 | | E6J | | 表記: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one | | 組成式: | C33 H42 N2 O5 | | SMILES: | C2(Cc3cc(OCCCCOc1cc(cc(c1)COC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O | | InChi: | InChI=1S/C33H42N2O5/c1-23(2)27-10-6-9-25(14-27)20-34-21-32(36)31-18-24-8-7-11-29(16-24)39-12-4-5-13-40-30-17-26(22-38-3)15-28(19-30)33(37)35-31/h6-11,14-17,19,23,31-32,34,36H,4-5,12-13,18,20-22H2,1-3H3,(H,35,37)/t31-,32+/m0/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one |
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 | | E6M | | 表記: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one | | 組成式: | C32 H49 N3 O3 | | SMILES: | C2(CC(CCCCCCCNc1cc(cc(c1)COC)C(N2)=O)C)C(CNCc3cc(ccc3)C(C)C)O | | InChi: | InChI=1S/C32H49N3O3/c1-23(2)27-13-10-12-25(16-27)20-33-21-31(36)30-15-24(3)11-8-6-5-7-9-14-34-29-18-26(22-38-4)17-28(19-29)32(37)35-30/h10,12-13,16-19,23-24,30-31,33-34,36H,5-9,11,14-15,20-22H2,1-4H3,(H,35,37)/t24-,30+,31-/m1/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (10R,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
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 | | E6P | | 表記: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one | | 組成式: | C28 H41 Cl N4 O3 | | SMILES: | c2(nc1NCCCCOCCC(CC(NC(c(c1)c2)=O)C(CNCc3cc(ccc3)C(C)C)O)C)Cl | | InChi: | InChI=1S/C28H41ClN4O3/c1-19(2)22-8-6-7-21(14-22)17-30-18-25(34)24-13-20(3)9-12-36-11-5-4-10-31-27-16-23(28(35)32-24)15-26(29)33-27/h6-8,14-16,19-20,24-25,30,34H,4-5,9-13,17-18H2,1-3H3,(H,31,33)(H,32,35)/t20-,24+,25-/m1/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one |
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 | | E6S | | 表記: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione | | 組成式: | C29 H49 N3 O4 | | SMILES: | C2(N(C(CCCCCCCCC(C)CC(C(O)(CNCc1cc(ccc1)C(C)C)O)NC2=O)=O)C)C | | InChi: | InChI=1S/C29H49N3O4/c1-21(2)25-15-12-14-24(18-25)19-30-20-29(35,36)26-17-22(3)13-10-8-6-7-9-11-16-27(33)32(5)23(4)28(34)31-26/h12,14-15,18,21-23,26,30,35-36H,6-11,13,16-17,19-20H2,1-5H3,(H,31,34)/t22-,23+,26+/m1/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione |
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 | | E6V | | 表記: | (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione | | 組成式: | C33 H55 N3 O4 | | SMILES: | C1(N(C(CCCCCCCCC(CC(NC1=O)C(CNC2CC(C)(C)Oc3c2cc(cc3)C(C)C)O)C)=O)C)C | | InChi: | InChI=1S/C33H55N3O4/c1-22(2)25-16-17-30-26(19-25)28(20-33(5,6)40-30)34-21-29(37)27-18-23(3)14-12-10-8-9-11-13-15-31(38)36(7)24(4)32(39)35-27/h16-17,19,22-24,27-29,34,37H,8-15,18,20-21H2,1-7H3,(H,35,39)/t23-,24+,27+,28+,29-/m1/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione |
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 | | E6Y | | 表記: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione | | 組成式: | C31 H51 N3 O4 | | SMILES: | C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(ccc2)C(C)(C)C)O)NC3=O)=O)C)C | | InChi: | InChI=1S/C31H51N3O4/c1-22-12-9-7-8-10-17-38-21-28(36)34(6)23(2)29(37)33-26(18-22)27(35)20-32-31(15-16-31)25-14-11-13-24(19-25)30(3,4)5/h11,13-14,19,22-23,26-27,32,35H,7-10,12,15-18,20-21H2,1-6H3,(H,33,37)/t22-,23+,26+,27-/m1/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione |
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 | | E74 | | 表記: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one | | 組成式: | C31 H40 N4 O3 | | SMILES: | C2(Cc3cc(CCCCNc1cc(cc(n1)OC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O | | InChi: | InChI=1S/C31H40N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h6-7,9-12,14-15,17-18,21,27-28,32,36H,4-5,8,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/t27-,28+/m0/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one |
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 | | E77 | | 表記: | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide | | 組成式: | C24 H30 N2 O6 | | SMILES: | C(C1Cc3cc(OCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)ccc3)(O)CO | | InChi: | InChI=1S/C24H30N2O6/c1-26(2)24(30)18-12-17-13-20(14-18)32-9-4-3-8-31-19-7-5-6-16(10-19)11-21(22(28)15-27)25-23(17)29/h5-7,10,12-14,21-22,27-28H,3-4,8-9,11,15H2,1-2H3,(H,25,29)/t21-,22-/m0/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide |
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 | | E7A | | 表記: | (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide | | 組成式: | C23 H36 N2 O5 | | SMILES: | C(C(C1CC(CCCCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O | | InChi: | InChI=1S/C23H36N2O5/c1-16-9-7-5-4-6-8-10-30-19-13-17(12-18(14-19)23(29)25(2)3)22(28)24-20(11-16)21(27)15-26/h12-14,16,20-21,26-27H,4-11,15H2,1-3H3,(H,24,28)/t16-,20+,21+/m1/s1 | | 定義日: | 2017-12-04 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide |
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 | | E7R | | 表記: | 1,3-dimethyl-7-propyl-purine-2,6-dione | | 組成式: | C10 H14 N4 O2 | | SMILES: | CCCn1cnc2N(C)C(=O)N(C)C(=O)c12 | | InChi: | InChI=1S/C10H14N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h6H,4-5H2,1-3H3 | | 定義日: | 2019-11-13 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | 1,3-dimethyl-7-propyl-purine-2,6-dione |
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 | | O3H | | 表記: | 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one | | 組成式: | C19 H21 N5 O S | | SMILES: | O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4 | | InChi: | InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25) | | 定義日: | 2020-01-22 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one |
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 | | O42 | | 表記: | 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide | | 組成式: | C18 H19 N3 O4 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3 | | InChi: | InChI=1S/C18H19N3O4S/c19-26(24,25)16-8-6-15(7-9-16)18(23)21-12-10-20(11-13-21)17(22)14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,19,24,25) | | 定義日: | 2020-01-28 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide |
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 | | F0C | | 表記: | 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline | | 組成式: | C17 H21 N O | | SMILES: | COc1ccc(CC2=NCCC3=C2CCCC3)cc1 | | InChi: | InChI=1S/C17H21NO/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17/h6-9H,2-5,10-12H2,1H3 | | 定義日: | 2020-03-02 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 | | 識別子（ID）: | 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline |
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 | | PQ5 | | 表記: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid | | 組成式: | C17 H16 N4 O4 | | SMILES: | OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3 | | InChi: | InChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H,18,20)(H,22,23) | | 定義日: | 2020-04-27 | | 最終更新日: | 2020-05-29 | | 公開日: | 2020-06-03 |
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 | | CMP | | 表記: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE | | 組成式: | C10 H12 N5 O6 P | | SMILES: | O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O | | InChi: | InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | | 別名: | CYCLIC AMP | | 定義日: | 1999-07-08 | | 最終更新日: | 2020-05-28 | | 識別子（ID）: | (2R,4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide |
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 | | HKS | | 表記: | 3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine | | 組成式: | C12 H16 N2 O6 S | | SMILES: | C(O)(C(N)Cc1cc(SCC(N)C(O)=O)c(c(c1)O)O)=O | | InChi: | InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7+/m0/s1 | | 別名: | 5-cysteinyl-3,4-dihydroxyphenylalanine | | 定義日: | 2018-07-10 | | 最終更新日: | 2020-05-27 | | 公開日: | 2019-05-22 | | 識別子（ID）: | 3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine |
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 | | HMT | | 表記: | (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine | | 組成式: | C29 H39 N O9 | | SMILES: | O=C(OC)CC(O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCOc2c3)C45)CCCC(O)(C)C | | InChi: | InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1 | | 別名: | Homoharringtonine | | 定義日: | 2009-02-16 | | 最終更新日: | 2020-05-27 | | 識別子（ID）: | (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine |
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 | | HYG | | 表記: | HYGROMYCIN B | | 組成式: | C20 H37 N3 O13 | | SMILES: | O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO | | InChi: | InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1 | | 別名: | HYGROMIX | | 定義日: | 2000-12-15 | | 最終更新日: | 2020-05-27 | | 識別子（ID）: | (2R,3'R,3aR,4S,4'R,5'R,6R,6'S,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)octahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-3',4',5',7-tetrol (non-preferred name) |
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 | | ISE | | 表記: | (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone | | 組成式: | C6 H10 O6 | | SMILES: | O=C1C(O)C(O)C(O)C(O)C1O | | InChi: | InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- | | 別名: | Inosose | | 定義日: | 2010-07-08 | | 最終更新日: | 2020-05-27 | | 識別子（ID）: | (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone |
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 | | OSC | | 表記: | (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE | | 組成式: | C34 H44 N6 O5 | | SMILES: | O=C(NC(C(=O)N1C3CC(O)CCC3CC1C(=O)NCCC2=CCN(C(=[N@H])N)C2)Cc4ccccc4)C(O)Cc5ccccc5 | | InChi: | InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25-,26+,27+,28-,29-,30+/m0/s1 | | 別名: | OSCILLARIN | | 定義日: | 2004-01-14 | | 最終更新日: | 2020-05-27 | | 識別子（ID）: | (2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-6-hydroxy-1-[(2R)-2-{[(2R)-2-hydroxy-3-phenylpropanoyl]amino}-3-phenylpropanoyl]octahydro-1H-indole-2-carboxamide (non-preferred name) |
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 | | GB0 | | 表記: | Bacteriochlorophyll g' | | 組成式: | C50 H58 Mg N4 O5 | | SMILES: | C(C=C(/C)CCC=C(CCC=C(/C)C)C)OC(CCC=4C5=C2C1=N7C(C(=C1C(C2C(=O)OC)=O)C)=Cc9c(c(c8C=C3N6=C(C(=C3CC)C)C=C(C=4C)N5[Mg]67n89)C)CC)=O | | InChi: | InChI=1S/C50H59N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37 | | 定義日: | 2017-08-11 | | 最終更新日: | 2020-05-27 | | 公開日: | 2017-09-06 | | 識別子（ID）: | [methyl 9,14-diethyl-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium |
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 | | NCG | | 表記: | [(R)-4-((1,3-DIOXOLANE-2-OXY)-4-(S)-YL)-4-HYDROXY]-(R)-10-(2-METHYLAMINO-5-METHYL-2,6-DIDEOXYGALACTOPYRANOSYL-OXY)-(R)-11-(2-HYDROXY-5-METHYL-7-METHOXY-1-NAPHTHOYL-OXY)-(R)-12-S-GLUTATHIONYL-4,10,11,12-TETRAHYDROINDACENE | | 組成式: | C45 H52 N4 O18 S | | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC7c3cc1c(C=CC1(O)C2OC(=O)OC2)cc3C(OC4OC(C(O)C(O)C4NC)C)C7OC(=O)c6c5cc(OC)cc(c5ccc6O)C | | InChi: | InChI=1S/C45H52N4O18S/c1-18-11-21(62-4)13-23-22(18)5-7-29(50)33(23)42(59)66-38-37(67-43-34(47-3)36(55)35(54)19(2)64-43)24-12-20-9-10-45(61,30-16-63-44(60)65-30)26(20)14-25(24)39(38)68-17-28(40(56)48-15-32(52)53)49-31(51)8-6-27(46)41(57)58/h5,7,9-14,19,27-28,30,34-39,43,47,50,54-55,61H,6,8,15-17,46H2,1-4H3,(H,48,56)(H,49,51)(H,52,53)(H,57,58)/t19-,27-,28+,30-,34-,35+,36-,37-,38+,39+,43-,45-/m1/s1 | | 別名: | NCSI-GLU | | 定義日: | 2002-09-26 | | 最終更新日: | 2020-05-27 | | 識別子（ID）: | D-gamma-glutamyl-S-{(1S,2S,3R,7R)-3-{[2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-7-hydroxy-2-{[(2-hydroxy-7-methoxy-5-methylnaphthalen-1-yl)carbonyl]oxy}-7-[(4R)-2-oxo-1,3-dioxolan-4-yl]-1,2,3,7-tetrahydro-s-indacen-1-yl}-L-cysteinylglycine |
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 | | NEX | | 表記: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL | | 組成式: | C40 H56 O4 | | SMILES: | OC3CC(C(=C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(C=CC12OC2(C)CC(O)CC1(C)C)C)C)C)C)C(O)(C)C3)(C)C | | InChi: | InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33-,34-,38+,39+,40-/m0/s1 | | 別名: | (3S,5R,6R,3'S,5'R,6'S)-5',6'-EPOXY-6,7-DIDEHYDRO- 5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,5,3'-TRIOL | | 定義日: | 2003-12-22 | | 最終更新日: | 2020-05-27 | | 識別子（ID）: | (3S,3'S,5R,5'R,6R,6'S,8R,9'cis)-6,7-didehydro-5,5',6,6'-tetrahydro-5',6'-epoxy-beta,beta-carotene-3,3',5-triol |
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 | | NJV | | 表記: | 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide | | 組成式: | C24 H24 F N7 O | | SMILES: | c3(cc(c(n2cc(C1CC1)nc2)cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F | | InChi: | InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | | 別名: | Selonsertib | | 定義日: | 2019-05-15 | | 最終更新日: | 2020-05-27 | | 公開日: | 2019-11-27 | | 識別子（ID）: | 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide |
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 | | QRP | | 表記: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | | 組成式: | C16 H17 N3 O2 | | SMILES: | O=C1N4C(C(=O)NC1Cc3c2ccccc2nc3)CCC4 | | InChi: | InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1 | | 別名: | Brevianamide F | | 定義日: | 2010-07-27 | | 最終更新日: | 2020-05-27 | | 識別子（ID）: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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