[C@@H](C1)C(=O)C3)C)[C@H]2O)C(=C)C NPC133909 C15H14O4 258.09 -1.5475 2.67 2.512 1 3 77.76 7 2 19 0 InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2 UDGKKUWYNITJRX-UHFFFAOYSA-N Oc1ccc(cc1)CCC(=O)c1ccc(cc1O)O NPC133921 C20H30Br2O3 476.06 0.9253 3.11 4.987 3 2 57.53 10 3 25 0 InChI=1S/C20H30Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-12,14-17,24-25H,7-10H2,1-4H3/t12-,14-,15-,16-,17-,18+,19+,20-/m0/s1 JGVFMEFXYFJJSK-KTPFSLFISA-N BrC[C@@]12CC[C@]3([C@H]([C@@H]2C(=O)C=C[C@H]1C(C)C)[C@](C)(O)[C@H](C[C@@H]3Br)O)C NPC133922 C19H28O3 304.20 -0.3401 3.22 2.013 3 1 54.37 3 4 22 0 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 ONVVZSHYQMOXLN-ZVMDJWLLSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C NPC133923 C16H25NO 247.19 -0.448 3 4.733 2 0 20.31 9 1 18 0 InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h6-10,13H,2-5,11-12,14-15H2,1H3/b7-6+,9-8+,13-10+ JWOSQNYJGWMFTO-NRWMFWRASA-N CCCCC/C=C/C=C/C=C/C(=O)N1CCCC1 NPC133934 C22H26O6 386.17 -0.0092 3.22 3.964 0 1 66.38 9 4 28 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 COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1 NPC133953 C16H12O8 332.05 -2.853 2.34 0.937 2 5 136.68 8 3 24 0 InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3 CFYMYCCYMJIYAB-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O NPC133954 C30H48O2 440.37 3.0082 4.54 8.432 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1 CYAGVDMNRPMVDV-ZMIVVTAWSA-N O[C@H]1C[C@]2(C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC1(C)C)C NPC133956 C19H20O5 328.13 2.0804 3 3.711 3 0 61.83 7 3 24 0 InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m1/s1 CUKSFECWKQBVED-MRXNPFEDSA-N O=C(C=C(C)C)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C NPC13397 C20H23N3O3 353.17 -0.7921 3 4.692 3 2 66.81 10 3 26 0 InChI=1S/C20H23N3O3/c1-24-17-7-4-14(5-8-17)12-23-13-16(22-20(23)21)10-15-6-9-18(25-2)19(11-15)26-3/h4-9,11,13H,10,12H2,1-3H3,(H2,21,22) NAVLFLWMOIRLJG-UHFFFAOYSA-N COc1ccc(cc1)Cn1cc([nH]c1=N)Cc1ccc(c(c1)OC)OC NPC133970 C18H14O6 326.08 -0.891 2.78 1.051 1 3 96.22 5 4 24 0 InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3 WBKWHYDUDXOZIU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cc2c(c1O)OC(C=C2)(C)C NPC133984 C30H30O14 614.16 -3.4494 3.22 1.72 8 7 221.9 20 4 44 2 InChI=1S/C30H30O14/c1-40-23-12-17(5-7-19(23)32)29(39)42-13-16-3-8-22(21(34)11-16)43-30-28(38)27(37)26(36)24(44-30)14-41-25(35)9-4-15-2-6-18(31)20(33)10-15/h2-12,24,26-28,30-34,36-38H,13-14H2,1H3/b9-4+/t24-,26-,27+,28-,30-/m1/s1 IMVLKRZWKQBCNJ-ZAHDVKFQSA-N COc1cc(ccc1O)C(=O)OCc1ccc(c(c1)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC133995 C26H45NO6S 499.30 -0.4776 3.44 5.274 7 4 135.8 14 4 34 1 InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 BHTRKEVKTKCXOH-BJLOMENOSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=NCCS(=O)(=O)O)O)C)C)O)C NPC1340 C30H54O4 478.40 0.4844 4.32 7.168 4 3 69.92 17 4 34 1 InChI=1S/C30H54O4/c1-26(2,34-8)14-9-10-20(31)19-11-16-30(7)25(19)21(32)18-23-28(5)15-13-24(33)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 VTHKHDICJFLCRO-CIUNGYTJSA-N COC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)(C)C NPC134047 C29H26O12 566.14 -2.453 3.33 2.519 6 5 189.28 18 4 41 1 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(=O)OC)[C@H](O2)c1ccc(c(c1)O)O)O NPC134067 C32H52O6 532.38 3.5149 4.32 3.975 6 3 104.06 23 2 38 1 InChI=1S/C32H52O6/c1-20(11-14-27-31(7,8)29(37)16-17-32(27,9)38-23(4)33)10-13-24(34)18-22(3)26(35)19-25-21(2)12-15-28(36)30(25,5)6/h10,12,18,24-27,29,34-35,37H,11,13-17,19H2,1-9H3/b20-10+,22-18+/t24-,25-,26+,27+,29+,32+/m1/s1 OWTUXEJSNHQPGD-UMZIEWCISA-N C/C(=CC[C@H](/C=C(/[C@H](C[C@@H]1C(=CCC(=O)C1(C)C)C)O)C)O)/CC[C@@H]1[C@](C)(CC[C@@H](C1(C)C)O)OC(=O)C NPC134072 C20H30O5 350.21 -0.1349 3.11 2.058 5 3 86.99 9 3 25 0 InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16+,17-,19+,20+/m1/s1 KNCLIXUHDVRNQB-XWIHJEQYSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1C[C@H](O)C(=C)[C@H]2CCC1=CCOC1=O)C NPC134077 C27H40O5 444.29 0.9804 3.88 7.667 5 1 72.83 9 5 32 1 InChI=1S/C27H40O5/c1-16(29)31-23-21-17(22(30)32-23)7-8-19-25(4)13-9-18-24(2,3)11-6-12-27(18,15-28)20(25)10-14-26(19,21)5/h7,18-21,23,28H,6,8-15H2,1-5H3/t18-,19-,20-,21+,23+,25-,26-,27+/m0/s1 HZNSTAFUGUGFAZ-JMJANOEMSA-N OC[C@@]12CCCC([C@@H]2CC[C@@]2([C@@H]1CC[C@]1([C@H]2CC=C2[C@@H]1[C@H](OC(=O)C)OC2=O)C)C)(C)C NPC134079 C12H9N3OS 243.05 0.5388 2.23 2.103 3 0 76.14 3 3 17 0 InChI=1S/C12H9N3OS/c1-16-11-6-9(8-4-2-3-5-13-8)15-10-7-14-17-12(10)11/h2-7H,1H3 IPFRVDBHTAUDIX-UHFFFAOYSA-N COc1cc(nc2c1snc2)c1ccccn1 NPC13408 C25H26O6 422.17 0.6759 3.55 4.049 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-19-24(30)23-21(29)12-17(27)13-22(23)31-25(19)18-10-8-16(26)11-20(18)28/h5,7-8,10-13,26-29H,4,6,9H2,1-3H3/b15-7+ GRRICQNASNJYBZ-VIZOYTHASA-N C/C(=CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1O)O)/CCC=C(C)C NPC134083 C22H27ClO4 390.16 1.1444 3.33 4.017 4 1 63.6 13 2 27 0 InChI=1S/C22H27ClO4/c1-6-13(3)8-9-15-10-16-17(12-27-15)18(11-19(24)14(4)7-2)22(5,26)21(25)20(16)23/h7-10,12-13,18,26H,6,11H2,1-5H3/b9-8+,14-7+/t13-,18-,22-/m0/s1 DIBDMIBWFDRKHK-ODXBHRCKSA-N CC[C@@H](/C=C/C1=CC2=C(Cl)C(=O)[C@@]([C@H](C2=CO1)CC(=O)/C(=C/C)/C)(C)O)C NPC134120 C13H8O2 196.05 -0.3591 2.67 4.863 2 1 37.3 1 3 15 0 InChI=1S/C13H8O2/c14-11-7-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-7,14H NCBYJFISWDYMDW-UHFFFAOYSA-N OC1=Cc2cccc3c2c(C1=O)ccc3 NPC134131 C34H36O7 556.25 -0.124 4.43 8.021 7 2 110.13 13 6 41 1 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 NPC134171 C30H22O10 542.12 -3.6288 3.66 0.962 2 6 173.98 9 6 40 1 InChI=1S/C30H22O10/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/h1-9,12,22-23,31-34,37-38H,10-11H2 YBDIZQWDBBOOFB-UHFFFAOYSA-N Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)c1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1)O)O)O NPC134195 C17H18O3 270.13 -0.3002 3 3.564 0 1 38.69 5 3 20 0 InChI=1S/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3/t16-/m1/s1 JMZFKVHPHJWAFE-MRXNPFEDSA-N COc1ccc2c(c1C)O[C@H](CC2)c1ccc(cc1)O NPC134197 C31H48O5 500.35 2.8608 4.32 8.825 5 2 83.83 15 4 36 1 InChI=1S/C31H48O5/c1-18(2)20-17-24(32)31(27(34)35)16-15-29(6)22(26(20)31)9-10-23-28(5,13-12-25(33)36-8)21(19(3)4)11-14-30(23,29)7/h20-24,26,32H,1,3,9-17H2,2,4-8H3,(H,34,35)/t20-,21-,22+,23+,24-,26+,28-,29+,30+,31+/m0/s1 NLQYJKRUOHDYPF-FZJIDXKTSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](C[C@@H]2O)C(=C)C)C(=O)O)C)C(=C)C NPC134219 C8H7Br3O3 387.79 1.7056 1.68 2.1 1 2 49.69 8 1 14 0 InChI=1S/C8H7Br3O3/c1-14-2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3 DDCGTIAYZULVGZ-UHFFFAOYSA-N COCc1c(Br)c(O)c(c(c1Br)Br)O NPC134227 C17H24O4 292.17 0.4122 2.89 2.746 4 0 52.6 3 4 21 0 InChI=1S/C17H24O4/c1-10-9-11-13-15(2,14(19)20-11)6-4-7-16(13,3)17(10)8-5-12(18)21-17/h10-11,13H,4-9H2,1-3H3/t10-,11-,13+,15+,16+,17-/m1/s1 DFQREMVEHMYQMW-MZIBEIOLSA-N O=C1CC[C@@]2(O1)[C@H](C)C[C@@H]1[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O1 NPC134252 C5H10O5 150.05 -2.0027 1.46 -1.454 5 4 90.15 4 1 10 0 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 SRBFZHDQGSBBOR-HWQSCIPKSA-N O[C@H]1COC([C@@H]([C@H]1O)O)O NPC134254 C30H40O9 544.27 0.089 3.77 3.843 8 1 124.8 13 6 39 0 InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)39-24/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,27+,28-,29+,30-/m1/s1 PDKGFQJSCXMICA-GAGMABLHSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@@]3(CC2)C)c1ccoc1)C)OC(=O)C NPC13426 C8H8O3 152.05 -0.6653 2.01 1.273 2 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCVYRRGZDBSHFU-UHFFFAOYSA-N OC(=O)Cc1ccccc1O NPC134260 C21H26O7 390.17 -1.9007 3 4.242 5 5 119.61 12 3 28 0 InChI=1S/C21H26O7/c1-12-15(23)9-14(8-7-13-5-3-2-4-6-13)10-16(12)27-21-20(26)19(25)18(24)17(11-22)28-21/h2-6,9-10,17-26H,7-8,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1 WTRYYJMNPMGQFI-YMQHIKHWSA-N OC[C@H]1O[C@@H](Oc2cc(CCc3ccccc3)cc(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC134270 C27H40O7 476.28 1.7544 3.66 5.213 7 1 91.29 17 3 34 1 InChI=1S/C27H40O7/c1-8-10-23(30)33-19-14-20-24(31-7)34-25(32-18(5)28)27(20)21(15-19)26(6,12-11-16(3)9-2)17(4)13-22(27)29/h9,11,14,17,19,21-22,24-25,29H,2,8,10,12-13,15H2,1,3-7H3/b16-11-/t17-,19+,21+,22+,24+,25-,26-,27-/m1/s1 HYYVVSPRNZXNBO-MXRYFZCASA-N CCCC(=O)O[C@H]1C=C2[C@@H](OC)O[C@H]([C@]32[C@@H](C1)[C@](C)(C/C=C(C=C)/C)[C@@H](C[C@@H]3O)C)OC(=O)C NPC134287 C22H22O7 398.14 -0.2738 3.11 2.094 1 3 105.45 12 3 29 0 InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-19-20(21(12)25)22(26)14(10-29-19)13-7-18(28-4)16(24)9-17(13)27-3/h5,7-10,23-25H,6H2,1-4H3 LOFJXYSYEDFQAI-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)OC NPC134293 C15H14O5 274.08 -1.8746 2.56 0.118 2 2 83.83 4 3 20 0 InChI=1S/C15H14O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h6,16,19H,2-5H2,1H3 KZHZAOMCJXXGII-UHFFFAOYSA-N COc1c(O)cc2c(c1O)C(=O)C1=C(C2=O)CCCC1 NPC13432 C6H7NO2 125.05 -1.0615 1.79 0.226 3 2 53.09 3 1 9 0 InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2 SRPREECLSOIPNK-UHFFFAOYSA-N OCc1ccc([nH]1)C=O NPC134321 C15H24O4 268.17 -0.4527 2.67 0.301 4 3 77.76 8 2 19 0 InChI=1S/C15H24O4/c1-9-5-10(16)6-14(4)8-12(17)11(13(2,3)18)7-15(9,14)19/h5,11-12,17-19H,6-8H2,1-4H3/t11-,12-,14-,15-/m1/s1 FJPRABNPMYDAOJ-QHSBEEBCSA-N O=C1C=C(C)[C@]2([C@@](C1)(C)C[C@H]([C@@H](C2)C(O)(C)C)O)O NPC134330 C28H46O 398.35 1.9328 4.43 10.692 1 1 20.23 11 4 29 1 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1 QOXPZVASXWSKKU-UEIWAABPSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C NPC134360 C20H18O4 322.12 0.1169 3.22 3.072 0 2 58.92 5 4 24 0 InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3 NGGYSPUAKQMTNP-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(=C2)c1ccc(c2c1OC(C)(C)C=C2)O NPC134384 C41H49NO12 747.33 -1.238 4.54 7.149 13 1 181.69 23 6 54 3 InChI=1S/C41H49NO12/c1-8-13-29(45)52-32-22(2)19-41(49)31(32)34(53-36(47)25-14-10-9-11-15-25)40(21-50-35(46)26-16-12-17-42-20-26)28(51-23(3)43)18-27-30(38(27,5)6)33(40)39(7,37(41)48)54-24(4)44/h9-12,14-17,20,22,27-28,30-34,49H,8,13,18-19,21H2,1-7H3/t22-,27-,28+,30-,31+,32-,33-,34+,39-,40+,41+/m0/s1 ZBBKIZHIJNBDOS-HUCZTCEXSA-N CCCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)c1ccccc1)[C@]1(COC(=O)c3cccnc3)[C@H](OC(=O)C)C[C@H]3[C@@H]([C@H]1[C@](C2=O)(C)OC(=O)C)C3(C)C)O NPC134385 C20H30O5 350.21 -3.3992 3.11 5.888 5 0 69.67 16 1 25 2 InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3 OCXHIYJUCQYANC-UHFFFAOYSA-N CCCCCCCCCCCC1=C(OC(=O)C)C(=O)C=C(C1=O)OC NPC134405 C30H38O16 654.22 -4.6556 3 -0.713 12 9 254.52 23 4 46 3 InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 OWIYIDLFNMCIFO-HGTLEYCVSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC134413 C34H41ClN2O8 640.26 1.1908 3.99 6.892 9 2 139.54 15 4 45 1 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 COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C NPC134430 C30H44O8 532.30 -0.1824 3.88 3.803 8 4 133.52 13 5 38 0 InChI=1S/C30H44O8/c1-17-9-10-25(3)11-13-27(5)22-21(33)23(34)28(18(2)31)16-38-20(32)8-7-19(28)26(22,4)12-14-29(27,24(35)37-6)30(25,36)15-17/h7-9,18-19,21-23,31,33-34,36H,10-16H2,1-6H3/t18-,19+,21+,22+,23+,25-,26+,27-,28-,29+,30+/m1/s1 HRMXSRHLUOTLBH-PJFLNFRUSA-N COC(=O)[C@@]12CC[C@@]3([C@@H]([C@@]1(C)CC[C@@]1([C@@]2(O)CC(=CC1)C)C)[C@H](O)[C@@H]([C@@]1([C@H]3C=CC(=O)OC1)[C@H](O)C)O)C NPC134431 C28H24O4 424.17 -0.9792 4.1 8.265 0 2 58.92 2 4 32 1 InChI=1S/C28H24O4/c29-25-16-12-21-8-7-20-3-1-5-24(17-20)32-28-22(4-2-6-26(28)30)13-9-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2 BLRFPCOIKKIKNC-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Oc3cc(CC2)ccc3)c(O)ccc1 NPC134454 C19H28O5 336.19 1.5324 3 1.593 5 1 72.83 10 2 24 0 InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19-/m0/s1 RNXGMPDMYPADJI-UUZSYRILSA-N CO[C@H]1CC(=O)[C@]2(C[C@@H]1O)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)C NPC134480 C37H51Cl2N3O12S2 863.23 0.7344 3.44 6.359 15 2 266.58 29 3 56 3 InChI=1S/C37H51Cl2N3O12S2/c1-9-12-27(44)42-29(19(3)4)25(51-21(6)43)15-28(45)52-26-16-50-34(47)22-17-56-32(41-22)30(36(7,49)10-2)54-33(46)20(5)24(13-11-14-37(8,38)39)53-35(48)23-18-55-31(26)40-23/h17-20,24-26,29-30,49H,9-16H2,1-8H3,(H,42,44)/t20-,24-,25+,26+,29-,30-,36-/m0/s1 PJUBBMCDPRNVHH-BQOOCNCZSA-N CCCC(=N[C@H]([C@H](OC(=O)C)CC(=O)O[C@@H]1COC(=O)c2csc(n2)[C@H](OC(=O)[C@H]([C@@H](OC(=O)c2nc1sc2)CCCC(Cl)(Cl)C)C)[C@](CC)(O)C)C(C)C)O NPC134481 C30H50O3 458.38 2.3107 4.43 10.306 3 2 49.69 14 5 33 1 InChI=1S/C30H50O3/c1-20(9-8-14-25(2,3)33-32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 QVDQRPBOZUHTCX-CPGXJQKCSA-N OOC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)(C)C NPC134504 C59H108N10O12 1148.81 -0.5147 5.53 7.307 22 10 341.8 66 1 81 4 InChI=1S/C59H108N10O12/c1-19-21-22-23-24-25-27-39(8)51(77)69-29-26-28-44(69)48(74)61-43(33-38(7)32-42(72)34-41(71)20-2)47(73)64-58(14,15)54(80)67-57(12,13)53(79)63-45(36(3)4)49(75)62-46(37(5)6)50(76)65-59(16,17)55(81)66-56(10,11)52(78)60-40(9)35-68(18)30-31-70/h36-40,42-46,70,72H,19-35H2,1-18H3,(H,60,78)(H,61,74)(H,62,75)(H,63,79)(H,64,73)(H,65,76)(H,66,81)(H,67,80)/t38-,39-,40+,42+,43+,44+,45+,46+/m1/s1 KBWBVJMZIOXEBP-ULIOYMGRSA-N CCCCCCCC[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=NC(C(=NC(C(=N[C@H](C(=N[C@H](C(=NC(C(=NC(C(=N[C@H](CN(CCO)C)C)O)(C)C)O)(C)C)O)C(C)C)O)C(C)C)O)(C)C)O)(C)C)O)C[C@@H](C[C@@H](CC(=O)CC)O)C)O)C NPC134532 C27H30O16 610.15 -6.139 2.67 -1.188 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O NPC13456 C20H14Br2N4O 483.95 0.0455 2.89 3.607 5 3 73.04 4 5 27 0 InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,25,27)/t18-/m0/s1 MYXLDFYXMNSXDR-SFHVURJKSA-N Brc1ccc2c(c1)[nH]cc2[C@@H]1CNC(=O)C(=N1)c1c[nH]c2c1ccc(c2)Br NPC134570 C3H7NO2 89.05 -0.7597 1.46 -0.794 3 2 49.33 4 0 6 0 InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N CNCC(=O)O NPC134584 C6H4Cl2 145.97 1.4886 1.9 2.988 0 0 0 2 1 8 0 InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H RFFLAFLAYFXFSW-UHFFFAOYSA-N Clc1ccccc1Cl NPC134586 C21H26N2O2 338.20 -0.2883 3.33 4.707 4 1 46.75 6 4 25 0 InChI=1S/C21H26N2O2/c1-3-21-10-6-12-23-15(14-25-2)13-17(20(21)23)16-7-4-5-8-18(16)22-19(24)9-11-21/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3,(H,22,24)/t21-/m1/s1 FGHROJSHRIKSBW-OAQYLSRUSA-N COCc1cc2c3n1CCC[C@]3(CC)CCC(=Nc1c2cccc1)O NPC134593 C21H34O4S 382.22 -0.4782 3.22 6.681 4 0 83.56 18 1 26 2 InChI=1S/C21H34O4S/c1-16(12-10-8-6-5-7-9-11-15-26)13-14-18-17(2)19(22)20(23-3)21(24-4)25-18/h13,26H,5-12,14-15H2,1-4H3/b16-13+ DHJSSVXNRTUOIN-DTQAZKPQSA-N SCCCCCCCCC/C(=C/Cc1oc(OC)c(c(=O)c1C)OC)/C NPC134621 C23H28O7 416.18 -1.9876 3.22 7.025 3 3 113.29 17 2 30 2 InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-17(13-19(25)21(15)22(26)27)30-23(28)20-14(2)10-16(29-3)12-18(20)24/h10-13,24-25H,4-9H2,1-3H3,(H,26,27) LNAYIVMXSQCRRC-UHFFFAOYSA-N CCCCCCCc1cc(cc(c1C(=O)O)O)OC(=O)c1c(C)cc(cc1O)OC NPC134637 C14H11NO4 257.07 -0.5942 2.45 0.521 2 2 79.65 5 3 19 0 InChI=1S/C14H11NO4/c1-6-3-4-15-12-9(6)14(18)10-7(16)5-8(19-2)13(17)11(10)12/h3-5,16-17H,1-2H3 HEWGKRJMANHDTQ-UHFFFAOYSA-N COc1cc(O)c2c(c1O)c1nccc(c1C2=O)C NPC134657 C12H10ClN5O2 291.05 -1.9228 1.9 -1.545 7 3 128.33 6 3 20 0 InChI=1S/C12H10ClN5O2/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19) HWRGTOQGZGTNID-UHFFFAOYSA-N NC(=O)c1nc2c(N)c(Cl)c(c3c2c(c1)c(=O)n3C)N NPC134677 C21H22O9 418.13 -1.2708 2.78 2.14 2 1 101.91 14 3 30 0 InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3 CCJBNIRSVUKABH-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1O)OC)OC NPC134685 C29H36O10 544.23 -1.51 3.55 0.844 10 4 159.82 14 5 39 0 InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 YWLXLRUDGLRYDR-ZHPRIASZSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O NPC13470 C16H17N3O4S 347.09 -0.8185 2.34 -1.005 7 3 141.52 8 3 24 0 InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 ZAIPMKNFIOOWCQ-UEKVPHQBSA-N N[C@@H](C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)O)c1ccccc1 NPC134702 C16H15NO4 285.10 -0.7122 2.67 1.906 2 1 59 6 3 21 0 InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)15(19)13-12(20-2)8-11(18)16(21-3)14(13)17/h4-8,18H,1-3H3 IUSDGCPJUCVNHX-UHFFFAOYSA-N COc1cc(O)c(c2c1c(=O)c1c(n2C)cccc1)OC NPC134764 C20H20O6 356.13 -1.0458 3 3.083 2 1 66.38 5 5 26 0 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1 DIYWRNLYKJKHAM-MDOVXXIYSA-N O[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC134782 C7H12O4 160.07 -1.274 1.79 0.575 4 2 74.6 8 0 11 0 InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N OC(=O)CCCCCC(=O)O NPC134783 C20H18O7 370.11 -1.6034 2.89 0.452 2 3 113.29 6 4 27 0 InChI=1S/C20H18O7/c1-20(2)8-15(25)11-3-9(4-14(24)19(11)27-20)16-7-13(23)18-12(22)5-10(21)6-17(18)26-16/h3-6,16,21-22,24H,7-8H2,1-2H3/t16-/m0/s1 QVJWSGOMMDXZOF-INIZCTEOSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C(=O)CC(O2)(C)C NPC134807 C35H62O7 594.45 -7.4455 4.54 8.464 7 3 113.29 31 2 42 2 InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-13-16-19-31(38)33-23-24-34(42-33)32(39)20-17-14-11-12-15-18-29(36)21-22-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32-,33-,34-/m0/s1 DYVGNCMMZOGPRZ-USADZZRWSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCC(=O)CC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O NPC13481 C25H26O13 534.14 -4.0987 2.78 -0.719 7 8 223.67 16 4 38 1 InChI=1S/C25H26O13/c1-8(2)14-5-10(27)17-15(36-14)6-11(28)18(21(17)33)23-24(22(34)20(32)16(7-26)37-23)38-25(35)9-3-12(29)19(31)13(30)4-9/h3-6,8,16,20,22-24,26,28-34H,7H2,1-2H3/t16-,20-,22+,23+,24-/m1/s1 SKFNXFFWGBHKGW-DONDVOMOSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C(C)C NPC134819 C18H22O9 382.13 -2.5982 2.45 -0.145 6 5 145.91 11 3 27 0 InChI=1S/C18H22O9/c1-7(2)11-5-10(21)14-9(20)3-8(4-12(14)26-11)25-18-17(24)16(23)15(22)13(6-19)27-18/h3-5,7,13,15-20,22-24H,6H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1 SSCRSMIEYROIGW-SOVHRIKKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC13482 C20H28O 284.21 1.6021 3.55 8.057 0 1 20.23 7 3 21 1 InChI=1S/C20H28O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h7-10,13,17,21H,6,11-12H2,1-5H3/t17-,20+/m0/s1 PGAVPWXNOKXKIU-FXAWDEMLSA-N CC(c1c(O)ccc2c1C=C[C@@H]1[C@]2(C)CCCC1(C)C)C NPC134825 C7H9N 107.07 -0.3181 2.12 2.367 1 1 12.03 2 1 8 0 InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 AFBPFSWMIHJQDM-UHFFFAOYSA-N CNc1ccccc1 NPC134826 C21H26O3 326.19 0.7338 3.44 2.094 3 1 54.37 5 4 24 0 InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1 UYGZZVKOVWATFR-GGLFOPPFSA-N O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C NPC134829 C24H34O2 354.26 -3.6758 3.88 10.928 0 2 40.46 15 2 26 2 InChI=1S/C24H34O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2 LBWBDHYIXVJYGM-UHFFFAOYSA-N Oc1cc(CCCCCCCCCCCCc2ccccc2)cc(c1)O NPC134835 C48H78O19 958.51 -4.7278 4.65 3.333 19 12 315.21 29 8 67 2 InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 WYQVAPGDARQUBT-JVGKFWCXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)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 NPC134847 C28H46O 398.35 2.1615 4.43 10.105 1 1 20.23 11 4 29 1 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 INDVLXYUCBVVKW-PXBBAZSNSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C NPC134848 C13H11NO3 229.07 -0.4941 2.45 0.617 3 2 70.16 3 3 17 0 InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3 JGPRUCFGUSXLES-UHFFFAOYSA-N Oc1ccc2c(c1)[nH]c1c2C(=O)C(=O)C1(C)C NPC134858 C22H23NO4 365.16 -1.6646 3.33 1.901 2 2 62.16 6 5 27 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 NPC134865 C35H64O8 612.46 -8.5607 4.43 7.421 8 5 136.68 33 2 43 2 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29+,30-,31-,32+,33+,34+/m0/s1 LPDLLEWSLYZCOC-OWCUFXHZSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O NPC134869 C27H36O11 536.23 -1.7249 3.22 0.899 11 3 165.89 15 5 38 1 InChI=1S/C27H36O11/c1-7-24(5,38-13(4)28)23(33)37-18-17-12(3)19(30)27(34)22-25(6)14(11(2)8-15(29)20(25)31)9-16(36-21(18)32)26(17,22)10-35-27/h8,12,14,16-20,22,30-31,34H,7,9-10H2,1-6H3/t12-,14+,16-,17-,18-,19-,20-,22-,24-,25-,26+,27+/m1/s1 MYXSXBKEINPXNR-WDXFVRNHSA-N CC[C@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)(OC(=O)C)C NPC134882 C19H22O2 282.16 0.9618 3.33 5.667 2 0 34.14 5 3 21 1 InChI=1S/C19H22O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h7-8,10-11H,5-6,9H2,1-4H3 MRPWFJPXXDIFAE-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C NPC134885 C35H62O7 594.45 -7.4455 4.54 8.042 7 3 113.29 31 2 42 2 InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33-,34+/m0/s1 WVAPCAKZINGVII-WOHTVGPXSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O NPC134902 C35H40O11 636.26 -0.9078 4.1 -0.233 11 5 180.05 15 9 46 1 InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3/b13-6+/t17-,18-,19+,20+,21-,22+,29-,30+,31+,32+,33+,34+,35+/m1/s1 JDNYCIQWGHMSPJ-ANOWQDLRSA-N C/C=C(/C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(CO)C(=O)O[C@@]31[C@H]2C[C@]1(C2=C3C3=C(C)C(=O)O[C@]3(O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)O)C)C NPC134905 C23H24O10 460.14 -1.7685 2.89 3.813 8 4 151.98 14 3 33 0 InChI=1S/C23H24O10/c1-30-16-11-14(22(28)29)8-9-15(16)32-23-21(27)20(26)19(25)17(33-23)12-31-18(24)10-7-13-5-3-2-4-6-13/h2-11,17,19-21,23,25-27H,12H2,1H3,(H,28,29)/b10-7+/t17-,19-,20+,21-,23-/m1/s1 KSVHMKKTIJUFJJ-JFRBDUGISA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O NPC134911 C30H24O11 560.13 -4.3444 3.55 1.139 2 8 189.53 10 7 41 1 InChI=1S/C30H24O11/c31-14-4-1-12(2-5-14)27-21(37)10-16-18(34)11-23-25(28(16)39-27)26-24-20(36)8-15(32)9-22(24)40-30(41-23,29(26)38)13-3-6-17(33)19(35)7-13/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26+,27+,29+,30-/m0/s1 GVKLXAPXNKDQGB-TXZJYACMSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(cc2)O)[C@H](C1)O)O)O)c1ccc(c(c1)O)O NPC134914 C63H100O23 1224.67 -1.2701 5.86 5.392 23 11 356.81 45 8 86 4 InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77)78-13)83-55-43(71)41(69)35(27-65)80-55/h16,18,24,31,33-38,40-52,55-57,64-66,68-75H,14-15,17,19-23,25-28H2,1-13H3/b30-24+/t31?,33-,34+,35-,36?,37+,38-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1 UIXOAAHDLBYLIC-DTMCBUNHSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC134925 C35H28O22 800.11 -6.0527 2.89 0.451 10 13 385.26 26 5 57 2 InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)/t23-,24-,29-,35+/m1/s1 JQVXKQDWMIXILH-ZVLUUUFJSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1C[C@](C[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)C(=O)O NPC134937 C36H44O11 652.29 0.0657 4.21 6.351 11 0 140.73 20 5 47 3 InChI=1S/C36H44O11/c1-9-27(40)45-29-20(4)17-36(47-23(7)39)28(29)31(44-22(6)38)35-18-42-34(8,33(36)46-32(41)24-13-11-10-12-14-24)30(35)25(19(2)3)15-16-26(35)43-21(5)37/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31+,33-,34+,35+,36+/m0/s1 ZZBAAVUVYUBEGL-WDBLXRTOSA-N CCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@]13CO[C@@]([C@@H]2OC(=O)c2ccccc2)([C@@H]3[C@H](C=C[C@H]1OC(=O)C)C(=C)C)C)OC(=O)C NPC13494 C31H48O6 516.35 2.3086 4.21 9.258 6 0 78.9 13 5 37 1 InChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,28+,29-,30-,31+/m1/s1 ANHOWKNWMOVOFJ-PFVOOUMGSA-N COC(=O)CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CCC(=O)O1)C)C NPC13495 C9H8O4 180.04 -0.9291 2.01 0.716 3 2 74.6 5 1 13 0 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) KKADPXVIOXHVKN-UHFFFAOYSA-N Oc1ccc(cc1)CC(=O)C(=O)O NPC134967 C37H58O11 678.40 -1.0283 4.32 4.253 11 5 164.37 18 8 48 1 InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1 HZIBYJCDCHVSPK-HDBHZJCMSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@H]3O[C@]1([C@@H]2O)O[C@@H]3C(O)(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC134968 C16H16O4 272.10 -0.706 2.78 2.861 0 1 47.92 6 3 20 0 InChI=1S/C16H16O4/c1-18-11-8-12(16(17)15(9-11)19-2)14-7-10-5-3-4-6-13(10)20-14/h3-6,8-9,14,17H,7H2,1-2H3/t14-/m0/s1 DGLCSBIQWVJZDY-AWEZNQCLSA-N COc1cc(OC)c(c(c1)[C@@H]1Cc2c(O1)cccc2)O NPC134969 C15H10O5 270.05 -1.451 2.56 3.091 2 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H WHZXJVJVGGWZQI-UHFFFAOYSA-N Oc1cc(ccc1O)c1cc2cccc(c2c(=O)o1)O NPC134975 C14H10O9 322.03 -2.6324 2.01 0.395 3 6 164.75 10 2 23 1 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 NPC135005 C21H35NO2 333.27 -0.6758 3.44 3.644 3 2 63.32 6 4 24 0 InChI=1S/C21H35NO2/c1-13(23)16-8-11-21(24)18-5-4-14-12-15(22)6-9-19(14,2)17(18)7-10-20(16,21)3/h14-18,24H,4-12,22H2,1-3H3/t14-,15+,16+,17-,18+,19-,20+,21-/m0/s1 XJVNAZVHBATLOY-IZDNXZLZSA-N N[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C(=O)C)C)C NPC135006 C11H13NO3 207.09 -0.7774 2.23 0.395 2 1 49.77 4 2 15 0 InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3 WPKMGEQXTYQXGI-UHFFFAOYSA-N COc1cc2CCN(C(=O)c2cc1O)C NPC135015 C30H42O10 562.28 0.7391 3.66 4.767 10 1 134.66 21 3 40 1 InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(26(30)35)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25+,26+,27+,28-,29-,30-/m0/s1 GFJLYOYUCCNCHS-PDUGWLJNSA-N CCCC(=O)O[C@@H]1C=C2[C@H](OC(=O)C)O[C@@H]([C@@]32[C@H](C1)[C@@](C)(CCC(=C)C=C)[C@H]([C@H]([C@H]3O)OC(=O)C)C)OC(=O)C NPC135038 C36H46O15 718.28 -2.1178 3.77 1.193 15 3 221.79 20 7 51 1 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 C19H21NO4 327.15 -0.6295 3 1.199 1 2 62.16 7 4 24 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 COc1cc2c(cc1O)CC1c3c2c(OC)c(O)cc3CCN1C NPC135043 C40H64O12 736.44 -3.6572 4.54 5.448 12 0 142.12 8 5 52 2 InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- RMIXHJPMNBXMBU-QIIXEHPYSA-N C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)C)C)CC2)C NPC135062 C15H12O4 256.07 -0.924 2.67 1.613 3 1 63.6 3 3 19 0 InChI=1S/C15H12O4/c1-19-12-7-11(17)14-9(15(12)18)6-5-8-3-2-4-10(16)13(8)14/h2-4,7,16H,5-6H2,1H3 MSPMPZYZAACVTB-UHFFFAOYSA-N COC1=CC(=O)C2=C(C1=O)CCc1c2c(O)ccc1 NPC135077 C10H18O 154.14 0.8438 2.45 2.798 1 0 17.07 4 1 11 0 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 NFLGAXVYCFJBMK-DTWKUNHWSA-N C[C@H]1CC[C@@H](C(=O)C1)C(C)C NPC135103 C17H13Br5O5 691.67 3.973 2.23 4.805 1 0 53.99 15 2 27 0 InChI=1S/C17H13Br5O5/c1-24-7-5-6(9(18)12(21)15(7)25-2)14(23)8-10(19)13(22)17(27-4)16(26-3)11(8)20/h5H,1-4H3 GXRNTNZGKHIUAC-UHFFFAOYSA-N COc1c(OC)cc(c(c1Br)Br)C(=O)c1c(Br)c(Br)c(c(c1Br)OC)OC NPC135121 C45H71N5O10 841.52 -2.333 4.76 7.006 15 3 198.94 24 2 60 2 InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b29-22+/t26-,27+,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1 VOJKUGWTQYFABB-ZJXVFMLESA-N CC[C@@H]([C@@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](N=C(O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C(=O)[C@@H](N=C([C@H](OC(=O)/C(=C/C[C@@H]([C@@H]1C)O)/C)[C@H](CC)C)O)C)C)[C@@H](CC)C)C NPC135127 C21H24O8 404.15 -1.3555 2.89 1.595 4 3 114.68 16 2 29 0 InChI=1S/C21H24O8/c1-26-18-10-13(4-7-15(18)22)5-9-20(25)29-12-17(24)21(28-3)14-6-8-16(23)19(11-14)27-2/h4-11,17,21-24H,12H2,1-3H3/b9-5+ IYGJNXKQEYRFJG-WEVVVXLNSA-N COC(c1ccc(c(c1)OC)O)C(COC(=O)/C=C/c1ccc(c(c1)OC)O)O NPC135141 C21H17N3O 327.14 -1.1696 3.33 4.606 4 3 64.17 5 4 25 0 InChI=1S/C21H17N3O/c25-21(10-9-15-13-23-19-7-3-1-5-17(15)19)22-12-11-16-14-24-20-8-4-2-6-18(16)20/h1-14,23-24H,(H,22,25)/b10-9+,12-11- UEIGNTNIVBVSQQ-PVHUKWJHSA-N OC(=N/C=Cc1c[nH]c2c1cccc2)/C=C/c1c[nH]c2c1cccc2 NPC135173 C10H12Br3NO 398.85 2.5637 2.01 3.315 1 1 21.26 9 1 15 0 InChI=1S/C10H12Br3NO/c1-14-4-3-6-7(11)5-8(12)10(15-2)9(6)13/h5,14H,3-4H2,1-2H3 PVBUUBRHBMVTOK-UHFFFAOYSA-N CNCCc1c(Br)cc(c(c1Br)OC)Br NPC135216 C20H29NO5S 395.18 1.2085 2.89 3.83 6 2 113.65 5 3 27 0 InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1 NSHPHXHGRHSMIK-JRIKCGFMSA-N C/C/1=C/C(=O)O[C@@H]2C[C@@H](CC[C@@H](/C=CCC1)C)O[C@@](C2)(O)[C@@H]1CSC(=N1)O NPC135222 C20H18O14 482.07 -4.5368 2.12 -2.172 8 9 243.9 10 4 34 1 InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20-/m1/s1 GEAGRKQCZVLNAU-FYHMHJJZSA-N OC[C@H]1O[C@@H](O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O NPC135224 C25H40O4 404.29 0.4944 3.77 4.294 4 3 69.92 8 5 29 0 InChI=1S/C25H40O4/c1-22(2)15-8-10-24(4)16-7-6-14-13-29-21(28)20(14)25(16,5)19(27)12-17(24)23(15,3)11-9-18(22)26/h6,15-21,26-28H,7-13H2,1-5H3/t15-,16-,17+,18-,19+,20+,21+,23-,24-,25+/m0/s1 FJUOWUVQEVUWDX-MAVWPOPNSA-N O[C@@H]1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O NPC13526 C10H5Br2NO3 344.86 0.7679 1.9 2.334 4 2 66.4 4 2 16 0 InChI=1S/C10H5Br2NO3/c11-5-1-4-7(2-6(5)12)13-8(10(15)16)3-9(4)14/h1-3H,(H,13,14)(H,15,16) WHRFFBWANBDQJV-UHFFFAOYSA-N OC(=O)c1cc(=O)c2c([nH]1)cc(c(c2)Br)Br NPC135277 C21H18O13 478.07 -4.4498 2.34 -0.881 7 8 223.67 12 4 34 1 InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)17(18(13)32-12)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-24,26-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 BVMDSEFJGKQBKJ-ZUGPOPFOSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O NPC135303 C18H12O4 292.07 -0.7095 3 4.284 1 0 48.67 3 4 22 0 InChI=1S/C18H12O4/c1-20-16-10-15-12(7-8-21-15)18-17(16)13(19)9-14(22-18)11-5-3-2-4-6-11/h2-10H,1H3 OETPQDGRJAJHMF-UHFFFAOYSA-N COc1cc2occc2c2c1c(=O)cc(o2)c1ccccc1 NPC135325 C21H22O5 354.15 0.9326 3.22 3.033 0 3 83.06 11 3 26 0 InChI=1S/C21H22O5/c1-11(2)5-7-15-16(23)10-17(24)19(21(15)25-4)20-12(3)14-8-6-13(22)9-18(14)26-20/h5-6,8-10,22-24H,7H2,1-4H3 OEIIVGQLDAYZNT-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc(c1c1oc2c(c1C)ccc(c2)O)O NPC135334 C98H152O51 2144.93 -12.7571 6.63 -2.728 49 27 783.41 69 16 149 3 InChI=1S/C98H152O51/c1-35-54(105)62(113)69(120)82(133-35)130-32-47-58(109)64(115)71(122)87(140-47)147-79-61(112)44(28-99)136-91(81(79)143-53(104)17-13-38-12-15-43(128-11)41(102)26-38)145-77-46(30-101)138-86(74(125)67(77)118)139-49-34-132-84(68(119)60(49)111)146-78-56(107)37(3)135-89(75(78)126)148-80-57(108)42(103)31-129-90(80)142-52-19-20-95(8)50(94(52,6)7)18-21-97(10)51(95)16-14-39-40-27-93(4,5)22-24-98(40,25-23-96(39,97)9)92(127)149-88-72(123)65(116)59(110)48(141-88)33-131-83-73(124)66(117)76(45(29-100)137-83)144-85-70(121)63(114)55(106)36(2)134-85/h12-15,17,26,35-37,40,42,44-52,54-91,99-103,105-126H,16,18-25,27-34H2,1-11H3/b17-13+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50-,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,95-,96+,97+,98-/m0/s1 LYZNTGCVMWIGPU-YWLSKINTSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC135345 C23H24O10 460.14 -2.9775 2.89 1.442 6 4 144.14 12 4 33 0 InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 YLYJXNTZVUEFJZ-DODNOZFWSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC135349 C27H35Br4N3O3 764.94 3.4755 3.33 6.749 4 1 57.53 24 2 37 2 InChI=1S/C27H35Br4N3O3/c1-33(2)11-6-14-37-27-21(28)15-19(16-22(27)29)7-8-25(35)32-10-5-13-36-26-23(30)17-20(18-24(26)31)9-12-34(3)4/h7-8,15-18H,5-6,9-14H2,1-4H3,(H,32,35)/b8-7+ PKWUEPCKAUUBLY-BQYQJAHWSA-N CN(CCCOc1c(Br)cc(cc1Br)/C=C/C(=NCCCOc1c(Br)cc(cc1Br)CCN(C)C)O)C NPC135358 C34H42O20 770.23 -6.6731 3 -1.045 16 11 313.44 23 6 54 2 InChI=1S/C34H42O20/c1-11-20(37)26(43)31(54-33-29(46)24(41)21(38)17(9-35)52-33)34(49-11)48-10-18-22(39)25(42)28(45)32(53-18)50-13-5-3-12(4-6-13)30-27(44)23(40)19-15(36)7-14(47-2)8-16(19)51-30/h3-8,11,17-18,20-22,24-26,28-29,31-39,41-46H,9-10H2,1-2H3/t11-,17+,18+,20-,21+,22+,24-,25-,26+,28+,29+,31+,32+,33-,34+/m0/s1 OQYVLIPKJWHUQF-WXNITPSASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](Oc4ccc(cc4)c4oc5cc(OC)cc(c5c(=O)c4O)O)[C@@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC135369 C58H96O24 1176.63 -3.2829 5.2 3.8 24 14 383.36 42 8 82 3 InChI=1S/C58H96O24/c1-10-12-36(62)74-24-31-40(65)43(68)47(72)51(78-31)81-49-45(70)39(64)30(23-60)77-53(49)80-35-16-18-55(6)33(54(35,4)5)15-20-56(7)34(55)21-28(61)37-27(14-19-57(37,56)8)58(9,17-11-13-26(2)3)82-52-48(73)44(69)41(66)32(79-52)25-75-50-46(71)42(67)38(63)29(22-59)76-50/h10,12-13,27-35,37-53,59-61,63-73H,11,14-25H2,1-9H3/b12-10+/t27-,28+,29+,30+,31+,32+,33-,34+,35-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53-,55-,56+,57+,58-/m0/s1 QOGHAXHWJGZEST-XEUUVMKCSA-N C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)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 NPC135370 C25H28O10 488.17 -2.9298 3.11 1.967 6 4 140.21 13 5 35 0 InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1 RAMYDZNQLYKTGB-MXCHMSEPSA-N OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)cc(o3)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O NPC135391 C21H20O11 448.10 -4.4318 2.56 0.18 7 7 186.37 11 4 32 1 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 OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O NPC135414 C16H26O3 266.19 -2.8747 2.89 5.09 0 2 49.69 13 1 19 1 InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-10-13-11-14(17)12-15(18)16(13)19-2/h11-12,17-18H,3-10H2,1-2H3 ISOKUFVRYFVVQF-UHFFFAOYSA-N CCCCCCCCCc1cc(O)cc(c1OC)O NPC135431 C23H29NO4 383.21 -0.4248 3.44 0.757 5 0 63.68 5 4 28 0 InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1 CKNLFSFBGRRFCB-OETVPYRWSA-N CC(=O)O[C@H]1C[C@@]2(C)CN([C@H]3[C@@]4(C1)[C@@H]2C(=O)C[C@]12[C@H]4C[C@H](C(=O)[C@H]31)C(=C)C2)C NPC135433 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3 CBMXCNPQDUJNHT-UHFFFAOYSA-N Cc1ccc2c(c1)cccc2C NPC135438 C20H38O2 310.29 0.9714 3.44 6.596 2 2 40.46 12 2 22 1 InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15-,16-,17+,19-,20+/m0/s1 MCHQEVJMCLOQAZ-VBYALHQYSA-N OCC[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C NPC135464 C21H26O3 326.19 -0.8686 3.44 6.778 2 2 49.69 12 2 24 1 InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21+/m0/s1 IADMDBFYOJAYAV-QZPPMBFNSA-N CCO[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1 NPC135467 C21H32O2 316.24 1.1583 3.55 6.856 1 1 29.46 9 3 23 1 InChI=1S/C21H32O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5/h8-9,13,16-17,22H,7,10-12H2,1-6H3/t16-,17+,21-/m1/s1 KEZJULFFBNQVPA-LLGFUMIMSA-N CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1c(C(C)C)c(O)cc2)C NPC135488 C10H8N2O2S2 252.00 1.1346 1.9 2.152 0 0 101.52 3 2 16 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 NPC135522 C25H28O5 408.19 2.6062 3.66 3.859 2 2 75.99 13 3 30 0 InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3 JZHBEPYIKRDWBE-UHFFFAOYSA-N OCc1c(OCC=C(C)C)c(C)cc2c1c(=O)c1c(o2)c(CC=C(C)C)ccc1O NPC135524 C20H20O7 372.12 -3.9802 2.89 1.741 3 5 135.29 11 3 27 0 InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 WGPOPPKSQRZUTP-LBPRGKRZSA-N CCCCC[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)O NPC135537 C7H4O7 200.00 -1.5253 1.46 0.356 7 3 121.13 5 1 14 0 InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13) ZEGRKMXCOCRTCS-UHFFFAOYSA-N OC(=O)c1cc(=O)c(c(o1)C(=O)O)O NPC135538 C20H25NO4 343.18 -0.221 3.11 2.55 1 1 51.16 10 3 25 0 InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3 MPYHGNAJOKCMAQ-UHFFFAOYSA-N COc1ccc(cc1O)CC1N(C)CCc2c1cc(OC)c(c2)OC NPC135539 C5H9NO3 131.06 -1.6044 1.57 -0.786 4 3 69.56 3 1 9 0 InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 PMMYEEVYMWASQN-IMJSIDKUSA-N O[C@@H]1CN[C@@H](C1)C(=O)O NPC13554 C30H52O3 460.39 2.413 4.43 8.705 3 3 60.69 15 4 33 1 InChI=1S/C30H52O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-25,31-33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1 ARYNZYKWUXIZOG-AYHBXSNGSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(CCC=C(C)C)O NPC135548 C20H28O5 348.19 -1.5217 3.11 0.727 5 3 94.83 6 4 25 0 InChI=1S/C20H28O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1 STHPHTFJMBGODJ-CQUQCLBPSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC135549 C19H14NO4 320.09 -1.7821 3 2.823 0 0 40.8 0 6 24 0 InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1 IDEMWTMCJLNBDH-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)c2cc3cc4OCOc4cc3c[n+]2CC1 NPC135558 C25H36N6O5S 532.25 1.4203 2.89 2.259 11 3 182.08 13 4 37 1 InChI=1S/C25H36N6O5S/c1-10(2)16-23-26-14(8-35-23)20(32)30-18(12(5)6)25-27-15(9-37-25)21(33)28-17(11(3)4)24-31-19(13(7)36-24)22(34)29-16/h9-14,16-19H,8H2,1-7H3,(H,28,33)(H,29,34)(H,30,32)/t13-,14+,16+,17+,18+,19+/m1/s1 PVKWKGXPRJQDIZ-XZHCTYTHSA-N C[C@H]1OC2=N[C@@H]1C(=N[C@@H](C(C)C)C1=N[C@@H](CO1)C(=N[C@H](c1nc(C(=N[C@H]2C(C)C)O)cs1)C(C)C)O)O NPC135576 C25H36O5 416.26 3.1179 3.66 4.771 5 2 83.83 17 2 30 0 InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3 AVOJMEPPTDIWFH-UHFFFAOYSA-N CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C(O)(C)C)C NPC135599 C21H20O12 464.10 -4.8524 2.45 -0.185 6 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21+/m1/s1 DCYOADKBABEMIQ-FHAIKQJESA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O NPC135601 C19H17N3O 303.14 -0.5403 3.11 3.89 4 1 39.34 1 5 23 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 C15H20N2O 244.16 -1.6689 2.78 0.889 3 0 23.55 0 4 18 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 O=c1cccc2n1C[C@H]1C[C@H]2CN2[C@@H]1CCCC2 NPC135648 C15H26O 222.20 1.6559 3 4.591 1 1 20.23 6 2 16 0 InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1 ICWHTQRTTHCUHW-GZBFAFLISA-N C[C@H]1CCC=C([C@@]21CC[C@H](C2)C(O)(C)C)C NPC135650 C15H24O2 236.18 -0.0127 2.89 3.788 2 2 40.46 9 1 17 0 InChI=1S/C15H24O2/c1-14(5-3-4-10(8-16)9-17)11-6-12-13(7-11)15(12,14)2/h4,11-13,16-17H,3,5-9H2,1-2H3 BPKXTDIRERUUAY-UHFFFAOYSA-N OCC(=CCCC1(C)C2CC3C1(C)C3C2)CO NPC135685 C30H40O5 480.29 1.3105 4.21 2.778 5 3 94.83 10 5 35 0 InChI=1S/C30H40O5/c1-18-7-5-9-21-24(33)13-20(14-27(18,21)3)29(16-31)11-12-30(35,17-32)23-15-28(4)19(2)8-6-10-22(28)26(34)25(23)29/h9-10,13,18-19,31-32,35H,5-8,11-12,14-17H2,1-4H3/t18-,19-,27+,28+,29+,30+/m0/s1 ZXTFCVATBJFEBU-XXAMNUPESA-N OC[C@]1(CC[C@@](C2=C1C(=O)C1=CCC[C@@H]([C@]1(C2)C)C)(O)CO)C1=CC(=O)C2=CCC[C@@H]([C@]2(C1)C)C NPC135698 C14H24O2 224.18 2.507 2.78 4.086 2 0 26.3 12 0 16 0 InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+ ZSBOMYJPSRFZAL-JLHYYAGUSA-N CCCC(=O)OC/C=C(/CCC=C(C)C)C NPC135703 C20H28O2 300.21 3.6944 3.44 4.672 2 0 26.3 5 2 22 0 InChI=1S/C20H28O2/c1-14(2)7-5-10-17-13-22-20(21)19-16(4)9-6-8-15(3)11-12-18(17)19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3/b15-8+,17-10-/t18-,19+/m1/s1 XNRBKWSISMUNFK-GEUXUOHFSA-N CC(=CC/C=C1/COC(=O)[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C)C NPC135730 C15H14O3 242.09 0.5727 2.78 2.798 3 0 43.37 3 3 18 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 CC1COC2=C(C)C(=O)C(=O)c3c2c1ccc3C NPC13575 C21H24O5 356.16 0.2781 3.22 3.538 1 3 86.99 13 2 26 0 InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3 SVTCZHIDEDUTBH-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)CCc1ccc(cc1)O)O)CC=C(C)C NPC135767 C16H14O5 286.08 -1.9489 2.67 1.037 1 4 90.15 4 4 21 0 InChI=1S/C16H14O5/c17-8-1-2-10-13(5-8)21-7-16(20)6-11-9(14(10)16)3-4-12(18)15(11)19/h1-5,14,17-20H,6-7H2/t14-,16-/m1/s1 FVCUEIINJQUMPM-GDBMZVCRSA-N Oc1ccc2c(c1)OC[C@]1([C@@H]2c2ccc(c(c2C1)O)O)O NPC135772 C18H17NO4 311.12 -0.956 2.89 1.406 1 2 59.95 3 5 23 0 InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m0/s1 JIFBCUOVFPCZEW-NSHDSACASA-N COc1ccc2c(c1O)c1c3[C@H](C2)NCCc3cc2c1OCO2 NPC135776 C15H18O4 262.12 0.7251 2.67 0.159 4 1 63.6 3 3 19 0 InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,13,18H,1,4-6H2,2-3H3/t9-,10+,13-,15+/m0/s1 FAESSFVRXUTLPW-FMRSBHEDSA-N CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]([C@@H]2CC1=O)(C)O NPC135777 C20H22O5 342.15 -0.8029 3.11 3.376 1 1 57.15 7 4 25 0 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-17-18(9-14)24-10-23-17)25-19(11)13-4-6-16(22-3)15(21)8-13/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1 NCDUCYPQLGABJF-UAFHBQARSA-N COc1ccc(cc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 NPC135784 C19H14O3 290.09 -0.3856 3.22 3.899 1 2 57.53 4 3 22 0 InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H FYEHYMARPSSOBO-UHFFFAOYSA-N O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1 NPC135799 C27H46N2O 414.36 1.113 4.1 6.815 3 2 35.5 12 5 30 1 InChI=1S/C27H46N2O/c1-17(28-6)22-18(30)15-25(5)20-10-9-19-23(2,3)21(29(7)8)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h11-12,17-22,28,30H,9-10,13-16H2,1-8H3/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1 RFIGBNKPBPAHJJ-ZUDQDPCPSA-N CN[C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C=C[C@@H](C2(C)C)N(C)C)C)C NPC135801 C13H10O6 262.05 -2.5653 2.23 0.883 1 5 118.22 7 2 19 0 InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H XNWPXDGRBWJIES-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O NPC135831 C35H28O20 768.12 -6.9155 3.11 0.432 9 12 340.12 22 6 55 1 InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)32(27(24)46)55-35-29(48)28(47)31(54-34(50)13-6-20(42)26(45)21(43)7-13)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,28-29,31,35-45,47-48H,10H2/t23-,28-,29-,31-,35+/m1/s1 MRUQVWOQCMKJPB-XFZVVQBLSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC135837 C11H14O4 210.09 0.3915 2.23 2.676 2 1 55.76 8 1 15 0 InChI=1S/C11H14O4/c1-4-15-11(13)10-7(2)5-8(14-3)6-9(10)12/h5-6,12H,4H2,1-3H3 PJOOIAZRUIIQMU-UHFFFAOYSA-N CCOC(=O)c1c(C)cc(cc1O)OC NPC135846 C27H30O16 610.15 -6.1787 2.67 -1.357 12 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 LKZDFKLGDGSGEO-UJECXLDQSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC135849 C60H94O29 1278.59 -6.0038 4.87 1.122 29 16 475.03 43 9 89 3 InChI=1S/C60H94O29/c1-54(2)14-16-60(17-15-57(5)25(26(60)18-54)8-9-31-56(4)12-11-33(63)59(7,52(77)78)32(56)10-13-58(31,57)6)53(79)89-50-45(76)46(87-48-43(74)40(71)36(67)27(21-61)83-48)39(70)30(85-50)24-82-51-47(88-49-44(75)41(72)37(68)28(22-62)84-49)42(73)38(69)29(86-51)23-81-35(66)20-55(3,80)19-34(64)65/h8,26-33,36-51,61-63,67-76,80H,9-24H2,1-7H3,(H,64,65)(H,77,78)/t26-,27+,28+,29+,30+,31+,32+,33-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46-,47+,48-,49-,50-,51+,55-,56+,57+,58+,59-,60-/m0/s1 NMZXWJLQTSMVIG-YDKKYBOASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@@H]3O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O[C@H]([C@@H]2O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)C(=O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC135854 C33H46O9 586.31 0.191 4.1 2.015 9 1 141.11 19 4 42 0 InChI=1S/C33H46O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h16-17,20,22-23,28,37H,10-15H2,1-9H3/t16-,17?,20-,22+,23+,28-,31+,32+,33+/m1/s1 KXYWXCIDKNDYTK-RRHNHSKDSA-N COC(=O)C(CC(=O)C[C@H]([C@H]1CC(=O)[C@@]2([C@]1(C)[C@H](OC(=O)C)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C NPC135863 C20H30O5 350.21 3.5248 3.11 2.958 5 2 83.83 18 0 25 1 InChI=1S/C20H30O5/c1-15(11-13-21)7-6-10-18(4)20(24)25-14-12-16(2)8-5-9-17(3)19(22)23/h9-12,21H,5-8,13-14H2,1-4H3,(H,22,23)/b15-11+,16-12+,17-9+,18-10+ QOEZNNVCUUKXPK-KXXJHGMOSA-N OC/C=C(/CC/C=C(/C(=O)OC/C=C(/CC/C=C(/C(=O)O)C)C)C)C NPC135887 C14H13NO3 243.09 -0.9843 2.56 1.805 1 2 54.48 5 3 18 0 InChI=1S/C14H13NO3/c1-17-8-3-4-9-10-6-13(16)14(18-2)7-12(10)15-11(9)5-8/h3-7,15-16H,1-2H3 KGJAJEPCUUXSFQ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)O NPC135924 C9H12 120.09 0.5729 2.45 5.462 0 0 0 3 1 9 1 InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 RWGFKTVRMDUZSP-UHFFFAOYSA-N CC(c1ccccc1)C NPC135950 C16H16N2O4 300.11 0.4641 2.56 1.362 6 1 99.35 8 2 22 0 InChI=1S/C16H16N2O4/c1-4-8(2)16(21)22-7-11-12-10(5-6-18-11)14(19)9(3)13(17)15(12)20/h4-6H,7,17H2,1-3H3/b8-4- OOVHJUXBXNVAER-YWEYNIOJSA-N C/C=C(C(=O)OCc1nccc2c1C(=O)C(=C(C2=O)C)N)/C NPC135951 C27H34O4 422.25 3.6828 3.99 8.86 4 1 55.76 16 2 31 1 InChI=1S/C27H34O4/c1-19(15-17-24-22(4)25(28)26(30-5)27(29)31-24)10-9-11-20(2)18-21(3)14-16-23-12-7-6-8-13-23/h6-8,11-15,28H,9-10,16-18H2,1-5H3/b19-15+,20-11-,21-14+ RVGXYJCOGNMRGK-XAFHVSQGSA-N COc1c(=O)oc(c(c1O)C)C/C=C(/CC/C=C(C/C(=C/Cc1ccccc1)/C)/C)C NPC135961 C11H16O5 228.10 -1.5737 2.12 -0.456 3 3 79.15 10 1 16 0 InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3/t8-,11-/m1/s1 NHELEQGRSPWRNT-LDYMZIIASA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)OC)O)O NPC13599 C40H27NO17S2 857.07 -4.8367 3.66 2.067 9 9 324.64 18 8 60 1 InChI=1S/C40H27NO17S2/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)40(50)24-15-30(48)32(58-60(54,55)56)16-22(24)36(37)35-21-13-28(46)29(47)14-23(21)39(49)34(38(35)41)19-4-8-26(44)31(12-19)57-59(51,52)53/h1-8,11-16,42-48H,9-10H2,(H,51,52,53)(H,54,55,56) QCTUDNOQUMHIJH-UHFFFAOYSA-N Oc1ccc(cc1)CCn1c2=C(c3ccc(c(c3)OS(=O)(=O)O)O)C(=O)c3c(c2c2c1=C(c1ccc(c(c1)O)O)C(=O)c1c2cc(c(c1)O)OS(=O)(=O)O)cc(c(c3)O)O NPC136002 C18H10N2O 271.09 -2.3374 3.11 4.404 2 1 34.28 0 5 21 0 InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1 WYQIPCUPNMRAKP-UHFFFAOYSA-O O=C1c2ccccc2n2c1c1[NH+]=c3c(=c1cc2)cccc3 NPC136014 C5H14NO 104.11 -1.5741 1.79 -0.837 1 1 20.23 6 0 7 0 InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N OCC[N+](C)(C)C NPC13603 C41H47NO20 873.27 -2.1731 3.66 2.151 20 2 286.12 24 6 62 2 InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-35(49)26-12-10-16-53-26)61-36(50)37(6,51)14-13-25-24(11-9-15-42-25)34(48)55-17-38(27,7)62-41/h9-12,15-16,27-33,51-52H,13-14,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37?,38+,39+,40-,41+/m1/s1 BGZMJSHSQVGXTE-MIFXYLFUSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccco3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O NPC136033 C20H30O3 318.22 1.3455 3.33 3.093 3 1 49.83 9 2 23 0 InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17?,18-,19+,20-/m0/s1 ACQYLNJYSCYZAF-JRBVDQLDSA-N O=C/C/1=C/C[C@](C)(CCC(C(=C)C)O)/C=C/C[C@]2([C@H](CC1)O2)C NPC136042 C27H30O17 626.15 -6.639 2.56 -1.462 12 11 285.75 18 5 44 2 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 BNSCASRSSGJHQH-DEFKTLOSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC136095 C18H14O5 310.08 -0.7997 2.89 3.734 2 0 61.83 6 3 23 0 InChI=1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3 GGGJVAAAUYBGSQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C NPC136112 C15H23NO2 249.17 0.0189 2.78 3.272 2 2 41.49 11 1 18 0 InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m1/s1 PAZJSJFMUHDSTF-CQSZACIVSA-N C=CCc1ccccc1OC[C@@H](CNC(C)C)O NPC136114 C14H22O4 254.15 -1.0813 2.56 2.321 4 3 77.76 9 1 18 0 InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1 MPOXQBRZHHNMER-XZQMCIKJSA-N CCC/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](C(=O)[C@H]1CO)O NPC136150 C20H30O2 302.22 2.7125 3.44 3.489 2 1 37.3 6 3 22 0 InChI=1S/C20H30O2/c1-12(2)18-14-8-9-20(5)15(13(3)6-7-17(20)22)10-19(14,4)11-16(18)21/h6,14-15,17,22H,7-11H2,1-5H3/t14-,15+,17-,19-,20-/m1/s1 SEVCXVHBUBTDHK-DQIJQRSUSA-N CC1=CC[C@H]([C@]2([C@H]1C[C@]1(C)CC(=O)C(=C(C)C)[C@H]1CC2)C)O NPC136159 C4H10N2O3 134.07 -2.1728 1.35 -4.108 3 3 98.57 7 0 9 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 N[C@H](C(=O)O)CCON NPC136164 C18H32O3 296.24 -2.0652 3.11 5.929 3 2 57.53 17 0 21 2 InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1 HNICUWMFWZBIFP-IRQZEAMPSA-N CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)O)O NPC136188 C27H46O 386.35 1.5548 4.32 10.518 1 1 20.23 11 4 28 1 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1 HVYWMOMLDIMFJA-FNOPAARDSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C)C NPC136278 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-14-7-6-12-13(21)10-15(27-18(12)20(14)26-5)11-8-16(23-2)19(25-4)17(9-11)24-3/h6-10H,1-5H3 IQXUAKMLDBLFJK-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)c(OC)c(cc2)OC NPC136289 C24H32O6 416.22 0.284 3.44 2.43 6 1 89.9 10 4 30 0 InChI=1S/C24H32O6/c1-12-15-10-24(21(12)28)11-17(29-13(2)25)20-22(4,5)8-7-19(30-14(3)26)23(20,6)18(24)9-16(15)27/h9,15-17,19-20,27H,1,7-8,10-11H2,2-6H3/t15-,16-,17+,19+,20-,23-,24+/m1/s1 XFKVVBCVBXGLMH-JNEANYDJSA-N CC(=O)O[C@H]1C[C@]23C[C@H](C(=C)C2=O)[C@@H](C=C3[C@]2([C@H]1C(C)(C)CC[C@@H]2OC(=O)C)C)O NPC136313 C31H50O4 486.37 2.1581 4.43 8.561 4 2 66.76 12 5 35 1 InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1 OTDUGESKRJHFHR-SUXCAEKLSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)C NPC136319 C16H18O4 274.12 -0.8994 2.78 3.513 0 2 58.92 9 2 20 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 C17H19NO3 285.14 -0.9494 2.89 3.167 2 0 38.77 4 3 21 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 NPC136340 C21H24O5 356.16 2.3356 3.22 3.696 4 0 65.74 7 3 26 0 InChI=1S/C21H24O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h9-10,13,17,19H,1,3,6-8H2,2,4-5H3/t13-,17-,19-/m1/s1 MLOLVPCQYYACCM-OMWUSAIZSA-N COC(=O)c1cc2oc1C[C@@H](CCC1=C[C@H]([C@H]2C(=C)C)OC1=O)C(=C)C NPC136342 C19H24O3 300.17 1.7189 3.22 5.352 1 2 57.53 12 1 22 1 InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+ JXIPKNRBDKQMAN-BLHCBFLLSA-N CCC/C=C/C=C/c1c(O)cc(c(c1C=O)O)CC=C(C)C NPC136349 C11H15N5O3S 297.09 -1.1259 1.68 -0.493 8 3 144.61 7 3 20 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]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N NPC136411 C52H74Cl2O18 1056.43 2.2355 4.98 4.532 16 7 266.66 36 4 72 3 InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1 ZVGNESXIJDCBKN-UUEYKCAUSA-N CO[C@@H]1[C@H](OC/C/2=CC=CC[C@H](O)/C(=C/[C@H](CC)[C@H](/C(=C/C(=C/C[C@H](OC2=O)[C@H](O)C)/C)/C)O[C@@H]2OC(C)(C)[C@H]([C@@H]([C@@H]2O)O)OC(=O)C(C)C)/C)O[C@@H]([C@H]([C@@H]1O)OC(=O)c1c(O)c(Cl)c(c(c1CC)Cl)O)C NPC136424 C24H40O7 440.28 -0.5355 3.33 4.133 7 2 102.29 14 3 31 0 InChI=1S/C24H40O7/c1-13(2)16-8-10-23(6,30-14(3)25)20-17-12-22(5,28)18(27)9-11-24(7,31-15(4)26)21(29-17)19(16)20/h13,16-21,27-28H,8-12H2,1-7H3/t16-,17-,18+,19-,20-,21-,22+,23-,24-/m1/s1 KHUQOYYLDDDPIZ-WBTRQGOWSA-N CC(=O)O[C@]1(C)CC[C@H](O)[C@@](C[C@H]2O[C@@H]1[C@@H]1[C@H](CC[C@@]([C@H]21)(C)OC(=O)C)C(C)C)(C)O NPC136441 C11H10Br2N4O2 387.92 -0.0294 1.79 2.185 6 2 69.86 3 4 19 0 InChI=1S/C11H10Br2N4O2/c12-5-4-6-8(18)16-3-1-2-11(16)9(14-10(19)15-11)17(6)7(5)13/h4,9H,1-3H2,(H2,14,15,19)/t9-,11+/m0/s1 QRIRJBWPCUYVPR-GXSJLCMTSA-N OC1=N[C@@H]2[C@@]3(N1)CCCN3C(=O)c1n2c(Br)c(c1)Br NPC136453 C42H51N3O9 741.36 -3.3363 4.76 11.076 12 0 139.83 15 4 54 2 InChI=1S/C42H51N3O9/c1-7-34-37(46)43(4)32(26-29-21-15-11-16-22-29)41(50)53-36(9-3)39(48)45(6)33(27-30-23-17-12-18-24-30)42(51)54-35(8-2)38(47)44(5)31(40(49)52-34)25-28-19-13-10-14-20-28/h10-24,31-36H,7-9,25-27H2,1-6H3/t31-,32-,33-,34+,35+,36+/m0/s1 FQKAHLJHUHFLAB-FRMKCVIWSA-N CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CC)C)Cc1ccccc1 NPC136473 C13H18O3 222.13 0.8547 2.56 0.476 3 1 54.37 7 1 16 0 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 JJRYPZMXNLLZFH-URWSZGRFSA-N CC(=O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C NPC136476 C4H9NO2S 135.04 -0.9122 1.46 -2.217 3 2 102.12 6 0 8 0 InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) FFFHZYDWPBMWHY-UHFFFAOYSA-N NC(C(=O)O)CCS NPC136508 C20H23NO4 341.16 -0.221 3.11 1.718 1 1 51.16 8 4 25 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 COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3N(CC2)C)O NPC136543 C8H9BrO6S 311.93 -0.2737 1.46 -0.226 4 3 112.44 8 1 16 0 InChI=1S/C8H9BrO6S/c9-6-3-5(4-7(10)8(6)11)1-2-15-16(12,13)14/h3-4,10-11H,1-2H2,(H,12,13,14) NJZLDKOLESGYPU-UHFFFAOYSA-N Oc1cc(CCOS(=O)(=O)O)cc(c1O)Br NPC136548 C21H28O3 328.20 0.4249 3.44 2.324 3 1 54.37 5 4 24 0 InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,12,15-18,22H,6-9,11H2,1-3H3/t12-,15+,16-,17+,18+,20+,21-/m1/s1 AXIMAQIOARWDAI-LYJJHTRHSA-N O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C NPC136573 C30H37NO8 539.25 -0.9043 3.77 2.295 9 4 142.39 16 5 39 0 InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1 CUWDQBAYWDKQOB-WUTJDDJVSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H]([C@@H]1O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C NPC136588 C15H10O4 254.06 -1.4366 2.67 1.669 3 2 74.6 3 3 19 0 InChI=1S/C15H10O4/c16-7-8-5-11-13(12(17)6-8)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 UZLMVCOKWZNITE-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1 NPC136608 C33H40O10 596.26 1.6926 3.99 5.654 10 1 134.66 19 3 43 2 InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27-,28-,29+,30+,31+,33+/m1/s1 BQOJFPTWLOFINV-MHGZBKNESA-N CC(=O)O[C@@H]1OC=C([C@@H]2[C@@H]1C(=C)[C@H](O)[C@@H](/C=C(/CC2)C)OC(=O)c1ccccc1)[C@@H]([C@@H](C=C(C)C)OC(=O)C)OC(=O)C NPC136641 C20H20O5 340.13 -0.3129 3.11 1.635 2 2 79.9 6 4 25 0 InChI=1S/C20H20O5/c1-10-8-14(22)15-12(17(10)23)9-24-19(15)16-13(21)5-4-11-6-7-20(2,3)25-18(11)16/h4-7,9-10,17,21,23H,8H2,1-3H3/t10-,17+/m0/s1 SRUGXOLNOMJETJ-DYZYQPBXSA-N C[C@H]1CC(=O)c2c([C@@H]1O)coc2c1c(O)ccc2c1OC(C)(C)C=C2 NPC136649 C21H22O6 370.14 -1.894 3.11 3.241 4 2 85.22 10 3 27 0 InChI=1S/C21H22O6/c1-25-15-8-4-13(5-9-15)18-17(27-3)12-21(24,20(23)19(18)22)14-6-10-16(26-2)11-7-14/h4-11,20,23-24H,12H2,1-3H3/t20-,21-/m0/s1 GZSCQNISHIIIPB-SFTDATJTSA-N COc1ccc(cc1)C1=C(OC)C[C@]([C@H](C1=O)O)(O)c1ccc(cc1)OC NPC136674 C23H26O6 398.17 0.5304 3.33 2.657 2 4 107.22 13 3 29 0 InChI=1S/C23H26O6/c1-12(2)5-7-14-16(25)11-17-19(20(14)26)21(27)18-13(9-10-23(3,4)28)6-8-15(24)22(18)29-17/h5-6,8,11,24-26,28H,7,9-10H2,1-4H3 ZPJQIAIELUCBCV-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1CCC(O)(C)C)C NPC136699 C15H22O9 346.13 -3.5817 2.12 -2.39 9 6 149.07 10 3 24 1 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 NPC136750 C22H26O6 386.17 -0.4462 3.22 3.451 1 0 55.38 10 4 28 0 InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13+,20-,21+/m0/s1 YCVPIUIGBBJALE-WVGOSAFVSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 NPC136757 C22H24O9 432.14 -1.6382 2.89 1.372 3 2 112.91 12 4 31 0 InChI=1S/C22H24O9/c1-26-14-7-12(8-15(27-2)20(14)24)19(23)18-13(9-29-22(18)25)4-11-5-16(28-3)21-17(6-11)30-10-31-21/h5-8,13,18-19,23-24H,4,9-10H2,1-3H3/t13-,18-,19+/m0/s1 JUFCGVIVUSQKEM-FASAQXTFSA-N COc1cc(cc(c1O)OC)[C@H]([C@H]1C(=O)OC[C@@H]1Cc1cc(OC)c2c(c1)OCO2)O NPC136761 C27H30O16 610.15 -5.8347 2.67 -0.73 12 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c28-7-14-17(32)20(35)23(38)26(41-14)43-25-21(36)18(33)15(8-29)42-27(25)39-11-3-1-9(2-4-11)24-22(37)19(34)16-12(31)5-10(30)6-13(16)40-24/h1-6,14-15,17-18,20-21,23,25-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,23-,25-,26+,27-/m1/s1 LKCFMVKTPNASKS-KWERPHBTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC136768 C70H114O35 1514.71 -9.0665 5.31 -2.309 35 20 550.89 47 12 105 3 InChI=1S/C70H114O35/c1-25-37(74)43(80)48(85)59(95-25)102-53-30(21-72)98-57(51(88)46(53)83)93-23-31-41(78)45(82)50(87)61(99-31)105-64(91)70-18-16-65(3,4)56(90)36(70)27-10-11-34-67(7)14-13-35(66(5,6)33(67)12-15-69(34,9)68(27,8)17-19-70)101-63-55(42(79)32(24-94-63)100-60-49(86)44(81)40(77)29(20-71)97-60)104-62-52(89)54(38(75)26(2)96-62)103-58-47(84)39(76)28(73)22-92-58/h10,25-26,28-63,71-90H,11-24H2,1-9H3/t25-,26-,28+,29+,30+,31+,32-,33-,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1 FRALZQPZQJMQEK-MKSLBANYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC([C@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(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 NPC136781 C15H20O4 264.14 -0.2284 2.67 1.173 4 1 59.06 3 4 19 0 InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1 OAWNDSFRANSMHG-PDIQHLCYSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@]2(C)O[C@@H]2C[C@@H]1O)C NPC136797 C63H84N10O12 1172.63 -5.9329 5.97 9.364 21 8 317.24 24 8 85 4 InChI=1S/C63H84N10O12/c1-37(2)32-44-54(76)66-46(33-38(3)4)60(82)70-28-12-20-49(70)57(79)67-47(35-41-18-10-7-11-19-41)61(83)71-29-13-21-50(71)58(80)68-48(36-42-24-26-43(75)27-25-42)62(84)72-30-14-23-52(72)59(81)69-53(39(5)74)63(85)73-31-15-22-51(73)56(78)65-45(55(77)64-44)34-40-16-8-6-9-17-40/h6-11,16-19,24-27,37-39,44-53,74-75H,12-15,20-23,28-36H2,1-5H3,(H,64,77)(H,65,78)(H,66,76)(H,67,79)(H,68,80)(H,69,81)/t39-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1 NFZPQFVRYHBICX-BAVUVXMLSA-N Oc1ccc(cc1)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@@H](N=C([C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C([C@H]3N(C1=O)CCC3)O)[C@H](O)C)CCC2)O)Cc1ccccc1)O)CC(C)C NPC136801 C30H50O6 506.36 -0.0739 4.1 2.57 6 5 118.22 18 4 36 0 InChI=1S/C30H50O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-23,25,31-33,35-36H,8-16H2,1-7H3/t17-,18+,21+,22-,23+,25-,28+,29-,30-/m0/s1 MNTGMRBOSQJGGX-ULBHAVAUSA-N OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)C(=O)CC1=C2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)CC[C@H](C(O)(C)C)O NPC136810 C20H28O2 300.21 0.9014 3.44 7.946 2 1 37.3 7 3 22 1 InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20+/m1/s1 NFWKVWVWBFBAOV-RLLQIKCJSA-N OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NPC136813 C15H26O2 238.19 0.3943 2.89 2.908 2 2 40.46 7 2 17 0 InChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3/t12-,13-,15-/m1/s1 QNYUIPNTIJJURA-UMVBOHGHSA-N OCC1=CC[C@H]2[C@@](CC1)(C)CC[C@H]2C(O)(C)C NPC136816 C36H62O10 654.43 -0.6753 4.32 3.631 10 8 180.3 23 5 46 1 InChI=1S/C36H62O10/c1-18(9-10-25(40)33(4,5)44)19-11-14-35(7)26(19)20(38)15-23-34(6)13-12-24(39)32(2,3)30(34)21(16-36(23,35)8)45-31-29(43)28(42)27(41)22(17-37)46-31/h9,19-31,37-44H,10-17H2,1-8H3/b18-9+/t19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1 LUAGNOHUTIDEJE-GCWDLXLYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/C[C@@H](C(O)(C)C)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC136840 C16H12O5 284.07 -1.8161 2.67 2.77 2 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-16-14(19)12-7-6-11(18)8-13(12)21-15(16)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 BKGQDASNGPWTDI-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2)O)c1ccc(cc1)O NPC136860 C21H25NO4 355.18 0.0968 3.22 2.548 1 0 40.16 8 4 26 0 InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1 YOAUKNYXWBTMMF-KRWDZBQOSA-N COc1cc2C[C@@H]3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC NPC136877 C41H66O13 766.45 -1.944 4.54 5.518 13 8 215.83 21 7 54 3 InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 KAYMPWXMHIUNGC-XFZWHKAKSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC136878 C16H16O7 320.09 -2.1313 2.45 -0.4 6 4 124.29 7 3 23 0 InChI=1S/C16H16O7/c1-16(22)5-8-6(13(19)15(16)21)3-7-9(17)4-10(23-2)14(20)11(7)12(8)18/h3-4,13,15,18-19,21-22H,5H2,1-2H3/t13-,15+,16-/m0/s1 NRHMPEJAWNKHLC-IMJJTQAJSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2)[C@H](O)[C@H]([C@@](C1)(C)O)O NPC136879 C15H22O4 266.15 -0.0131 2.67 0.437 4 2 66.76 8 2 19 0 InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14-/m0/s1 ASZIGQFYGXSPCO-RHBIEUIISA-N OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@H]1O)C(=C)C(=O)O2)C NPC136922 C42H54O10 718.37 1.2314 4.98 7.345 10 5 178.66 23 5 52 1 InChI=1S/C42H54O10/c1-19(2)26-10-12-41(8,32(18-43)52-23(7)44)35(26)28-14-24(15-30(46)37(48)21(28)5)29(45)16-25-17-31(47)38(49)22(6)33-34(25)39(50)40(51)42(9)13-11-27(20(3)4)36(33)42/h14-20,26-27,32,35-36,39-40,45,50-51H,10-13H2,1-9H3,(H,46,48)(H,47,49)/b29-16-/t26-,27-,32+,35-,36-,39-,40+,41+,42-/m1/s1 FLYKZSCSEAHSJD-WUQBFVGZSA-N O=C[C@@H]([C@]1(C)CC[C@@H]([C@@H]1c1cc(cc(c(=O)c1C)O)/C(=C/c1cc(O)c(=O)c(c2c1[C@@H](O)[C@H](O)[C@]1([C@@H]2[C@H](CC1)C(C)C)C)C)/O)C(C)C)OC(=O)C NPC136924 C25H27N5O6 493.20 -0.565 3 2.66 7 2 131 15 4 36 0 InChI=1S/C25H27N5O6/c1-29-18(11-15-12-19(35-4)21(31)20(13-15)36-5)17(10-14-6-8-16(34-3)9-7-14)26-24(29)27-22-23(32)30(2)25(33)28-22/h6-9,12-13,31H,10-11H2,1-5H3,(H,26,27,28,33) ADZJHBDSFDCAED-UHFFFAOYSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1cc(OC)c(c(c1)OC)O)C)N=C1N=C(N(C1=O)C)O NPC136948 C29H44O4 456.32 1.2163 4.21 5.643 4 2 74.6 13 4 33 1 InChI=1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h17,19,22-25,33H,2,6-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1 FQQBBMUNHBMJPB-QEYQUZSWSA-N CC[C@](C(=C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)O)C)O NPC136951 C16H19NO6S 353.09 -1.2764 2.34 2.67 6 2 129.67 10 2 24 0 InChI=1S/C16H19NO6S/c1-9-13(19)14(20)15(22-10(2)18)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1 NHFOSXIOFJJQTP-FSDJSFAOSA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O NPC136957 C22H23Br3N10O2 695.96 -2.0133 2.23 3.813 12 10 185.6 12 5 37 2 InChI=1S/C22H23Br3N10O2/c23-9-2-13(28-5-9)19(36)29-4-8-1-12-17(35-22(27)33-12)16(15-7-31-21(26)34-15)10(8)6-30-20(37)14-3-11(24)18(25)32-14/h2-3,5,7-8,10,16,28,32H,1,4,6H2,(H,29,36)(H,30,37)(H3,26,31,34)(H3,27,33,35)/t8-,10-,16+/m1/s1 ZPPBXYMLLGMARQ-FUXNSRLFSA-N N=c1[nH]cc([nH]1)[C@@H]1[C@H](CNC(=O)c2[nH]c(c(c2)Br)Br)[C@@H](CNC(=O)c2[nH]cc(c2)Br)Cc2c1[nH]c(=N)[nH]2 NPC13696 C9H9NO5 211.05 -1.8469 1.79 -1.715 5 4 120.85 7 1 15 0 InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-6(11)5(3-4)8(12)13/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1 CHZBCZTXSTWCIG-ZETCQYMHSA-N N[C@@H](c1ccc(c(c1)C(=O)O)O)C(=O)O NPC136962 C15H16O5 276.10 -0.1671 2.56 2.807 5 1 72.83 7 2 20 0 InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1 ZBNYDADZMLZTAX-YUELXQCFSA-N CC(=O)O[C@H]([C@@H](c1ccccc1)O)[C@H]1CC=CC(=O)O1 NPC136994 C17H16O5 300.10 -1.276 2.78 1.776 5 1 72.83 2 4 22 0 InChI=1S/C17H16O5/c18-11-7-13(9-4-2-1-3-5-9)21-14-8-12(19)17-10(16(11)14)6-15(20)22-17/h1-5,10,12-13,17,19H,6-8H2/t10-,12-,13-,17-/m0/s1 LCYOEQRSFIXYFW-PYERRIOISA-N O=C1O[C@H]2[C@@H](C1)C1=C(C[C@@H]2O)O[C@@H](CC1=O)c1ccccc1 NPC136996 C10H22 142.17 -2.2014 2.56 6.03 0 0 0 9 0 10 1 InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 DIOQZVSQGTUSAI-UHFFFAOYSA-N CCCCCCCCCC NPC137004 C45H78O19 922.51 -5.6438 4.32 1.237 19 13 318.37 32 7 64 3 InChI=1S/C45H78O19/c1-17(2)40(64-42-38(57)34(53)31(50)19(4)60-42)27(49)11-18(3)30-26(48)14-23-21-13-25(47)24-12-20(7-9-44(24,5)22(21)8-10-45(23,30)6)61-43-39(58)36(55)33(52)29(63-43)16-59-41-37(56)35(54)32(51)28(15-46)62-41/h17-43,46-58H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,45+/m1/s1 JSIAZKJRGUBWPC-RRGAOSSJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)[C@H](O)C[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@@H]([C@@H]4[C@@H](C[C@H]([C@H](C(C)C)O[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)O)O)O)C)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC137009 C13H14O3 218.09 0.2976 2.56 1.726 1 1 46.53 5 2 16 0 InChI=1S/C13H14O3/c1-7(2)12-6-10-11(16-12)5-4-9(8(3)14)13(10)15/h4-5,12,15H,1,6H2,2-3H3/t12-/m1/s1 NGFZSKZFASBMBR-GFCCVEGCSA-N CC(=C)[C@@H]1Oc2c(C1)c(O)c(cc2)C(=O)C NPC137033 C21H34O5 366.24 1.3219 3.22 2.583 5 3 86.99 10 1 26 0 InChI=1S/C21H34O5/c1-14-7-6-8-15(2)18(22)13-17(16(3)20(24)26-5)11-12-21(4,25)19(23)10-9-14/h7-8,17-19,22-23,25H,3,6,9-13H2,1-2,4-5H3/b14-7+,15-8+/t17-,18+,19+,21-/m1/s1 NULPWFRFJXKLME-BJLPOFMISA-N COC(=O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(=C/C/C=C(/[C@H](C1)O)C)/C NPC137050 C3H6O2 74.04 0.0211 1.57 0.241 2 0 26.3 3 0 5 0 InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 KXKVLQRXCPHEJC-UHFFFAOYSA-N COC(=O)C NPC137062 C17H14O6 314.08 -1.5278 2.67 1.642 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 ROCUOVBWAWAQFD-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)O NPC137096 C9H13NO2 167.09 -1.2775 2.12 0.464 2 3 52.49 6 1 12 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 NPC13710 C29H38O13 594.23 -0.5001 3.22 0.281 13 4 195.35 18 4 42 1 InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1 UUDZDKPKXAEKLA-YHLOYHKPSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/[C@@]2(C)OC(=O)[C@]34[C@@]([C@H]2CC3)(CCC(=CC4)C(=O)OC)OC(=O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O NPC137100 C28H20O6 452.13 -1.9878 3.88 5.462 0 5 114.29 9 5 34 1 InChI=1S/C28H20O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,29-33H/b2-1+ PKURHFYJMWBEEX-OWOJBTEDSA-N Oc1ccc(cc1)/C=C/c1cc(O)c2c(c1)oc(c2c1cc(O)cc(c1)O)c1ccc(cc1)O NPC137104 C24H32O8 448.21 -1.4751 3.22 1.415 8 2 119.36 10 3 32 0 InChI=1S/C24H32O8/c1-12-15-5-6-16-22-11-31-24(29,23(16,9-15)19(12)27)20(28)18(22)21(4,10-30-13(2)25)8-7-17(22)32-14(3)26/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21+,22-,23+,24-/m1/s1 IYWHJYKWKCMAGI-LTDHTRFUSA-N CC(=O)O[C@H]1CC[C@@]([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)COC(=O)C NPC137117 C8H8Br2O3 309.88 0.6639 1.79 1.505 1 3 60.69 7 1 13 0 InChI=1S/C8H8Br2O3/c9-6-4(1-2-11)3-5(12)8(13)7(6)10/h3,11-13H,1-2H2 HVSZPOZWYPXFAP-UHFFFAOYSA-N OCCc1cc(O)c(c(c1Br)Br)O NPC137125 C19H16O6 340.09 -1.6769 2.89 2.095 1 3 96.22 9 3 25 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 O=Cc1cc2cc(OC)c(cc2c(c1O)c1ccc(c(c1)OC)O)O NPC13713 C16H18O6 306.11 -0.6343 2.56 0.23 6 1 85.36 3 5 22 0 InChI=1S/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9-,10+,11+,13+,14+,15-,16-/m0/s1 GEOBAHFMJINOOY-OQMNTFJPSA-N O=C1O[C@@H](O)[C@@]23C(=C1)[C@@]1(C)CCC[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C NPC13715 C19H14O6 338.08 -1.6617 2.89 0.218 4 3 111.9 4 4 25 0 InChI=1S/C19H14O6/c1-19(25)6-8-5-11(21)15-16(13(8)12(22)7-19)17(23)9-3-2-4-10(20)14(9)18(15)24/h2-5,20-21,25H,6-7H2,1H3/t19-/m1/s1 JJOLHRYZQSDLSA-LJQANCHMSA-N Oc1cc2C[C@@](C)(O)CC(=O)c2c2c1C(=O)c1c(C2=O)cccc1O NPC137163 C27H40O4 428.29 3.5427 3.99 4.693 4 2 74.6 20 1 31 1 InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t26-/m0/s1 BIWLGTXOHXWEFP-WJJHDEEPSA-N C/C(=CCC/C(=C/CC1=CC(=O)C(=CC1=O)C)/C)/CC/C=C(/CC[C@@H](C(O)(C)C)O)C NPC137172 C18H21NO3 299.15 -0.3434 3 3.581 2 0 38.77 6 3 22 0 InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1+,8-4+ IODPUHWFWZSHCM-AIWOWGKTSA-N O=C(N1CCCC1)/C=C/C=C/CCc1ccc2c(c1)OCO2 NPC137232 C23H16O6 388.09 -2.5939 3.33 1.584 2 4 107.22 4 6 29 0 InChI=1S/C23H16O6/c24-10-5-6-11-12(7-10)22-21-20-18(11)14(25)8-15(26)19(20)16(27)9-23(21,28)13-3-1-2-4-17(13)29-22/h1-8,21-22,24-26,28H,9H2/t21-,22-,23-/m0/s1 CJDAIJHZTKDLTJ-VABKMULXSA-N Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@]3([C@H]1c1c2c(O)cc(c1C(=O)C3)O)O NPC137253 C26H38O8 478.26 0.699 3.44 3.19 8 0 103.96 14 4 34 0 InChI=1S/C26H38O8/c1-14-8-9-20-24(5,34-20)12-19(31-15(2)27)23-18(25(6)13-30-25)11-22(33-17(4)29)26(23,7)21(10-14)32-16(3)28/h10,18-23H,8-9,11-13H2,1-7H3/b14-10+/t18-,19+,20+,21-,22+,23-,24+,25+,26+/m1/s1 AAMUOSUEGYBPIJ-GJRXFZLUSA-N CC(=O)O[C@H]1C[C@]2(C)O[C@H]2CC/C(=C/[C@H]([C@@]2([C@@H]1[C@@H](C[C@@H]2OC(=O)C)[C@@]1(C)OC1)C)OC(=O)C)/C NPC137262 C25H24O5 404.16 0.4517 3.66 5.64 2 1 64.99 6 5 30 1 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]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C NPC137264 C17H14O4 282.09 -1.1062 2.89 3.091 1 2 66.76 5 3 21 0 InChI=1S/C17H14O4/c18-13-5-2-1-4-11(13)8-9-12-10-15(20)17-14(19)6-3-7-16(17)21-12/h1-7,10,18-19H,8-9H2 VJJIYNCAKZLESG-UHFFFAOYSA-N Oc1ccccc1CCc1cc(=O)c2c(o1)cccc2O NPC137286 C46H78O8 758.57 -9.1483 5.64 15.437 8 2 127.2 41 2 54 2 InChI=1S/C46H78O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-37(43(48)49)41-42(47)39(44(50)53-3)38(46(41,52)40(36)45(51)54-4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,37,40-41,52H,5-34H2,1-4H3,(H,48,49)/t37-,40+,41-,46+/m0/s1 PYHKPJITSOKKCV-JIRYMXQZSA-N CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)O)[C@@H]2[C@@]([C@H]1C(=O)OC)(O)C(=C(C2=O)C(=O)OC)CCCCCCCCCCCCCCCC NPC137294 C22H30O3 342.22 2.9982 3.55 4.655 1 2 49.69 13 2 25 0 InChI=1S/C22H30O3/c1-16(8-6-11-21(3,4)24)9-7-12-22(5)13-10-18-19(23)14-17(2)15-20(18)25-22/h6,9-11,13-15,23-24H,7-8,12H2,1-5H3/b11-6-,16-9+/t22-/m1/s1 HNSJSAWPTOJTEL-MOAHZESKSA-N C/C(=CCC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/C/C=CC(O)(C)C NPC137295 C15H18O5 278.12 -0.6585 2.56 -0.075 4 2 79.9 5 3 20 0 InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12+,13-,15+/m0/s1 XWGNIHFUPLLNBR-QMPIGLIWSA-N O=C1O[C@@H](c2cocc2)[C@]2(C(=C(C)[C@H](CC2)O)[C@H]1O)C NPC137296 C17H18O6 318.11 1.4071 2.67 2.012 4 2 93.06 10 2 23 0 InChI=1S/C17H18O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4-5,7,20H,6,8H2,1-3H3,(H,18,19)/b7-5+,9-4+ CDBFUCVJNKRICB-PGWPIGLESA-N COc1c(C/C=C(/C=C/C(=O)O)C)c(O)c2c(c1C)COC2=O NPC137301 C23H24O9 444.14 -0.5739 3 1.884 7 3 139.59 13 3 32 0 InChI=1S/C23H24O9/c1-12-7-15(25)10-18(26)20(12)22(28)32-19-9-14-8-16(5-4-6-30-13(2)24)31-11-17(14)21(27)23(19,3)29/h4-5,7-8,10,19,25-26,29H,6,9,11H2,1-3H3/b5-4+/t19-,23-/m1/s1 ZDAMBVJOZXCGPS-PYDVXLROSA-N CC(=O)OC/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)c1c(C)cc(cc1O)O)(C)O NPC137306 C32H52O3 484.39 2.6244 4.65 10.412 3 1 46.53 12 5 35 1 InChI=1S/C32H52O3/c1-20(33)35-25-12-13-30(7)24-11-10-21-22-18-27(2,3)14-15-29(22,6)16-17-31(21,8)32(24,9)19-23(34)26(30)28(25,4)5/h10,22-26,34H,11-19H2,1-9H3/t22-,23+,24+,25-,26-,29+,30+,31+,32+/m0/s1 KHNOTTSLMUNERG-FNTGSRHESA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C NPC137315 C15H14O3 242.09 0.5257 2.78 3.051 3 0 43.37 2 3 18 0 InChI=1S/C15H14O3/c1-15(2)7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-8-15/h3-6H,7-8H2,1-2H3 ULXYWPKYMYLJBG-UHFFFAOYSA-N O=C1C2=C(OCC(C2)(C)C)C(=O)c2c1cccc2 NPC137327 C9H16N2O3 200.12 -0.0976 1.9 0.488 5 3 85.41 8 1 14 0 InChI=1S/C9H16N2O3/c1-5(2)3-6-8(13)11-7(4-12)9(14)10-6/h5-7,12H,3-4H2,1-2H3,(H,10,14)(H,11,13)/t6-,7-/m0/s1 ANLAGVXTPHOKLD-BQBZGAKWSA-N OC[C@@H]1N=C(O)[C@@H](N=C1O)CC(C)C NPC137345 C30H52O8 540.37 0.1376 3.88 3.124 8 4 117.84 23 3 38 1 InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27+,28+,29+,30+/m1/s1 QLFRXAKUUDRERJ-BOWISWASSA-N OOC(/C=C/C[C@@]([C@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H](O1)[C@]1(C)CC[C@@H](O1)[C@](C/C=C/C(O)(C)C)(O)C)(O)C)(C)C NPC137352 C28H36O8 500.24 1.4737 3.66 3.598 2 1 92.68 18 3 36 0 InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1 ZSAUXCVJDYCLRS-XSIRQHFTSA-N C/C=C(C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)/C NPC137353 C18H14N2O4 322.10 -0.8999 2.78 1.32 4 0 68.73 5 4 24 0 InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)12-8-9(23-2)4-5-10(12)17(15)24-3/h4-8H,1-3H3 VBXQWWHNFRKNSR-UHFFFAOYSA-N COc1c2ccc(cc2c2c3c1n(C)c(=O)c(=O)c3ccn2)OC NPC137368 C18H30O10 406.18 -1.2881 2.34 -1.184 10 5 155.14 17 2 28 0 InChI=1S/C18H30O10/c1-4-25-11(12-16(28-17(12)24)9(20)5-8(2)3)7-26-18-15(23)14(22)13(21)10(6-19)27-18/h5,9-16,18-23H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13-,14+,15-,16-,18-/m1/s1 OYRNAQRKPVOICQ-JKNURMDQSA-N CCO[C@H]([C@@H]1C(=O)O[C@@H]1[C@@H](C=C(C)C)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC137396 C8H8O4 168.04 -0.7136 1.9 1.113 4 2 74.6 4 1 12 0 InChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3 WJSQCAWGGRFZJK-UHFFFAOYSA-N CCC1=C(O)C(=O)C=C(C1=O)O NPC137414 C48H76O19 956.50 -4.1494 4.65 2.409 19 11 312.05 28 8 67 3 InChI=1S/C48H76O19/c1-20(2)22-8-13-48(15-14-46(6)23(29(22)48)16-24(51)39-44(4)11-10-28(52)45(5,19-50)27(44)9-12-47(39,46)7)43(61)67-42-36(59)33(56)31(54)26(65-42)18-62-40-37(60)34(57)38(25(17-49)64-40)66-41-35(58)32(55)30(53)21(3)63-41/h19,21-42,49,51-60H,1,8-18H2,2-7H3/t21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41+,42-,44-,45-,46+,47+,48-/m0/s1 YDUPASYHRRYIHO-XFMZTBRPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3[C@@H](C4)O)(C)CC[C@H]([C@@]5(C)C=O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC137415 C19H32O2 292.24 -3.9749 3.33 8.021 0 2 40.46 15 1 21 2 InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3 UXOGOSLLGMYCNL-UHFFFAOYSA-N CCCCCCCCCCCCCc1cc(O)cc(c1)O NPC137416 C29H40O5 468.29 1.2102 4.1 8.472 4 2 83.83 15 3 34 1 InChI=1S/C29H40O5/c1-20(18-26(31)32)6-13-24-21(2)7-14-25-28(3,16-5-17-29(24,25)4)19-34-27(33)15-10-22-8-11-23(30)12-9-22/h8-12,15,20,24-25,30H,2,5-7,13-14,16-19H2,1,3-4H3,(H,31,32)/b15-10+/t20-,24+,25+,28+,29-/m0/s1 YCHBREPSJXLSOJ-HAFCEMPDSA-N C[C@H](CC(=O)O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)COC(=O)/C=C/c1ccc(cc1)O NPC137419 C6H6O6 174.02 -0.5191 1.46 -1.034 6 3 111.9 7 0 12 0 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ GTZCVFVGUGFEME-HNQUOIGGSA-N OC(=O)C/C(=CC(=O)O)/C(=O)O NPC137427 C21H26O6 374.17 -1.8923 3.11 1.983 2 3 96.22 15 2 27 0 InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 RSAHICAPUYTWHW-UHFFFAOYSA-N COc1cc(CCC(CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O NPC13743 C31H40O9 556.27 1.3689 3.88 3.078 9 0 109.89 8 5 40 0 InChI=1S/C31H40O9/c1-19-10-12-30-17-36-28(34)15-20(2)11-13-35-23(21(3)38-22(4)32)8-6-7-9-27(33)40-24-16-26(39-25(30)14-19)31(18-37-31)29(24,30)5/h6-9,14-15,21,23-26H,10-13,16-18H2,1-5H3/b8-6+,9-7-,20-15+/t21-,23-,24-,25-,26-,29-,30-,31+/m1/s1 UMMRHXXIVGSHOW-JOAVBITDSA-N CC(=O)O[C@@H]([C@H]1/C=C/C=CC(=O)O[C@@H]2C[C@@H]3[C@@]4([C@@]2(C)[C@@]2(COC(=O)/C=C(/CCO1)C)CCC(=C[C@H]2O3)C)OC4)C NPC137430 C24H34O7 434.23 0.2407 3.33 1.102 7 2 110.13 12 3 31 0 InChI=1S/C24H34O7/c1-11-16(27)8-9-24(7)18(11)20(29)15-10-17(28)12(2)19(23(15,5)6)21(30-13(3)25)22(24)31-14(4)26/h15-16,18,20-22,27,29H,1,8-10H2,2-7H3/t15-,16-,18-,20+,21+,22-,24+/m0/s1 WABUTQVFTQIDOH-YCPIXCPXSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)C(=O)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)O NPC137437 C37H47Cl2N7O12 851.27 -0.9274 3.22 1.321 19 7 276.07 20 6 58 2 InChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21+,25+,26-,27+,34-,37+/m0/s1 IURQCOHKGOZHQD-QLXFUGDFSA-N COC[C@@H]1N=C(O)[C@@H]2CCC=NN2C(=O)[C@@H](OC(=O)[C@H](N=C([C@H]2N(C(=O)[C@H](N=C1O)[C@@H](CC(=O)O)O)[C@@H]1Nc3c([C@@]1(C2)O)ccc(c3Cl)Cl)O)C1(C)CC1)C(C)(C)C NPC13745 C17H26O11 406.15 -3.7809 2.12 -2.527 8 7 178.53 17 2 28 1 InChI=1S/C17H26O11/c1-25-9-3-7(12(21)8(20)5-18)4-10(26-2)16(9)28-17-15(24)14(23)13(22)11(6-19)27-17/h3-4,8,11-15,17-24H,5-6H2,1-2H3/t8-,11+,12-,13+,14-,15+,17-/m0/s1 VIKGCVPVRTWXMM-KAUBVSFJSA-N OC[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC137453 C35H61NO12 687.42 -2.2231 3.88 0.696 13 3 165.98 20 4 48 1 InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 RZPAKFUAFGMUPI-QESOVKLGSA-N CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C(=O)[C@@]3(C[C@@H]([C@@H]([C@H]2C)O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)C)CO3)C)O[C@H]([C@@H]1O)C NPC137460 C20H14O8 382.07 -2.8174 2.78 -0.168 5 3 117.98 3 7 28 0 InChI=1S/C20H14O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,9,12,17-18,21-23H,6H2/t9-,12+,17+,18+,19+,20-/m0/s1 QKLVXISZLKJRFY-AJSIDQCHSA-N O[C@H]1C[C@@H](O)[C@@]23c4c1cccc4O[C@]1(O3)c3c(O2)ccc(c3C(=O)[C@@H]2[C@H]1O2)O NPC137461 C29H48O3 444.36 0.2857 4.32 7.877 3 2 52.99 14 5 32 1 InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-24-23(13-14-27(21,22)5)28(6)15-12-20(30)16-29(28)26(32-29)25(24)31/h17-22,25-26,30-31H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,25+,26+,27-,28-,29+/m1/s1 GMXNULASJRVJLO-SFYMJXGPSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2[C@H](O)[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C NPC137462 C24H34O5 402.24 -0.5364 3.55 2.582 5 3 86.99 6 5 29 0 InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 PBSOJKPTQWWJJD-ZBDZJSKLSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C NPC137493 C30H48O2 440.37 3.234 4.54 8.794 2 0 26.3 9 5 32 1 InChI=1S/C30H48O2/c1-25(2)15-9-16-30(8,32-25)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23H,10-14,16-19H2,1-8H3/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1 WVWUAJRNIVNQJF-MRULXVATSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC=CC(O1)(C)C)C)C NPC137496 C27H44O2 400.33 1.1016 4.21 10.196 1 2 40.46 15 3 29 1 InChI=1S/C27H44O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-26,28-29H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,26-,27-/m1/s1 RAIDHOLJIAWOMY-DKQGWWAXSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2CCc1cc(O)ccc1C)O)C)C NPC137501 C24H30O9 462.19 -1.7222 3.11 2.003 8 4 142.75 16 3 33 0 InChI=1S/C24H30O9/c1-14(2)9-21(29)33-23-22-18(16(11-25)12-31-23)10-19(24(22,30)13-26)32-20(28)8-5-15-3-6-17(27)7-4-15/h3-8,12,14,18-19,22-23,25-27,30H,9-11,13H2,1-2H3/b8-5-/t18-,19+,22-,23+,24-/m1/s1 RJHVTZAZDRWBJX-BPJBXTEKSA-N OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)CO)OC(=O)/C=Cc1ccc(cc1)O)OC(=O)CC(C)C NPC137537 C11H12O4 208.07 -0.1398 2.23 1.552 2 1 55.76 7 1 15 0 InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+ AUJXJFHANFIVKH-GQCTYLIASA-N COC(=O)/C=C/c1ccc(c(c1)OC)O NPC137538 C13H24O3 228.17 -0.4289 2.56 3.212 3 1 46.53 13 0 16 0 InChI=1S/C13H24O3/c1-3-4-6-9-12(16-2)10-7-5-8-11-13(14)15/h5,7,12H,3-4,6,8-11H2,1-2H3,(H,14,15)/b7-5+/t12-/m0/s1 KBMNVOKQUUZFOO-PZBABLGHSA-N CCCCC[C@@H](C/C=C/CCC(=O)O)OC NPC137547 C15H22O3 250.16 1.3885 2.78 0.702 3 2 57.53 6 3 18 0 InChI=1S/C15H22O3/c1-9-11-8-13(2,12(16)17)6-10(11)7-14(3)4-5-15(9,14)18/h10,18H,4-8H2,1-3H3,(H,16,17)/t10-,13-,14-,15-/m0/s1 PQUVTIVCCBHWFH-HJPIBITLSA-N OC(=O)[C@@]1(C)C[C@@H]2C(=C(C)[C@@]3([C@@](C2)(C)CC3)O)C1 NPC13755 C10H10O2 162.07 0.1169 2.34 2.486 1 0 26.3 4 1 12 0 InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+ AXCXHFKZHDEKTP-NSCUHMNNSA-N COc1ccc(cc1)/C=C/C=O NPC137554 C7H13NO4 175.08 -3.0192 1.68 -0.255 5 5 92.95 4 2 12 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 O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O NPC137570 C26H36O7 460.25 1.9198 3.55 4.308 6 0 92.04 19 2 33 1 InChI=1S/C26H36O7/c1-18(7-6-8-22-12-14-30-17-22)15-23(31-20(3)27)16-19(2)9-10-24(32-21(4)28)26(5)13-11-25(29)33-26/h7,12,14,16-17,23-24H,6,8-11,13,15H2,1-5H3/b18-7+,19-16+/t23-,24+,26-/m0/s1 FKFCRXIWISWTQT-NEQWESOKSA-N C/C(=C[C@@H](OC(=O)C)C/C(=C/CCc1ccoc1)/C)/CC[C@H]([C@]1(C)CCC(=O)O1)OC(=O)C NPC137580 C23H36O3 360.27 0.5931 3.66 7.532 1 1 38.69 11 3 26 1 InChI=1S/C23H36O3/c1-14(2)20-17(24)10-9-16-21(20)26-19(25-15(3)4)13-18-22(5,6)11-8-12-23(16,18)7/h9-10,14-15,18-19,24H,8,11-13H2,1-7H3/t18-,19-,23+/m0/s1 DQQSNOMAPLESJP-SFYKDHMMSA-N CC(O[C@H]1Oc2c(C(C)C)c(O)ccc2[C@@]2([C@@H](C1)C(C)(C)CCC2)C)C NPC137587 C20H34O2 306.26 1.8548 3.44 5.875 2 1 29.46 7 3 22 1 InChI=1S/C20H34O2/c1-6-20(14-21)13-9-16-18(4)11-7-10-17(2,3)15(18)8-12-19(16,5)22-20/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19+,20+/m1/s1 CMXOSVFYCJCFHE-PPLKHSGQSA-N OC[C@]1(C=C)CC[C@@H]2[C@](O1)(C)CC[C@H]1[C@@]2(C)CCCC1(C)C NPC137589 C21H24N2O2 336.18 0.3466 3.33 1.465 4 1 41.57 4 6 25 0 InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1 JSLDLCGKZDUQSH-SBDPWIONSA-N COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(CC5)CC=C2)cccc1)C NPC137620 C26H54NO6P 507.37 -5.6383 3.44 6.391 6 1 97.86 31 0 34 2 InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h18-19,26,28H,5-17,20-25H2,1-4H3/b19-18-/t26-/m1/s1 SDNXJXOXZPVDBS-MHUYLZCFSA-N CCCCCCCCCCCCCC/C=CCCOC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O NPC137627 C50H70N8O13 990.51 -4.4092 4.65 4.539 20 8 310.87 29 5 71 3 InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29-,34+,35+,36+,37+,38+,39-,40+,41+,42+/m1/s1 NGRWMTIDCSTQOO-XADDPKOHSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C([C@H]([C@H](O)C)N=C([C@@H]2CCCN2C(=O)C)O)O)[C@@H](C)OC(=O)[C@@H](N=C([C@@H](N(C(=O)[C@@H](N2C(=O)[C@@H](N=C1O)CC[C@H]2O)Cc1ccccc1)C)Cc1ccc(cc1)O)O)C(C)C)C NPC137649 C21H16O7 380.09 -3.2069 3 0.599 2 6 138.45 7 4 28 1 InChI=1S/C21H16O7/c22-10-3-1-9(2-4-10)17-18-13(5-11(23)7-15(18)25)21(28)19-14(20(17)27)6-12(24)8-16(19)26/h1-8,17,20,22-27H/t17-,20+/m0/s1 QLUPKRIWOVDUPU-FXAWDEMLSA-N Oc1ccc(cc1)[C@@H]1[C@H](O)c2cc(O)cc(c2C(=O)c2c1c(O)cc(c2)O)O NPC137657 C30H44O5 484.32 1.538 4.21 2.961 5 2 83.83 11 5 35 0 InChI=1S/C30H44O5/c1-16(2)24(33)19-14-29(7,34)25-20(35-19)13-27(5)21-11-9-17-18(10-12-22(31)26(17,3)4)30(21,8)23(32)15-28(25,27)6/h9,18-22,25,31,34H,1,10-15H2,2-8H3/t18-,19-,20-,21+,22+,25+,27+,28-,29+,30+/m1/s1 XUMSZWVXRFLQPC-MCSCLXEZSA-N CC(=C)C(=O)[C@@H]1O[C@@H]2C[C@@]3([C@]([C@H]2[C@@](C1)(C)O)(C)CC(=O)[C@@]1([C@H]3CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C NPC137669 C15H16O4 260.10 1.6319 2.67 2.808 1 0 44.76 7 2 19 0 InChI=1S/C15H16O4/c1-10(2)6-7-18-14-9-12-11(8-13(14)17-3)4-5-15(16)19-12/h4-6,8-9H,7H2,1-3H3 ZLPLFUBVEZVYDX-UHFFFAOYSA-N COc1cc2ccc(=O)oc2cc1OCC=C(C)C NPC13768 C15H12O4 256.07 -1.3541 2.67 2.493 1 2 66.76 3 3 19 0 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 URFCJEUYXNAHFI-CYBMUJFWSA-N Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccccc1 NPC137685 C11H16O3 196.11 -0.7779 2.34 1.604 1 1 38.69 8 1 14 0 InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3 ZISWRXJZUKDIOO-UHFFFAOYSA-N OCCCc1ccc(c(c1)OC)OC NPC137705 C17H23Cl6N3O2S 542.96 3.6418 2.01 5.828 5 1 94.03 22 1 29 2 InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1 BFVRAKVNXYQMID-BJDJZHNGSA-N OC(=N[C@H](c1nccs1)C)[C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C NPC137710 C11H8O2 172.05 -0.3465 2.45 3.055 1 0 30.21 2 2 13 0 InChI=1S/C11H8O2/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-8H QUGMHBNQYXZEIU-UHFFFAOYSA-N O=Cc1ccc(cc1)c1cocc1 NPC137750 C20H28O2 300.21 0.4885 3.44 6.342 1 1 37.3 7 3 22 1 InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,20-/m0/s1 YPWYNONCSGZEQQ-ICSRJNTNSA-N O=C[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C NPC13779 C30H34O7 506.23 2.831 3.99 6.002 2 5 127.45 18 3 37 1 InChI=1S/C30H34O7/c1-15(2)7-10-18-13-23(33)26(34)20(12-9-17(5)6)24(18)30-28(36)27(35)25-22(32)14-21(31)19(29(25)37-30)11-8-16(3)4/h7-9,13-14,31-34,36H,10-12H2,1-6H3 JJYTVPNJUZEOPO-UHFFFAOYSA-N CC(=CCc1cc(O)c(c(c1c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O)CC=C(C)C)O)C NPC137813 C24H26O9 458.16 -1.7826 3.11 4.078 7 3 131.75 14 3 33 0 InChI=1S/C24H26O9/c1-14(25)16-9-10-17(18(12-16)30-2)32-24-23(29)22(28)21(27)19(33-24)13-31-20(26)11-8-15-6-4-3-5-7-15/h3-12,19,21-24,27-29H,13H2,1-2H3/b11-8+/t19-,21-,22+,23-,24-/m1/s1 JJOFULPCAUHEIH-PDGCLVIYSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C NPC13784 C15H12O3 240.08 0.8209 2.78 2.598 3 0 43.37 3 3 18 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 CC1=C2OC=C(c3c2c(C(=O)C1=O)c(C)cc3)C NPC137847 C15H20O 216.15 -0.9585 3 6.906 1 0 17.07 8 1 16 1 InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+ GUUHFMWKWLOQMM-NTCAYCPXSA-N CCCCCC/C(=Cc1ccccc1)/C=O NPC137871 C33H38O18 722.21 -4.1312 3.11 -1.504 13 6 263.5 22 5 51 3 InChI=1S/C33H38O18/c1-12-26(41)30(51-32-28(43)29(46-14(3)35)27(42)24(50-32)11-44-13(2)34)31(47-15(4)36)33(45-12)49-21-6-5-16(37)7-18(21)22-10-20(40)25-19(39)8-17(38)9-23(25)48-22/h5-9,12,22,24,26-33,37-39,41-43H,10-11H2,1-4H3/t12-,22-,24+,26-,27+,28+,29-,30+,31+,32-,33-/m0/s1 OQYKTPQIWQGIFZ-BQYPOFGWSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)O)C)Oc1ccc(cc1[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)O NPC13789 C15H24O 220.18 1.9144 3 4.607 1 0 12.53 3 3 16 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]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C NPC137911 C27H32O5 436.22 2.4323 3.88 2.894 5 1 72.83 7 5 32 0 InChI=1S/C27H32O5/c1-14-11-18(28)7-9-25(5)20(14)8-10-26(6)23(25)21(29)12-15(2)27(26)13-19-22(32-27)16(3)17(4)31-24(19)30/h7,9,11-12,20-21,23,29H,8,10,13H2,1-6H3/t20-,21-,23+,25-,26+,27-/m0/s1 JTYNVLZPECDEQA-RLHAFYHFSA-N O=C1C=C[C@]2([C@H](C(=C1)C)CC[C@@]1([C@@H]2[C@@H](O)C=C([C@@]21Oc1c(C2)c(=O)oc(c1C)C)C)C)C NPC137917 C36H56O9 632.39 -0.5432 4.43 5.647 9 6 156.91 17 6 45 2 InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,22-30,37-42H,8-18H2,1-6H3/t22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1 RSOHUYFQKASAML-YUYYATAMSA-N 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 NPC137920 C21H22O5 354.15 -0.2434 3.22 3.635 1 0 53.99 7 4 26 0 InChI=1S/C21H22O5/c1-11-12(2)21(22)15-9-18(24-4)17(23-3)8-14(15)20(11)13-5-6-16-19(7-13)26-10-25-16/h5-9,11-12,20H,10H2,1-4H3/t11-,12+,20-/m1/s1 AQILVQJBVWGDOL-XAAFQQQXSA-N COc1cc2C(=O)[C@@H](C)[C@H]([C@@H](c2cc1OC)c1ccc2c(c1)OCO2)C NPC137922 C12H4Br6O3 669.53 4.2581 1.79 5.362 0 2 49.69 10 2 21 1 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 NPC137929 C25H25NO5 419.17 0.0171 3.55 3.529 2 2 81.04 12 4 31 0 InChI=1S/C25H25NO5/c1-13-9-18(28)24-16(7-6-8-19(24)29-3)22(13)25-17-10-15(12-27)26-14(2)23(17)20(30-4)11-21(25)31-5/h6-11,27-28H,12H2,1-5H3 YRSLCDDBISVEDI-UHFFFAOYSA-N OCc1nc(C)c2c(c1)c(c(cc2OC)OC)c1c(C)cc(c2c1cccc2OC)O NPC137949 C9H6O4 178.03 -0.6506 2.01 0.998 1 2 66.76 2 2 13 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 C5H9NO4 147.05 -1.6398 1.46 -3.349 5 3 100.62 7 0 10 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 NPC138018 C11H14N2O5 255.10 -3.0679 1.9 -0.214 6 5 117.88 7 2 18 0 InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1 JLEBZPBDRKPWTD-TURQNECASA-O OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[n+]1cccc(c1)C(=N)O NPC138047 C22H28O5 372.19 0.6512 3.33 4.609 2 2 83.83 14 2 27 0 InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3/t13-/m1/s1 PQMOXTJVIYEOQL-CYBMUJFWSA-N CCCc1cc(=O)oc2c1c(O)c(C(=O)[C@@H](CC)C)c(c2CC=C(C)C)O NPC138056 C23H28O8 432.18 0.238 3.11 2.055 8 4 149.2 16 2 31 0 InChI=1S/C23H28O8/c1-7-12(24)14-16(26)10(18(28)22(3,4)20(14)30)9-11-17(27)15(13(25)8-2)21(31)23(5,6)19(11)29/h28-31H,7-9H2,1-6H3 AVXBWZLPMWIFHX-UHFFFAOYSA-N CCC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)CC)O)(C)C)O)(C)C NPC138057 C54H88O22 1088.58 -5.3898 4.98 1.071 22 14 357.06 34 9 76 3 InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,26-29,31-48,55-68H,11-22H2,1-8H3/t23-,24+,26-,27+,28+,29+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1 NWQQCEBYZYQXIQ-MXADEGCQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC138083 C42H51N7O10 813.37 -3.4961 4.21 3.35 14 6 241.47 17 4 59 2 InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,24+,30+,31+,32+,33+/m1/s1 YICIGXQVVJHRDG-YQPHQQCRSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)CCC(=N)O)O)C)O)ccc3O)O NPC138099 C20H18O6 354.11 -2.1701 3 2.185 2 4 115.06 9 3 26 0 InChI=1S/C20H18O6/c1-2-3-4-5-6-11-14(22)9-13-17(19(11)25)20(26)16-12(18(13)24)7-10(21)8-15(16)23/h5-9,21-23,25H,2-4H2,1H3/b6-5+ RTXQNGWQTJTHCK-AATRIKPKSA-N CCCC/C=C/c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O NPC138113 C10H16 136.13 3.0936 2.56 4.17 0 0 0 6 0 10 0 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 UAHWPYUMFXYFJY-UHFFFAOYSA-N C=CC(=C)CCC=C(C)C NPC138117 C10H14O2 166.10 -1.1453 2.34 2.2 1 2 40.46 6 1 12 0 InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m1/s1 SFUCGABQOMYVJW-MRVPVSSYSA-N C[C@H](CCc1ccc(cc1)O)O NPC138139 C20H28O3 316.20 0.8734 3.33 5.339 2 1 50.44 7 3 23 1 InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m0/s1 ZQHJXKYYELWEOK-CUDHKJQZSA-N C=C1CC[C@@H]2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O NPC138149 C24H30O4 382.21 1.2423 3.66 5.11 2 1 55.76 7 4 28 1 InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24-/m0/s1 FCWYNTDTQPCVPG-WTMJVXIESA-N C=C1CC[C@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O NPC13818 C25H24O12 516.13 -2.3865 2.89 1.085 8 7 211.28 16 3 37 1 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 NPC138212 C21H26O7 390.17 0.9479 3 2.087 3 1 86.75 14 3 28 0 InChI=1S/C21H26O7/c1-11(2)8-16-18(27-16)12(3)14(22)10-26-20-15(24-4)9-13-6-7-17(23)28-19(13)21(20)25-5/h6-9,12,14,16,18,22H,10H2,1-5H3/t12-,14+,16+,18+/m1/s1 INDVJVFRQZLXKM-XJOINEQPSA-N COc1cc2ccc(=O)oc2c(c1OC[C@@H]([C@H]([C@@H]1O[C@H]1C=C(C)C)C)O)OC NPC138219 C52H84O22 1060.55 -5.1583 4.76 0.916 22 12 342.9 29 10 74 3 InChI=1S/C52H84O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h21,23-45,53-54,56-65H,7-20,22H2,1-6H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49-,50+,51-,52+/m1/s1 JXTOWLUQSHIIDP-VKKSEJOZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC138227 C20H18O11 436.10 -3.8774 2.45 -0.658 6 9 180.3 11 4 31 1 InChI=1S/C20H18O11/c21-8-4-11(23)9-6-14(30-20-17(27)15(25)16(26)19(28)31-20)18(29-13(9)5-8)7-1-2-10(22)12(24)3-7/h1-6,15-17,19-20,25-28H,(H3-,21,22,23,24)/p+1/t15-,16-,17+,19-,20+/m0/s1 IUKZBFPSIRTYSG-VBYALHQYSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC13823 C22H34O6 394.24 1.2495 3.22 1.359 6 5 113.68 18 2 28 0 InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-9-17(24)15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1 VTOBGWHJIIZDHV-XMCVGHNMSA-N OCC1=C[C@H](O)[C@@]2([C@H]([C@@H]1O)O2)[C@H](/C=C(/[C@H](C/C=C(/CCC=C(C)C)C)O)C)O NPC138243 C23H24O6 396.16 1.4957 3.33 2.591 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-11(2)5-7-14-19(26)15(8-6-12(3)4)23-18(20(14)27)21(28)16-9-13(24)10-17(25)22(16)29-23/h5-6,9-10,24-27H,7-8H2,1-4H3 XFOVRUSXFOUQFT-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1c(o2)c(O)cc(c1)O)C NPC138245 C20H30O5 350.21 -1.2604 3.11 0.511 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1 CUJHFFISDMEILV-PIBILOFFSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C)O NPC138248 C15H14O3 242.09 -0.8476 2.78 2.696 0 2 49.69 4 3 18 0 InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3 RDKDIPDDUFMMMT-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2ccc(c1)O NPC13826 C20H19NO4 338.14 -1.5606 3.11 1.039 2 1 49.2 6 4 25 0 InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 MXTLAHSTUOXGQF-UHFFFAOYSA-O COC1=CC2=c3cc4ccc(c(c4c[n+]3CCC2=CC1=O)OC)OC NPC138273 C36H64O12 688.44 -3.3676 4.1 2.23 12 3 143.76 25 5 48 1 InChI=1S/C36H64O12/c1-18-29(37)20(3)35(8,39)47-30(18)25-14-13-23(44-25)24-15-16-28(45-24)34(7)32(42-11)21(4)36(48-34)19(2)26(41-10)17-27(46-36)31(38)33(6,43-12)22(5)40-9/h18-32,37-39H,13-17H2,1-12H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-/m0/s1 HRLMVMVJBWJIGC-OQRYYJOCSA-N CO[C@H]([C@@]([C@@H]([C@@H]1C[C@H](OC)[C@@H]([C@]2(O1)O[C@]([C@@H]([C@H]2C)OC)(C)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H]1O[C@](C)(O)[C@@H]([C@H]([C@@H]1C)O)C)C)O)(OC)C)C NPC138288 C30H36O6 492.25 3.1656 4.1 4.972 2 4 107.22 17 3 36 0 InChI=1S/C30H36O6/c1-16(2)7-10-19-15-20(11-14-23(19)31)29-28(35)27(34)24-26(33)21(12-8-17(3)4)25(32)22(30(24)36-29)13-9-18(5)6/h7-9,11,14-15,28-29,31-33,35H,10,12-13H2,1-6H3/t28-,29+/m0/s1 HPUMCKZHBQPWBN-URLMMPGGSA-N CC(=CCc1c2O[C@H](c3ccc(c(c3)CC=C(C)C)O)[C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C NPC138293 C16H19N3O3 301.14 -2.6457 2.56 1.543 6 2 82 5 3 22 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-GJZGRUSLSA-N O=C(Cn1cnc2c(c1=O)cccc2)C[C@@H]1NCCC[C@@H]1O NPC138299 C30H18O10 538.09 -3.769 3.66 2.302 2 6 173.98 9 6 40 1 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 NPC138303 C32H44O7 540.31 0.1577 4.21 5.781 7 2 110.13 19 4 39 2 InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(35)39-28-19(2)17-31-20(3)15-24-26(30(24,5)6)23(27(31)36)16-22(18-33)29(32(28,31)37)38-21(4)34/h11-14,16-17,20,23-24,26,28-29,33,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,28+,29-,31+,32-/m1/s1 GKQDCRVVJYVECB-LKUYUNCQSA-N CCCCC/C=CC=CC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](OC(=O)C)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C NPC138325 C21H32 284.25 3.2826 3.77 10.099 0 0 0 14 0 21 2 InChI=1S/C21H32/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,6,8,11-14,17-20H,1,4-5,7,9-10,15-16,21H2,2H3/b8-6-,13-11-,14-12-,19-17-,20-18- FDYJPTFUAQLZOU-DYXXURTGSA-N CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC=C NPC138334 C41H66O14 782.45 -3.1866 4.43 3.475 14 9 236.06 22 7 55 2 InChI=1S/C41H66O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,20,22-34,42-49,51H,8-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,36+,37+,38-,39-,40-,41+/m1/s1 OQQOYQUBUVPAAU-GONOXXPTSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC138350 C26H32O12 536.19 -3.9069 3 1.494 9 8 198.76 16 4 38 1 InChI=1S/C26H32O12/c1-12-19(30)21(32)23(34)25(35-12)38-24-22(33)20(31)18(11-27)37-26(24)36-17-9-14(8-16(29)10-17)3-2-13-4-6-15(28)7-5-13/h2-10,12,18-34H,11H2,1H3/b3-2+/t12-,18+,19-,20+,21+,22-,23+,24+,25-,26+/m0/s1 MASPJNQRZIRSFR-ZBIDKOPJSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)/C=C/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 NPC138360 C19H18O8 374.10 -1.6314 2.67 1.183 1 2 103.68 11 3 27 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 NPC138365 C22H22N2O4 378.16 -0.4247 3.22 4.471 4 0 60.36 9 3 28 0 InChI=1S/C22H22N2O4/c1-24-20(14-16-7-11-18(27-3)12-8-16)21(28-4)23-19(22(24)25)13-15-5-9-17(26-2)10-6-15/h5-14H,1-4H3/b19-13-,20-14- PIZYGUXDBZYKHO-AXPXABNXSA-N COc1ccc(cc1)/C=c1/c(OC)n/c(=Cc2ccc(cc2)OC)/c(=O)n1C NPC138370 C10H9NO2 175.06 -0.4092 2.23 2.437 3 1 42.09 3 2 13 0 InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3 QXAUTQFAWKKNLM-UHFFFAOYSA-N COC(=O)c1c[nH]c2c1cccc2 NPC138372 C19H24O7 364.15 -0.6012 2.78 0.654 7 2 102.29 6 5 26 0 InChI=1S/C19H24O7/c1-8-4-12(20)26-15(8)17(3)6-11-18-7-24-19(23,16(17)18)14(22)9(2)10(18)5-13(21)25-11/h4,9-11,14-16,22-23H,5-7H2,1-3H3/t9-,10+,11-,14-,15+,16-,17-,18-,19+/m1/s1 QFFKFFIFIWKYEB-MWVFVGDUSA-N O=C1O[C@@H]2C[C@]([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)(C)[C@H]1OC(=O)C=C1C NPC138374 C30H50O 426.39 3.4636 4.65 11.352 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24+,27-,28-,29-,30+/m0/s1 GGGUGZHBAOMSFJ-VONAQYPGSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C NPC138408 C15H20O3 248.14 0.6312 2.78 1.717 3 0 43.37 5 2 18 0 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1 AVFIYMSJDDGDBQ-CUOATXAZSA-N CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C NPC138409 C21H31NO 313.24 1.1695 3.55 7.78 2 0 29.43 5 4 23 1 InChI=1S/C21H31NO/c1-13-9-16-11-20(3,4)10-15-7-8-21(22-12-23)14(2)5-6-17(13)19(21)18(15)16/h7,13-14,16-19H,5-6,8-11H2,1-4H3/t13-,14-,16-,17+,18-,19-,21-/m0/s1 GMEIHKNXOPDFBM-OXPIXLAOSA-N O=C=N[C@@]12CC=C3[C@@H]4[C@@H]2[C@H](CC[C@@H]1C)[C@H](C[C@H]4CC(C3)(C)C)C NPC138435 C57H96N6O18 1152.68 1.2918 5.09 8.455 24 6 353.34 39 1 81 4 InChI=1S/C57H96N6O18/c1-22-32(17)44-50(68)62-39(27(7)8)53(71)77-34(19)46(64)58-41(29(11)12)55(73)79-37(24-25(3)4)49(67)61-38(26(5)6)52(70)76-35(20)47(65)59-42(30(13)14)56(74)80-45(33(18)23-2)51(69)63-40(28(9)10)54(72)78-36(21)48(66)60-43(31(15)16)57(75)81-44/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1 KVJGVUIUGIEWCD-RPUMXUQMSA-N CC[C@@H]([C@H]1OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@@H](OC(=O)[C@H](N=C([C@H](OC(=O)[C@@H](N=C([C@@H](OC(=O)[C@H](N=C1O)C(C)C)C)O)C(C)C)CC(C)C)O)C(C)C)C)C(C)C)[C@H](CC)C)C(C)C)C(C)C)C NPC138438 C15H23NO3 265.17 -1.3757 2.67 1.648 2 1 49.77 12 1 19 0 InChI=1S/C15H23NO3/c1-16(2)10-6-4-5-7-13(17)12-8-9-15(19-3)14(18)11-12/h8-9,11,18H,4-7,10H2,1-3H3 KHPBRJKLVIUPRG-UHFFFAOYSA-N COc1ccc(cc1O)C(=O)CCCCCN(C)C NPC138472 C20H26O3 314.19 0.5772 3.33 4.488 1 2 57.53 8 3 23 0 InChI=1S/C20H26O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9-11,22-23H,6-8H2,1-5H3/t20-/m0/s1 NPADGWOASIJKSB-FQEVSTJZSA-N O=C1C=C2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C NPC138487 C20H21NO4 339.15 -0.1023 3.11 2.475 1 0 40.16 4 5 25 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 COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc1c(c3)OCO1 NPC138492 C13H20O2 208.15 0.1027 2.67 1.794 2 1 37.3 5 2 15 0 InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3/t9-,11+,13-/m0/s1 XGWAKSLJEAVSMI-NDMJEZRESA-N O=C1C=C2[C@@](C1)(O)[C@H](CC[C@@H]2C)C(C)C NPC138502 C20H32O2 304.24 0.4708 3.44 4.797 2 2 40.46 5 4 22 0 InChI=1S/C20H32O2/c1-12-13-6-7-15-19(4)9-5-8-18(2,3)16(19)14(21)11-20(15,10-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,19+,20+/m1/s1 AZJIUNJISQOUNR-AYGHAXAXSA-N O[C@H]1C[C@]23C[C@H](C(=C)[C@H]2O)CC[C@H]3[C@]2([C@H]1C(C)(C)CCC2)C NPC138534 C22H29NO5 387.20 -2.0743 3.22 3.423 6 0 57.23 8 5 28 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@]12[C@H]3C[C@@H]4N1CCC2[C@]1(O3)[C@@H]4[C@@H](/C(=C2/OC(=O)C(=C2OC)C)/O1)C NPC138562 C13H10N4O3S 302.05 -0.7387 2.01 0.435 7 3 150.3 5 3 21 0 InChI=1S/C13H10N4O3S/c1-17-3-5(13-16-7(4-21-13)12(15)20)9-10(17)8(18)2-6(14)11(9)19/h2-4H,14H2,1H3,(H2,15,20) ZLMULFPSOBULMS-UHFFFAOYSA-N NC1=CC(=O)c2c(C1=O)c(cn2C)c1scc(n1)C(=N)O NPC13858 C16H14O7 318.07 -2.5184 2.45 0.118 2 4 116.45 7 3 23 0 InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1 JWYULKXTGMJKKM-JKSUJKDBSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC138596 C26H41NO 383.32 -1.4021 4.1 11.357 2 1 32.86 19 1 28 2 InChI=1S/C26H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h3-4,6-7,9-10,22-24,27H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9- SFCFCEYDHFNJIZ-PDBXOOCHSA-N CC/C=CC/C=CC/C=CCCCCCCCCCCCc1ccc([nH]1)C=O NPC138615 C20H22N2O4 354.16 -1.3496 3 1.2 5 2 78.87 6 5 26 0 InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12+,15-,20+/m0/s1 LNRAHCYSFBURKI-RCJHKNESSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@H](CN2CC4)C(=O)C)cccc3O NPC138621 C30H50O3 458.38 2.6648 4.43 7.133 3 3 60.69 14 4 33 1 InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10,20-26,31-33H,3,9,11-17H2,1-2,4-8H3/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 PVFYPUURNFDINN-ACLGHVBBSA-N CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C NPC138641 C37H50O8 622.35 -2.2946 4.65 6.981 8 3 130.36 22 5 45 2 InChI=1S/C37H50O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h12-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-11,15,18,21-22H2,1-5H3/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1 KDQHHGQIEDEXPF-DQPUDTEZSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC138647 C15H20O4 264.14 0.4433 2.67 1.645 4 0 51.36 2 4 19 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 NPC138738 C25H34O12 526.21 -4.5575 2.89 -0.499 8 8 198.76 21 3 37 2 InChI=1S/C25H34O12/c1-34-18-10-14(5-6-15(18)28)21(30)19(11-26)36-17-7-4-13(9-16(17)29)3-2-8-35-25-24(33)23(32)22(31)20(12-27)37-25/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1 UFXJPMNZQXNJAA-VQCHMSJISA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1O)CCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC138756 C30H50O5 490.37 0.8143 4.21 4.124 5 4 97.99 17 4 35 0 InChI=1S/C30H50O5/c1-17(9-12-23(32)27(4,5)35)18-13-14-29(7)19-10-11-22-26(2,3)25(34)21(31)16-28(22,6)20(19)15-24(33)30(18,29)8/h17-18,21-23,25,31-32,34-35H,9-16H2,1-8H3/t17-,18-,21-,22+,23-,25+,28-,29+,30+/m1/s1 DHYNMMKCYKLJKR-LDKSJVRISA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)C(=O)CC1=C2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)CC[C@H](C(O)(C)C)O NPC138757 C30H42O6 498.30 -0.2214 4.1 5.47 6 3 104.06 17 4 36 1 InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-20(17-31)15-21-24-22(28(24,4)5)14-19(3)29(26(21)34)16-18(2)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25+,27-,29+,30-/m1/s1 BMSQOSCSLGJQPZ-FUXMVPHISA-N CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)CO NPC138775 C42H55N5O7 741.41 -1.5359 4.76 7.655 12 2 152.41 16 4 54 2 InChI=1S/C42H55N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h1,10-11,13-16,18-21,28,31-34,36H,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)/t31-,32-,33-,34-,36-/m0/s1 WQLPTPGNWCVEOG-NRYNYGQJSA-N C#CCCC[C@@H]1OC(=O)CN=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@@H](N=C(C1(C)C)O)C(C)C)C)Cc1ccccc1)CCC2 NPC138777 C28H34O12 562.21 -3.1725 3.22 2.744 11 6 184.6 17 4 40 2 InChI=1S/C28H34O12/c1-15-26(40-20(30)12-9-16-7-10-18(29)11-8-16)23(33)25(35)27(38-15)37-14-19-21(31)22(32)24(34)28(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9+/t15-,19+,21+,22-,23-,24+,25+,26-,27+,28+/m0/s1 GTALKGZJYFBKJM-NQPYHCKISA-N O=C(O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O NPC13879 C15H8O6 284.03 -1.9529 2.45 0.753 1 3 100.13 3 4 21 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 NPC138798 C29H44O8 520.30 -1.7262 3.77 4.268 8 2 103.68 12 3 37 0 InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1 WPMGNXPRKGXGBO-OFQQMTDKSA-N CO[C@@H]1/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@@H](CCCC[C@@H]1OC)c1ccccc1)[C@@H]([C@H]([C@@H]2C)O)OC NPC13880 C11H10N2O 186.08 -0.4027 2.34 1.135 2 1 48.81 3 2 14 0 InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3 DHOVDDVYXBMXDM-UHFFFAOYSA-N N#CCc1c[nH]c2c1c(OC)ccc2 NPC138811 C28H32O14 592.18 -4.4698 3 0.144 10 7 214.06 16 5 42 1 InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 YFVGIJBUXMQFOF-PJOVQGMDSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)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 NPC138830 C22H24N2O3 364.18 -0.8359 3.33 1.076 4 0 42.01 2 7 27 0 InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1 ZTHVHELPCLGXHF-JPPAUQSISA-N COc1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4 NPC138842 C14H8N2O 220.06 -0.0233 2.67 2.812 1 0 38.35 0 4 17 0 InChI=1S/C14H8N2O/c17-16-8-6-9-5-7-15-13-10-3-1-2-4-11(10)14(16)12(9)13/h1-8H OEFOMVQWNBXRQW-UHFFFAOYSA-N O=n1ccc2c3c1c1ccccc1c3ncc2 NPC138865 C6H9NS 127.05 0.7268 1.9 3.005 1 0 44.45 4 0 8 0 InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2 DBISBKDNOKIADM-UHFFFAOYSA-N C=CCCCN=C=S NPC13890 C4H4N2O2 112.03 0.4272 1.46 0.784 4 4 88.16 2 0 8 0 InChI=1S/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8) JBTGHKUTYAMZEZ-UHFFFAOYSA-N OC(=N)C#CC(=N)O NPC138908 C28H38O10 534.25 -0.2515 3.44 1.808 10 1 142.5 16 4 38 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 NPC138915 C32H32O13 624.18 -2.2311 3.55 3.006 7 5 190.67 20 4 45 1 InChI=1S/C32H32O13/c1-40-22-9-11-24(34)18(15-22)3-13-27(36)42-17-26-29(38)30(39)31(32(44-26)43-21-7-5-20(33)6-8-21)45-28(37)14-4-19-16-23(41-2)10-12-25(19)35/h3-16,26,29-35,38-39H,17H2,1-2H3/b13-3-,14-4-/t26-,29-,30+,31-,32-/m1/s1 VZMAYTGBKKDAOI-KNPJAZBNSA-N COc1ccc(c(c1)/C=CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=Cc1cc(OC)ccc1O)O NPC138927 C21H18O14 494.07 -5.2502 2.23 -0.731 8 9 243.9 13 4 35 1 InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 MBWOCQLTCWTIJE-ZUGPOPFOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O NPC138935 C20H32O 288.25 4.9539 3.55 6.126 1 1 20.23 15 0 21 1 InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h6,9-11,13,15,21H,7-8,12,14,16H2,1-5H3/b10-6+,18-11+,19-13+,20-15+ OTYIYOOKHMFXBC-UBZGHHIISA-N OC/C=C(/CC/C=C(/CC/C=C(/C=C/C=C(C)C)C)C)C NPC138940 C20H16O4 320.10 -1.8352 3.22 4.155 1 2 58.92 2 5 24 0 InChI=1S/C20H16O4/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/h1-9,15,21-22H,10-11H2/t15-/m0/s1 VPWWOWTXVIXWBW-HNNXBMFYSA-N O[C@H]1CCC2(c3c1c(O)ccc3)Oc1cccc3c1c(O2)ccc3 NPC138942 C18H22O2 270.16 -1.2692 3.22 6.178 0 2 40.46 9 2 20 1 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 NPC138974 C29H46O3 442.34 1.8109 4.32 9.014 3 1 38.69 11 4 32 1 InChI=1S/C29H46O3/c1-17(2)18(3)21-15-22(21)19(4)23-7-8-24-26(23,5)11-10-25-27(6)12-9-20(30)16-28(27)13-14-29(24,25)32-31-28/h13-14,17-25,30H,7-12,15-16H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 FYNMKNFAKCHMLL-PPXWZDJSSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1C[C@@H]1[C@@H](C(C)C)C)C)C)C=C3)C NPC138978 C15H14O6 290.08 -1.0305 2.45 2.399 2 4 107.22 9 2 21 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) ADPBTBPPIIKLEH-UHFFFAOYSA-N COc1cc(O)c(c(c1)c1cc(O)c(cc1C)O)C(=O)O NPC138990 C34H40O19 752.22 -5.3769 3.11 -0.709 15 9 297.89 25 5 53 3 InChI=1S/C34H40O19/c1-13-23(41)26(44)27(45)32(48-13)53-31-29(51-21(40)11-34(2,46)10-20(38)39)24(42)19(12-35)50-33(31)52-30-25(43)22-17(37)8-16(47-3)9-18(22)49-28(30)14-4-6-15(36)7-5-14/h4-9,13,19,23-24,26-27,29,31-33,35-37,41-42,44-46H,10-12H2,1-3H3,(H,38,39)/t13-,19+,23-,24-,26+,27+,29-,31+,32-,33-,34-/m0/s1 WWLLPHKIYLKMTO-IJDJMGSLSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)OC(=O)C[C@](CC(=O)O)(O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC138993 C22H26O13 498.14 -4.8947 2.45 -1.351 11 7 208.13 14 5 35 2 InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 DBUOUVZMYWYRRI-YWEKDMGLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC1390 C41H65N9O11 859.48 -5.2663 3.77 3.297 20 9 308.87 29 3 61 3 InChI=1S/C41H65N9O11/c1-8-22(3)31-40(59)61-24(5)32(48-36(55)29(52)21-51)37(56)45-26(16-13-19-44-41(42)43)34(53)46-27-17-18-30(60-7)50(38(27)57)33(23(4)9-2)39(58)49(6)28(35(54)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51-52H,8-9,13,16-21H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)/t22-,23-,24+,26-,27-,28-,29+,30+,31-,32-,33-/m0/s1 FFTCTTXTQUKETH-WLQPTDKLSA-N CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](CC)C)N2[C@H](OC)CC[C@@H](C2=O)N=C([C@@H](N=C([C@H]([C@H](OC1=O)C)N=C([C@@H](CO)O)O)O)CCCNC(=N)N)O)C NPC139029 C16H30O2 254.22 -1.7667 3 7.054 2 1 37.3 15 0 18 2 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ SECPZKHBENQXJG-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCC(=O)O NPC139036 C18H14O6 326.08 -0.891 2.78 1.051 1 3 96.22 5 4 24 0 InChI=1S/C18H14O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h3-7,19-21H,1-2H3 MFKYNKVEQUTJEH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2C=CC(Oc2c(c1)O)(C)C NPC139044 C47H76O17 912.51 -3.1909 4.76 4.684 17 10 274.75 26 8 64 2 InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1 SOLICHUQXFAOEP-YDIXZRNLSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC139047 C29H44O2 424.33 6.316 4.43 8.157 0 1 29.46 18 2 31 1 InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 RZFHLOLGZPDCHJ-XZXLULOTSA-N C/C(=CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)/CC/C=C(/CCC=C(C)C)C NPC139056 C11H12O4 208.07 -0.1656 2.23 -0.16 4 0 60.44 6 1 15 0 InChI=1S/C11H12O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5H,4H2,1-3H3 MIKCTUJVVLWHFM-UHFFFAOYSA-N COC1=CC(=O)C(=C(C1=O)CC(=O)C)C NPC139060 C30H26O12 578.14 -3.3178 3.44 3.787 7 6 192.44 14 5 42 1 InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1 XUUODWXANHZAFB-OKOXDJDNSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)O[C@H]([C@@H]([C@H]1O)O)C NPC139067 C40H42O11 698.27 -0.5019 4.65 10.646 11 0 140.73 19 6 51 3 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 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)C)C(O2)(C)C)C NPC139074 C23H26O5 382.18 0.2931 3.44 4.742 2 4 97.99 14 2 28 0 InChI=1S/C23H26O5/c1-14(2)8-7-9-15(3)18(24)12-17-19(25)13-20(26)21(23(17)28)22(27)16-10-5-4-6-11-16/h4-6,8,10-11,13,18,24-26,28H,3,7,9,12H2,1-2H3/t18-/m1/s1 VGLKZKNLQQGYHR-GOSISDBHSA-N CC(=CCCC(=C)[C@@H](Cc1c(O)cc(c(c1O)C(=O)c1ccccc1)O)O)C NPC139085 C21H22N2O2 334.17 -0.7841 3.33 1.731 4 0 32.78 0 7 25 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 O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3 NPC139131 C17H36O 256.28 -4.7174 3.22 8.248 1 1 20.23 17 0 18 2 InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 GOQYKNQRPGWPLP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCO NPC13916 C21H25NO5 371.17 -0.3635 3.11 1.585 1 1 60.39 9 4 27 0 InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1 GSPIMPLJQOCBFY-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC NPC139171 C17H18O6 318.11 -1.7177 2.67 0.86 5 2 93.06 10 2 23 0 InChI=1S/C17H18O6/c1-22-15-9-13(19)10-16(23-2)17(15,21)8-7-14(20)11-3-5-12(18)6-4-11/h3-6,9-10,18,21H,7-8H2,1-2H3 WHNYFVUMAYSMKK-UHFFFAOYSA-N COC1=CC(=O)C=C(C1(O)CCC(=O)c1ccc(cc1)O)OC NPC139181 C37H56O10 660.39 -0.5769 4.43 5.591 10 3 136.44 14 9 47 1 InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30+,32+,33+,34-,35-,36+,37-/m1/s1 GCMGJWLOGKSUGX-KKGXZNBCSA-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)OC[C@]1([C@@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC139206 C32H52O2 468.40 3.6767 4.76 12.661 2 0 26.3 14 5 34 1 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@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)OC(=O)C)C)C)C NPC139207 C15H26O2 238.19 0.6173 2.89 3.061 2 2 40.46 6 2 17 0 InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1 LGKGTMWCBFNQHP-RYPNDVFKSA-N CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C NPC13924 C30H46O5 486.33 3.2569 4.21 4.601 5 3 86.99 19 2 35 0 InChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24-/t25?,27-,28?,29+,30+/m1/s1 UYSHRHKOHCLBCE-PHRMGERWSA-N OCCC[C@@H]1/C(=C(C=O)/C)/CC[C@]([C@]21CC(OC2O)/C=C(/C=C/C=C(/CCC=C(C)C)C)C)(C)O NPC139243 C38H54O6 606.39 1.0814 4.98 9.352 5 4 107.22 15 6 44 1 InChI=1S/C38H54O6/c1-33(2)17-19-38(22-33)20-18-36(5)26(31(38)42)12-13-29-34(3)21-27(40)32(43)35(4,28(34)15-16-37(29,36)6)23-44-30(41)14-9-24-7-10-25(39)11-8-24/h7-12,14,27-29,31-32,39-40,42-43H,13,15-23H2,1-6H3/b14-9+/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1 SHTKYNKUOCCDOU-WOCGINDNSA-N O=C(OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C)/C=C/c1ccc(cc1)O NPC139271 C48H82O19 962.55 -4.416 4.65 3.723 19 12 307.37 31 8 67 3 InChI=1S/C48H82O19/c1-43(2)26-11-15-46(6)27(45(26,5)14-12-28(43)64-42-39(36(58)33(55)25(20-51)63-42)65-40-37(59)34(56)31(53)23(18-49)61-40)10-9-21-30(22(52)17-47(21,46)7)48(8)16-13-29(66-48)44(3,4)67-41-38(60)35(57)32(54)24(19-50)62-41/h21-42,49-60H,9-20H2,1-8H3/t21-,22-,23-,24-,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,45+,46-,47-,48+/m1/s1 OHBOIROQVADHLU-COBIJELOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)C[C@H]([C@@H]3[C@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)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 NPC139291 C20H26N2O2 326.20 -1.5963 3.22 2.483 4 2 48.49 4 5 24 0 InChI=1S/C20H26N2O2/c1-11-15(9-23)13-7-19-20-14(12-5-3-4-6-17(12)21-20)8-18(22(19)2)16(13)10-24-11/h3-6,11,13,15-16,18-19,21,23H,7-10H2,1-2H3/t11-,13-,15-,16+,18-,19-/m0/s1 VTKMAZPMLOELMZ-WVMOBLFMSA-N OC[C@H]1[C@H](C)OC[C@@H]2[C@H]1C[C@@H]1N([C@H]2Cc2c1[nH]c1c2cccc1)C NPC139293 C16H12O6 300.06 -2.0994 2.56 1.497 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-13-5-2-8(6-12(13)18)10-7-22-16-9(14(10)19)3-4-11(17)15(16)20/h2-7,17-18,20H,1H3 YANXJXVKFOHHOB-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2O)O NPC139320 C27H30O15 594.16 -5.6787 2.78 -0.654 11 9 245.29 16 5 42 2 InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 ZCSDEGFPWXFQLB-WRHRXROUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC139326 C44H68N6O8 808.51 -0.0871 4.76 6.887 14 3 185 25 2 58 2 InChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1 KLTWAAGRSKZRSM-OLLKMYFESA-N C#CCCC[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](N=C([C@@H](N(C(=O)[C@@H](OC(=O)[C@H]1C)C)C)C(C)C)O)C(C)C)C(C)C NPC139335 C15H12Cl4O2 363.96 2.5899 2.45 4.664 0 1 29.46 10 2 21 0 InChI=1S/C15H12Cl4O2/c1-21-13-5-3-8(6-11(13)17)2-4-9-10(16)7-12(18)15(20)14(9)19/h3,5-7,20H,2,4H2,1H3 IHJHSSFAWQOOTH-UHFFFAOYSA-N COc1ccc(cc1Cl)CCc1c(Cl)cc(c(c1Cl)O)Cl NPC139347 C22H30O6 390.20 -0.7635 3.22 1.589 6 2 93.06 7 3 28 0 InChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22+/m1/s1 XOKJELIQVHCONO-FDHBPYDESA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@]3(C[C@@H]4C(CC[C@@H]1O)(C)C)O)C(=O)C2=C NPC139350 C22H20O8 412.12 1.0597 3 2.854 3 2 119.36 11 3 30 0 InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3 RPSLZGPKLQLZGH-UHFFFAOYSA-N COc1c(C(=O)C=C(C)C)c(C)c2c(c1O)OC(=O)c1c(O2)c(C=O)c(cc1C)O NPC139364 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3 MUYAUELJBWQNDH-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O NPC139373 C43H48N4O6 716.36 -1.5665 5.09 4.512 9 1 92.81 5 13 53 0 InChI=1S/C43H48N4O6/c1-50-29-9-5-7-27-32(29)47-23-39(18-24-19-41-21-31(48)53-30(41)10-14-45-15-12-43(27,34(24)47)37(41)45)22-46-16-11-42-26-6-3-4-8-28(26)44-33(42)25(35(49)51-2)20-40(36(42)46)13-17-52-38(39)40/h3-9,24,30,34,36-38,44H,10-23H2,1-2H3/t24-,30+,34+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1 RTWXKEHPBLKFOG-DWQSJKKASA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@]1(CN2CC4)C[C@@H]2C[C@]45CC(=O)O[C@H]4CCN4[C@@H]5[C@@]5([C@H]2N(C1)c1c(OC)cccc51)CC4)cccc3 NPC139397 C19H26O2 286.19 0.8312 3.33 3.028 2 0 34.14 2 4 21 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 NPC139416 C11H10 142.08 0.642 2.67 6.261 0 0 0 1 2 11 1 InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 QPUYECUOLPXSFR-UHFFFAOYSA-N Cc1cccc2c1cccc2 NPC139418 C37H66O9 654.47 -8.3488 4.54 8.306 9 4 142.75 35 2 46 2 InChI=1S/C37H66O9/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34-24-25-35(45-34)33(41)23-18-17-20-30(39)19-14-13-15-21-31(44-28(2)38)26-29-27-37(3,43)46-36(29)42/h27,30-35,39-41,43H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1 MULMKVZTRRCCJX-VFHXHHDVSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)OC(=O)C)O)O)O NPC139459 C24H34O4 386.25 0.8796 3.66 4.88 4 1 63.6 9 4 28 0 InChI=1S/C24H34O4/c1-23-12-10-16(25)14-15(23)4-5-17-18-6-7-20(21(26)8-9-22(27)28-3)24(18,2)13-11-19(17)23/h6-7,15-17,19,25H,4-5,8-14H2,1-3H3/t15-,16+,17+,19+,23+,24+/m1/s1 XKVKXGBAWKDMBY-SPUBCZGMSA-N COC(=O)CCC(=O)C1=CC=C2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O NPC13949 C22H30O5 374.21 0.4547 3.33 1.674 5 1 80.67 7 4 27 0 InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1 LSUXOKVMORWDLT-KEXKRWMXSA-N CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C(=O)C2=C NPC139506 C28H42N2O7 518.30 1.2482 3.55 3.428 8 5 141.33 13 2 37 0 InChI=1S/C28H42N2O7/c1-16-12-20-15-21(10-11-22(20)31)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)14-18(3)25(32)24(13-16)36-6/h8,10-11,14-16,18,23-26,31-32H,7,9,12-13H2,1-6H3,(H2,29,34)(H,30,33)/b17-8+,19-14+/t16-,18+,23+,24+,25-,26+/m1/s1 SIXVFZKPBRDLQR-LRFOCFGISA-N CO[C@H]1C[C@H](C)Cc2cc(ccc2O)NC(=O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/C NPC139519 C9H10O4 182.06 -1.438 2.01 -0.146 2 2 66.76 6 1 13 0 InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3 QNMANLUEFQNQCX-UHFFFAOYSA-N OCC(=O)c1ccc(c(c1)OC)O NPC139540 C25H22O8 450.13 -2.9219 3.33 2.151 2 6 147.68 8 5 33 1 InChI=1S/C25H22O8/c26-17-3-1-11(5-21(17)30)13-7-16-15(8-19(13)28)20(29)10-23-25(16)14(9-24(32)33-23)12-2-4-18(27)22(31)6-12/h1-6,10,13-14,19,26-31H,7-9H2/t13-,14+,19-/m1/s1 DKTDHUGOEJFFSN-BIENJYKASA-N O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)C[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O NPC139545 C19H32O2 292.24 0.1531 3.33 7.859 2 0 26.3 16 0 21 2 InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10- DVWSXZIHSUZZKJ-YSTUJMKBSA-N CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC NPC139548 C10H8O4 192.04 -0.2421 2.12 1.088 1 1 55.76 3 2 14 0 InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 SYTYLPHCLSSCOJ-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1O NPC139554 C16H18O5 290.12 0.1294 2.67 0.999 2 2 75.99 9 2 21 0 InChI=1S/C16H18O5/c1-8(2)5-10(17)15-13(20-4)7-12(19)14-11(18)6-9(3)21-16(14)15/h6-7,10,17,19H,1,5H2,2-4H3 NECCMSLPKRWTRS-UHFFFAOYSA-N COc1cc(O)c2c(c1C(CC(=C)C)O)oc(cc2=O)C NPC139566 C20H28O2 300.21 2.2363 3.44 5.353 2 0 26.3 6 3 22 1 InChI=1S/C20H28O2/c1-6-13(2)8-9-15-14(3)12-16-17-19(15,4)10-7-11-20(17,5)18(21)22-16/h6,8,15-17H,1,3,7,9-12H2,2,4-5H3/b13-8+/t15-,16+,17+,19+,20-/m0/s1 ZOWGCPFSPASCRH-PHTDPNITSA-N C=C/C(=C/C[C@H]1C(=C)C[C@@H]2[C@@H]3[C@]1(C)CCC[C@]3(C)C(=O)O2)/C NPC139569 C16H32O 240.25 -3.8856 3.11 7.456 1 0 12.53 14 1 17 2 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3 DSZTYVZOIUIIGA-UHFFFAOYSA-N CCCCCCCCCCCCCCC1OC1 NPC139570 C30H46O5 486.33 0.9168 4.21 5.293 5 3 94.83 11 5 35 1 InChI=1S/C30H46O5/c1-25(2)10-12-30(24(34)35)13-11-28(6)17(18(30)15-25)14-19(31)23-27(5)9-8-21(33)26(3,4)22(27)20(32)16-29(23,28)7/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20+,21-,22-,23+,27-,28+,29+,30-/m0/s1 NWYZSLIMGFTIHU-RZBIXZALSA-N O=C1C=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1[C@@H](C2)O)(C)C)O)C)C)C(=O)O NPC139571 C31H28O15 640.14 -4.6739 3.22 1.268 8 8 242.13 18 5 46 1 InChI=1S/C31H28O15/c1-42-20-9-14(4-6-17(20)34)29-30(26(39)24-19(36)10-15(32)11-21(24)44-29)46-31-28(41)27(40)25(38)22(45-31)12-43-23(37)7-3-13-2-5-16(33)18(35)8-13/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25+,27+,28-,31+/m1/s1 WSOXPMMZVRFANO-OVIBHWRASA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O NPC139585 C35H57NO7 603.41 -0.3501 4.43 7.902 8 4 128.81 19 5 43 1 InChI=1S/C35H57NO7/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-23-17-24(39)13-16-35(23,28(25)14-15-34(26,27)5)19-42-33-30(36-22(4)38)32(41)31(40)29(18-37)43-33/h17,20-21,25-33,37,40-41H,6-16,18-19H2,1-5H3,(H,36,38)/t21-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-/m1/s1 OMPQSPGHKZSGNM-PFIOMJMKSA-N OC[C@H]1O[C@@H](OC[C@]23CCC(=O)C=C2CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)N=C(O)C NPC139595 C23H28O5 384.19 0.6859 3.44 4.024 2 0 53.99 9 4 28 0 InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19+/m1/s1 KEWWSURXGADRPV-VPZZIHKRSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](OC)[C@@H]([C@H](O1)C)C NPC139617 C10H12O3 180.08 -0.493 2.23 1.135 1 2 49.69 6 1 13 0 InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ JMFRWRFFLBVWSI-NSCUHMNNSA-N OC/C=C/c1ccc(c(c1)OC)O NPC139634 C14H18O5 266.12 -2.3231 2.45 1.892 3 3 86.99 4 2 19 0 InChI=1S/C14H18O5/c1-8-5-10(15)4-2-3-9-6-11(16)7-12(17)13(9)14(18)19-8/h6-8,10,15-17H,2-5H2,1H3/t8-,10-/m1/s1 MQAGIKOTEWULFX-PSASIEDQSA-N O[C@@H]1CCCc2cc(O)cc(c2C(=O)O[C@@H](C1)C)O NPC139658 C9H13N 135.10 -0.0509 2.34 3.512 1 1 12.03 4 1 10 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 NPC139683 C46H46O10 758.31 2.2079 5.42 7.333 1 5 159.05 22 7 56 1 InChI=1S/C46H46O10/c1-22(2)8-12-26-35(47)17-16-30-42(26)54-21-34-31-19-33(39(50)28(13-9-23(3)4)43(31)55-45(30)34)41(52)38-32-20-37(49)40(51)29(14-10-24(5)6)44(32)56-46(38)27-15-11-25(53-7)18-36(27)48/h8-11,15-20,34,45,47-51H,12-14,21H2,1-7H3/t34-,45-/m0/s1 PVSGPDNIJGJLPD-LEEIDUJMSA-N COc1ccc(c(c1)O)c1oc2c(c1C(=O)c1cc3[C@@H]4COc5c([C@@H]4Oc3c(c1O)CC=C(C)C)ccc(c5CC=C(C)C)O)cc(c(c2CC=C(C)C)O)O NPC139692 C20H30O4 334.21 0.4382 3.22 3.877 4 2 66.76 8 3 24 0 InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1 GVRNTWSGBWPJGS-YSDSKTICSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C NPC139699 C36H49NO17 767.30 -4.9303 3.44 0.804 16 10 279.27 26 5 54 3 InChI=1S/C36H49NO17/c1-17-25(41)32(53-34-30(46)28(44)26(42)22(15-38)51-34)33(54-35-31(47)29(45)27(43)23(16-39)52-35)36(49-17)50-21-10-5-19(6-11-21)13-14-37-24(40)12-7-18-3-8-20(48-2)9-4-18/h3-12,17,22-23,25-36,38-39,41-47H,13-16H2,1-2H3,(H,37,40)/b12-7-/t17-,22+,23+,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1 YRGVFOFEUQMGQT-RVCDFQGCSA-N COc1ccc(cc1)/C=CC(=NCCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC139712 C19H32O4 324.23 0.0124 3.11 3.927 4 1 55.76 15 1 23 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 NPC139717 C15H24 204.19 3.3746 3.11 5.551 0 0 0 7 1 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1 XZRVRYFILCSYSP-HNNXBMFYSA-N CC(=CCCC(=C)[C@@H]1CCC(=CC1)C)C NPC139724 C27H46O4 434.34 -0.1802 3.99 5.274 4 4 80.92 13 4 31 1 InChI=1S/C27H46O4/c1-15(2)22(29)7-6-16(3)20-14-24(31)25-18-13-23(30)21-12-17(28)8-10-26(21,4)19(18)9-11-27(20,25)5/h6-7,15-25,28-31H,8-14H2,1-5H3/b7-6+/t16-,17+,18-,19+,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 PNJDDNGAXOYFJN-JMNWVQTPSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H](O)C[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)O)C)C)C NPC139763 C15H13NO2 239.09 1.3713 2.78 3.297 3 1 50.19 4 3 18 0 InChI=1S/C15H13NO2/c1-7-4-5-10-8(2)6-16-13-9(3)14(17)15(18)11(7)12(10)13/h4-6,17H,1-3H3 GSWNGVOZZZCECM-UHFFFAOYSA-N OC1=C(C)c2ncc(c3c2c(C1=O)c(C)cc3)C NPC139765 C20H34O6 370.24 -1.8404 3 0.335 6 6 121.38 10 4 26 1 InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3 BWMFRQKICHXLSH-UHFFFAOYSA-N OC1CC23CC(C(C2O)CCC3C(C2C1(O)C(C)(C)C(C2)O)(C)O)(C)O NPC139774 C36H52Br4O6 896.05 -0.7332 4.32 10.924 2 6 121.38 20 2 46 2 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 BrC(CCC[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(Br)Br)Br NPC139776 C6H6N4O3 182.04 -1.2654 1.35 -1.294 4 3 104.29 4 2 13 0 InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) YHNNPKUFPWLTOP-UHFFFAOYSA-N Oc1nc(O)c2c(n1)nc(n2C)O NPC139778 C25H41NO6 451.29 -3.0063 3.44 0.264 7 2 80.62 13 6 32 0 InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1 DBODJJZRZFZBBD-RIVIBFSZSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC NPC139782 C38H73NO8 671.53 -8.4256 4.65 12.182 9 6 152.2 39 1 47 3 InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(42)39-31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)32(41)27-25-23-21-19-17-14-12-10-8-6-4-2/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25+/t31-,32+,33+,35+,36-,37+,38+/m0/s1 MRQVBTPSVJFXHV-ONXCDSSJSA-N CCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC139783 C36H36N2O5 576.26 -0.0827 4.65 5.191 2 1 63.63 7 8 43 1 InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1 DQIJJKSVYLLDQW-WUFINQPMSA-N COc1cc2CCN([C@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C NPC139785 C20H32O 288.25 2.9553 3.55 5.984 1 0 9.23 5 3 21 1 InChI=1S/C20H32O/c1-7-18(4)11-10-17-19(5)12-8-14(2)15(3)16(19)9-13-20(17,6)21-18/h7,14,16-17H,1,3,8-13H2,2,4-6H3/t14-,16+,17-,18-,19+,20-/m1/s1 SMOMBYDUUJOWKC-ZIDVSRPDSA-N C=C[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CC[C@H](C1=C)C NPC139813 C17H16O4 284.10 -0.4666 2.89 3.802 1 1 55.76 8 2 21 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 NPC139838 C20H24O8 392.15 -0.5072 2.78 -0.152 8 2 118.12 8 5 28 0 InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 QUSNLLJZMPVTTC-ZDHOEGKISA-N C/C=C(C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C NPC139839 C17H14O5 298.08 -0.3351 2.78 2.622 1 2 75.99 6 3 22 0 InChI=1S/C17H14O5/c1-21-16-8-11-7-12(6-10-2-4-13(18)5-3-10)17(20)22-15(11)9-14(16)19/h2-5,7-9,18-19H,6H2,1H3 AEFXNURLAGMDLH-UHFFFAOYSA-N COc1cc2cc(Cc3ccc(cc3)O)c(=O)oc2cc1O NPC13985 C24H24O9 456.14 -1.1215 3.11 1.999 4 0 98.75 10 5 33 0 InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21+,22-/m0/s1 SASVNKPCTLROPQ-RGXPITOMSA-N COc1c(OC)cc(cc1OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)C NPC139857 C11H17N3O6 287.11 -2.3565 1.68 -0.944 9 7 147.29 5 1 20 1 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 C15H18N4O5 334.13 -1.3382 2.12 -0.252 9 4 147.88 8 4 24 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 CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@H]1COC(=N)O)C(=O)C(=C(C2=O)C)N NPC139876 C24H26O6 410.17 -0.7556 3.44 4.93 2 0 67.13 12 4 30 0 InChI=1S/C24H26O6/c1-4-15(2)24(25)27-9-5-6-16-10-18-13-20(30-23(18)22(11-16)26-3)17-7-8-19-21(12-17)29-14-28-19/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m0/s1 MGCSMWCSVJYFBV-HNNXBMFYSA-N CC[C@@H](C(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2)C NPC13989 C83H128O43 1812.78 -11.2188 5.86 -0.716 42 24 676.57 58 14 126 3 InChI=1S/C83H128O43/c1-29-46(91)55(100)65(123-69-58(103)47(92)35(89)27-110-69)74(112-29)111-28-40-52(97)57(102)66(124-72-61(106)54(99)49(94)37(24-85)115-72)75(118-40)120-44-17-18-80(7)41(79(44,5)6)16-19-81(8)42(80)15-14-32-33-20-78(3,4)45(119-68(108)31-12-10-11-13-34(31)88)22-83(33,43(90)21-82(32,81)9)77(109)126-76-67(56(101)50(95)38(25-86)117-76)125-73-62(107)64(122-71-60(105)53(98)48(93)36(23-84)114-71)63(30(2)113-73)121-70-59(104)51(96)39(26-87)116-70/h10-14,29-30,33,35-67,69-76,84-107H,15-28H2,1-9H3/t29-,30+,33+,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63+,64+,65-,66-,67-,69+,70+,71+,72+,73+,74-,75+,76+,80+,81-,82-,83-/m1/s1 LSDHKFVHNGZFOG-GWCHSLTQSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)c4ccccc4O)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]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)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 NPC139891 C9H6O2 146.04 0.27 2.23 2.706 1 0 26.3 0 2 11 0 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N O=c1ccc2c(o1)cccc2 NPC139894 C42H66O16 826.44 -2.955 4.32 2.335 16 9 262.36 24 7 58 2 InChI=1S/C42H66O16/c1-37(35(52)54-6)11-13-42(36(53)58-34-31(51)29(49)28(48)24(17-43)56-34)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(57-33-30(50)27(47)23(46)18-55-33)39(3,19-44)25(38)9-10-41(26,40)5/h7,21-34,43-51H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1 XPZGXZBKRPZWMJ-IUYHOEDPSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@@H]([C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)(C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC139901 C19H18O 262.14 0.6623 3.44 8.589 1 0 17.07 6 2 20 1 InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+ OWMJDOUOHDOUFG-FNCQTZNRSA-N O=C(CCc1ccccc1)/C=C/C=C/c1ccccc1 NPC13991 C10H16 136.13 1.5162 2.56 4.177 0 0 0 3 1 10 0 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N CC1=CCC2CC1C2(C)C NPC139946 C24H32O3 368.24 3.2659 3.77 7.086 2 1 46.53 9 2 27 1 InChI=1S/C24H32O3/c1-18-6-5-7-19(2)16-22(17-24(3,4)15-14-18)27-23(26)13-10-20-8-11-21(25)12-9-20/h7-14,22,25H,5-6,15-17H2,1-4H3/b13-10+,18-14+,19-7+/t22-/m0/s1 SPBVSJHMHZCQRT-WEOKXERDSA-N O=C(O[C@H]1C/C(=C/CC/C(=C/CC(C1)(C)C)/C)/C)/C=C/c1ccc(cc1)O NPC139966 C18H22O9 382.13 -3.087 2.45 -1.112 6 6 156.91 11 3 27 1 InChI=1S/C18H22O9/c1-6(2)9-3-7(20)12-10(26-9)4-8(21)13(15(12)23)18-17(25)16(24)14(22)11(5-19)27-18/h3-4,6,11,14,16-19,21-25H,5H2,1-2H3/t11-,14-,16+,17-,18+/m1/s1 NSNHBTNFVNVELM-PWUYNPNPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C(C)C NPC139976 C23H26O9 446.16 -2.0805 3 0.645 5 5 138.07 9 5 32 0 InChI=1S/C23H26O9/c1-9-17(26)10(2)21-16-14(7-13(29-20(9)16)11-3-5-12(25)6-4-11)30-22-19(28)18(27)15(8-24)31-23(22)32-21/h3-6,13-15,18-19,22-28H,7-8H2,1-2H3/t13-,14-,15+,18+,19-,22+,23-/m0/s1 IAQOOCVBIITHOV-USLXRMLJSA-N OC[C@H]1O[C@H]2Oc3c4[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)C[C@H](Oc4c(c(c3C)O)C)c1ccc(cc1)O NPC14001 C25H24O6 420.16 0.9046 3.55 4.785 2 3 96.22 10 4 31 0 InChI=1S/C25H24O6/c1-13(2)5-10-17-23-16(11-12-25(3,4)31-23)19(27)18-20(28)21(29)22(30-24(17)18)14-6-8-15(26)9-7-14/h5-9,11-12,26-27,29H,10H2,1-4H3 GMVWMCZZGCSTMK-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C NPC14002 C13H20O 192.15 2.2521 2.78 4.103 1 0 17.07 6 1 14 0 InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ UZFLPKAIBPNNCA-BQYQJAHWSA-N CC(=O)/C=C/C1C(=CCCC1(C)C)C NPC140021 C33H40O7 548.28 1.6243 4.32 4.674 7 2 110.13 16 5 40 0 InChI=1S/C33H40O7/c1-7-18(2)30(37)39-29-20(4)32(38)24-13-19(3)27(36)23(24)14-22(17-34)15-25(32)28-31(5,6)33(28,29)40-26(35)16-21-11-9-8-10-12-21/h7-13,15,20,23-25,28-29,34,38H,14,16-17H2,1-6H3/b18-7+/t20-,23-,24-,25+,28-,29-,32+,33-/m1/s1 QQWKSYBTCMDQAG-WJGWMERZSA-N C/C=C(/C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)Cc1ccccc1)C2(C)C)CO)C)C NPC140045 C35H48O17 740.29 -3.4178 3.44 -0.947 17 7 265.27 23 6 52 2 InChI=1S/C35H48O17/c1-7-14(32(3,4)46)8-19(37)52-25-27-34-12-48-35(27,31(45)47-6)28(43)24(42)26(34)33(5)10-16(20(38)13(2)15(33)9-18(34)51-29(25)44)49-30-23(41)22(40)21(39)17(11-36)50-30/h8,10,13,15,17-18,21-28,30,36,39-43,46H,7,9,11-12H2,1-6H3/b14-8+/t13-,15-,17+,18+,21+,22-,23+,24+,25+,26+,27+,28-,30+,33-,34+,35-/m0/s1 BZHBPAJGRSEIHP-VHQGUAROSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(O)(C)C)CC)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC14005 C22H25NO6 399.17 -0.4721 3.11 1.463 4 1 86.58 11 3 29 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 C28H38O6 470.27 0.6416 3.88 3.987 6 2 96.36 9 6 34 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 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 NPC14007 C18H16O4 296.10 -0.514 3 3.419 1 2 66.76 8 2 22 0 InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+ QVRYUUYYIWAQHV-LUZURFALSA-N COc1cc(/C=C/C(=O)/C=C/c2ccc(cc2)O)ccc1O NPC140092 C36H54O13 694.36 -3.2295 3.99 1.416 13 5 190.67 16 7 49 1 InChI=1S/C36H54O13/c1-18-32(49-33-31(42)30(41)29(40)26(15-37)48-33)25(44-3)14-28(46-18)47-21-6-10-35(17-38)20(13-21)4-5-24-23(35)7-9-34(2)22(8-11-36(24,34)43)19-12-27(39)45-16-19/h12,17-18,20-26,28-33,37,40-43H,4-11,13-16H2,1-3H3/t18-,20+,21+,22-,23+,24-,25+,26-,28+,29-,30+,31-,32+,33+,34-,35-,36+/m1/s1 CSVNMGCNZRUZHN-UMPKUIGKSA-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)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC140118 C24H26O5 394.18 0.4938 3.55 4.915 5 1 80.67 9 3 29 0 InChI=1S/C24H26O5/c1-15-11-21(29-22(28)10-9-17-7-5-4-6-8-17)24(3)19(14-26)18(13-25)12-20(27)23(24)16(15)2/h4-10,12-15,19-21,23,27H,2,11H2,1,3H3/b10-9+/t15-,19-,20+,21+,23+,24-/m0/s1 OKDTYBVVAITUOQ-XRFYGIFGSA-N O=C[C@H]1C(=C[C@H]([C@@H]2[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H](C2=C)C)O)C=O NPC140120 C23H22O5 378.15 0.1944 3.44 5.574 2 1 72.83 7 4 28 1 InChI=1S/C23H22O5/c1-4-16(24)19-20(26)18-15(13-8-6-5-7-9-13)12-17(25)27-21(18)14-10-11-23(2,3)28-22(14)19/h5-9,12,26H,4,10-11H2,1-3H3 SXMWAVZXRLTFTM-UHFFFAOYSA-N CCC(=O)c1c(O)c2c(cc(=O)oc2c2c1OC(C)(C)CC2)c1ccccc1 NPC140133 C27H36O5 440.26 0.8138 3.88 3.727 4 3 86.99 9 5 32 0 InChI=1S/C27H36O5/c1-14-10-17(28)22-23-19(12-20-25(2,3)21(29)8-9-26(20,22)4)32-18-7-6-15(24(30)31)11-16(18)13-27(14,23)5/h6-7,11,14,17,19-21,28-29H,8-10,12-13H2,1-5H3,(H,30,31)/t14-,17+,19-,20-,21-,26-,27-/m1/s1 MJJYRBWVKARFOM-FORJUWHVSA-N O[C@H]1C[C@@H](C)[C@@]2(C3=C1[C@]1(C)CC[C@H](C([C@H]1C[C@H]3Oc1c(C2)cc(cc1)C(=O)O)(C)C)O)C NPC140151 C21H24O11 452.13 -3.412 2.56 0.456 7 7 186.37 15 3 32 1 InChI=1S/C21H24O11/c22-12-3-1-10(2-4-12)5-6-30-21-19(28)18(27)17(26)15(32-21)9-31-20(29)11-7-13(23)16(25)14(24)8-11/h1-4,7-8,15,17-19,21-28H,5-6,9H2/t15-,17-,18+,19-,21-/m1/s1 BHUHTEAJYSUNLI-PEVLUNPASA-N Oc1ccc(cc1)CCO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC14022 C13H12O5 248.07 -1.0259 2.34 0.914 3 0 53.99 1 4 18 0 InChI=1S/C13H12O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12H,4-6H2/t8-,9-,12-/m0/s1 MUJSDHOMVUBTSP-AUTRQRHGSA-N O=C1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC140229 C10H18O4 202.12 -1.2084 2.12 2.654 4 0 52.6 11 0 14 0 InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 JKRZOJADNVOXPM-UHFFFAOYSA-N CCCCOC(=O)C(=O)OCCCC NPC140233 C20H32O 288.25 3.1466 3.55 6.534 1 0 12.53 5 3 21 1 InChI=1S/C20H32O/c1-14(2)16-9-12-19(4)11-8-15(3)6-7-18-20(5,21-18)13-10-17(16)19/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,18+,19+,20+/m1/s1 QYPBSHVQNJCZQA-SJCKPFSWSA-N C/C/1=CC[C@@]2(C)CC[C@@H]([C@@H]2CC[C@]2([C@H](CC1)O2)C)C(=C)C NPC140242 C20H28O6 364.19 -2.1636 3 -0.702 6 4 115.06 7 4 26 0 InChI=1S/C20H28O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h11-15,17,21,23-24,26H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+,17+,18+,19+,20-/m0/s1 VPRDWKJWOJFIQB-IRSUTTNJSA-N OC[C@@]1(C)[C@@H](O)CC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2CC(=O)[C@H]([C@H]1O)C(=C)C3=O)C NPC140251 C24H35NO4 401.26 0.8615 3.55 3.944 5 3 90.12 10 3 29 0 InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1 GCIKKGSNXSCKCP-QYNSZGEFSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(C)/CC[C@@H]([C@@H](/C=C/C2=O)O)O)C)O)C NPC140277 C28H38O11 550.24 -0.6153 3.33 2.915 11 0 144.03 18 4 39 2 InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1 KBIJVGBQDPMKKO-BAOLRMIKSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1[C@@H](CC[C@@]12CO1)OC(=O)C)(C)C[C@@H](C1=CC(=O)OC1)OC(=O)C)C NPC140284 C41H38N12O14S5 1082.12 -0.5324 2.56 0.649 25 13 573.25 25 7 72 2 InChI=1S/C41H38N12O14S5/c1-12(30(42)59)43-31(60)18-9-71-39(48-18)26-22(56)5-15-25(50-26)17-7-69-37(45-17)16(6-54)44-32(61)19-10-72-40(49-19)27(28(57)29(58)41(65)66)53-34(63)21-11-70-38(47-21)24(14(3)67-4)52-35(64)23(13(2)55)51-33(62)20-8-68-36(15)46-20/h5,7-11,13,16,23,27-29,54-58H,1,6H2,2-4H3,(H2,42,59)(H,43,60)(H,44,61)(H,51,62)(H,52,64)(H,53,63)(H,65,66)/b24-14+/t13-,16+,23+,27+,28+,29+/m1/s1 ORMJUQMAZVTCKY-HKMCHCEXSA-N CO/C(=C1/N=C(O)[C@@H](N=C(O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)[C@@H](N=C(c2nc([C@@H](N=C(c3nc1sc3)O)[C@@H]([C@@H](C(=O)O)O)O)sc2)O)CO)c1scc(n1)C(=NC(=C)C(=N)O)O)[C@H](O)C)/C NPC140287 C24H32O6 416.22 2.9865 3.44 3.394 6 0 78.9 9 2 30 0 InChI=1S/C24H32O6/c1-14-7-8-22-17(4)24(27)30-23(22)13-16(3)12-21(29-19(6)26)11-15(2)10-20(9-14)28-18(5)25/h9,11,13,20-23H,4,7-8,10,12H2,1-3,5-6H3/b14-9+,15-11+,16-13+/t20-,21-,22-,23+/m1/s1 DLHXLPYBWGMTLH-FMBDEMQVSA-N CC(=O)O[C@@H]1/C=C(C)/C[C@H](OC(=O)C)/C=C(C)/CC[C@H]2[C@H](/C=C(/C1)C)OC(=O)C2=C NPC140296 C14H13NO4 259.08 -0.3095 2.45 1.624 1 0 53.72 6 3 19 0 InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3 SHAVHFJCSQWTFF-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1 NPC14030 C27H22O18 634.08 -5.5485 2.45 -1.779 9 11 310.66 14 5 45 1 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 O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O NPC140300 C24H39NO2 373.30 0.8875 3.77 3.982 3 1 32.7 10 4 27 0 InChI=1S/C24H39NO2/c1-15(25(4)5)18-9-10-19-17-8-7-16-13-22(27-6)21(26)14-24(16,3)20(17)11-12-23(18,19)2/h7,9,15,17,19-22,26H,8,10-14H2,1-6H3/t15-,17-,19-,20-,21-,22+,23+,24-/m0/s1 NGSWUPZJKYFTDE-FADSCHIBSA-N CO[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CC=C1[C@@H](N(C)C)C)C NPC140311 C32H44N2O8 584.31 -2.6202 3.88 3.018 10 3 130.28 16 7 42 0 InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23?,24?,25+,26?,27+,29-,30+,31+,32+/m1/s1 NWBWCXBPKTTZNQ-GZGPSRNVSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](CC23)[C@@]1(O)C[C@@H]([C@H]2CC4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C NPC140327 C18H37NO6S 395.23 -3.8809 2.56 3.214 7 4 138.46 22 0 26 1 InChI=1S/C18H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(25-26(22,23)24)18(21)16(19)15-20/h12-13,16-18,20-21H,2-11,14-15,19H2,1H3,(H,22,23,24)/b13-12+/t16-,17+,18-/m1/s1 XJZGUAOGZWCCNE-KXZRJNSZSA-N CCCCCCCCCCC/C=C/C[C@@H]([C@@H]([C@@H](CO)N)O)OS(=O)(=O)O NPC140346 C52H70O8 822.51 1.9224 6.3 13.665 4 3 122.52 15 10 60 1 InChI=1S/C52H70O8/c1-45-19-9-21-49(5,43(54)55)38(45)15-23-47(3)36(45)17-25-51(7)40(47)28-30-27-31(11-13-34(30)59-51)58-35-14-12-33(53)42-32(35)29-41-48(4)24-16-39-46(2,20-10-22-50(39,6)44(56)57)37(48)18-26-52(41,8)60-42/h11-14,27,36-41,53H,9-10,15-26,28-29H2,1-8H3,(H,54,55)(H,56,57)/t36-,37+,38-,39+,40+,41-,45-,46+,47-,48+,49+,50-,51+,52-/m1/s1 OXOKBMWJPXOARP-AUOHOLHDSA-N Oc1ccc(c2c1O[C@]1(C)CC[C@@H]3[C@]([C@H]1C2)(C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)Oc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O NPC140359 C9H13NO2 167.09 -0.9948 2.12 0.66 1 2 55.48 6 1 12 0 InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 DIVQKHQLANKJQO-UHFFFAOYSA-N NCCc1ccc(c(c1)OC)O NPC140389 C4H10O2 90.07 -0.9188 1.68 -0.288 2 2 40.46 5 0 6 0 InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 OWBTYPJTUOEWEK-UHFFFAOYSA-N CC(C(O)C)O NPC140409 C30H39ClO14 658.20 -0.4592 3.11 1.012 14 1 190.56 19 4 45 1 InChI=1S/C30H39ClO14/c1-12-9-10-19(40-14(3)32)28(8)22(26(44-18(7)36)30(38)13(2)27(37)45-23(30)20(12)31)29(11-39-29)25(43-17(6)35)21(41-15(4)33)24(28)42-16(5)34/h13,19-26,38H,1,9-11H2,2-8H3/t13-,19-,20-,21+,22+,23-,24-,25+,26-,28+,29-,30-/m0/s1 RVARBBKIGSFITE-BRDFTBFESA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@]2(C)[C@H](CCC(=C)[C@@H]([C@H]3[C@@]([C@H]([C@H]2[C@@]2([C@@H]1OC(=O)C)OC2)OC(=O)C)(O)[C@@H](C)C(=O)O3)Cl)OC(=O)C NPC14044 C24H40O4 392.29 3.9796 3.66 6.503 4 1 55.76 15 2 28 1 InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21-,24-/m0/s1 ZJKZMXQQSDVDLA-NCFLSLSRSA-N C/C(=CCC[C@@]1(C)CC[C@H](OO1)[C@@H](C(=O)O)C)/CCC1=C(C)CCCC1(C)C NPC140446 C36H64O10 656.45 -1.6887 4.32 4.084 10 8 180.3 24 5 46 1 InChI=1S/C36H64O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h19-30,37-44H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36+/m0/s1 LTEPQNJXCFBNEO-BIYWFNTMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCCC(O)(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC140501 C20H34O2 306.26 3.7134 3.44 4.287 2 2 40.46 17 0 22 1 InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- SUWYPNNPLSRNPS-UNTSEYQFSA-N OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)CO)C NPC140502 C24H28O10 476.17 -2.1821 3 1.685 7 5 155.14 16 3 34 0 InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)26)5-9-20(27)33-13-19-21(28)22(29)23(30)24(34-19)32-11-10-14-2-6-16(25)7-3-14/h2-9,12,19,21-26,28-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22+,23-,24-/m1/s1 UPASGSSMBIZMDX-WNENLGFLSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O NPC140521 C30H42O5 482.30 -3.2383 4.21 10.236 1 3 86.99 22 2 35 2 InChI=1S/C30H42O5/c1-24(31)35-30-21-26(20-29(34)23-30)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-25-18-27(32)22-28(33)19-25/h2-3,18-23,32-34H,4-17H2,1H3/b3-2- CATXXSJNZBRPTC-IHWYPQMZSA-N CC(=O)Oc1cc(CCCCCCC/C=CCCCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC140543 C17H18O7 334.11 -0.0189 2.56 1.026 7 0 91.43 4 4 24 0 InChI=1S/C17H18O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,10-14H,1,5-6H2,2-3H3/t10-,11-,12+,13-,14+,17+/m1/s1 SLIMCFUYVZKJTC-WFTXNEMLSA-N CC(=O)O[C@@H]1C[C@H]2O[C@@]2(C)C[C@H]2[C@H]([C@H]3C=C1C(=O)O3)C(=C)C(=O)O2 NPC140561 C40H56O14 760.37 -2.8062 4.32 6.327 14 3 193.58 16 4 54 2 InChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3/b21-19+,24-6+/t25-,28+,29-,32+,33+,34-,35-,36-,37-,39+,40+/m1/s1 JMFPDJPZDSGILZ-PRDJDGSESA-N CCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]([C@@H]3O)O)[C@H](O)[C@H]([C@@H]2OC(=O)/C=C/c1ccccc1)OC(=O)/C(=C/C)/C NPC140577 C19H23NO3 313.17 0.0604 3.11 0.856 4 1 41.93 5 5 23 0 InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1 OGDVEMNWJVYAJL-LEPYJNQMSA-N CCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C NPC140591 C20H22O7 374.14 1.0066 2.89 1.1 7 1 99.13 8 3 27 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-BVPXTQGSSA-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 NPC140619 C9H8O6S 244.00 -0.3878 1.68 0.589 5 2 109.28 6 1 16 0 InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+ OYDCCWNLILCHDJ-ZZXKWVIFSA-N OC(=O)/C=C/c1ccc(cc1)OS(=O)(=O)O NPC140685 C31H48N2O 464.38 2.3049 4.54 6.731 3 0 32.67 11 5 34 1 InChI=1S/C31H48N2O/c1-19(2)21-14-17-32-27(21)18-20(3)23-10-11-24-22-8-9-26-29(34)28(33(6)7)13-16-31(26,5)25(22)12-15-30(23,24)4/h8,20,23-26,28H,9-18H2,1-7H3/t20-,23-,24+,25+,26+,28+,30-,31-/m1/s1 RJYWZXYQLMDAPM-DKPJALMGSA-N C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2=O)N(C)C)CC1=NCCC1=C(C)C NPC140688 C10H12O2 164.08 0.5161 2.34 2.301 1 0 30.21 5 1 12 0 InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+ XEYCZVQIOJGCNL-ONEGZZNKSA-N CC(/C=C/C(=O)c1cocc1)C NPC140722 C20H22O9 406.13 -2.747 2.67 1.799 7 5 145.91 12 3 29 0 InChI=1S/C20H22O9/c21-9-12-8-13(23)6-7-14(12)27-20-18(17(25)16(24)15(10-22)28-20)29-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 OKUXNMMTKMWVBG-BFMVXSJESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2CO)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 NPC140723 C30H44O4 468.32 3.1912 4.32 5.331 4 1 6