 | | WYN | | 表記: | quinalphos | | 組成式: | C12 H15 N2 O3 P S | | SMILES: | CCOP(=S)(OCC)Oc1cnc2ccccc2n1 | | InChi: | InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 | | 別名: | O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate | | 定義日: | 2022-10-24 | | 最終更新日: | 2023-10-20 | | 公開日: | 2023-10-25 | | 識別子（ID）: | O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate |
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 | | X2I | | 表記: | (15,16)-DIHYDROBILIVERDIN (SINGLY LINKED) | | 組成式: | C33 H40 N4 O6 | | SMILES: | O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1CCC(=O)O | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,26,34-35H,2,7,9-13,15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-/t26-/m1/s1 | | 別名: | 3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid | | 定義日: | 2023-10-19 | | 最終更新日: | 2023-10-20 | | 公開日: | 2023-10-25 | | 識別子（ID）: | 3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid |
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 | | EBZ | | 表記: | (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one | | 組成式: | C19 H27 N O3 | | SMILES: | CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O | | InChi: | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 | | 定義日: | 2023-07-18 | | 最終更新日: | 2023-10-20 | | 公開日: | 2023-10-25 | | 識別子（ID）: | (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
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 | | VLW | | 表記: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline | | 組成式: | C26 H30 N4 O | | SMILES: | COc1ccc(cc1)C2(CC2)C3=Cc4cc(ccc4C5=NCCN35)N6CCN(C)CC6 | | InChi: | InChI=1S/C26H30N4O/c1-28-13-15-29(16-14-28)21-5-8-23-19(17-21)18-24(30-12-11-27-25(23)30)26(9-10-26)20-3-6-22(31-2)7-4-20/h3-8,17-18H,9-16H2,1-2H3 | | 定義日: | 2023-03-20 | | 最終更新日: | 2023-10-19 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline |
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 | | 2VO | | 表記: | Phytochromobilin, bound form | | 組成式: | C33 H40 N4 O6 | | SMILES: | CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,19-20,34-35H,2,7,9-13,15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b27-14-/t19-,20-/m1/s1 | | 定義日: | 2014-02-26 | | 最終更新日: | 2023-10-17 | | 公開日: | 2014-07-16 | | 識別子（ID）: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | VJL | | 表記: | Co-linked Tetra-amido macrocyclic ligand | | 組成式: | C29 H37 Co N7 O6 S | | SMILES: | CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Co]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67 | | InChi: | InChI=1S/C29H41N7O6S.Co/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20 | | 定義日: | 2023-03-09 | | 最終更新日: | 2023-10-13 | | 公開日: | 2023-10-18 |
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 | | WQ6 | | 表記: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone | | 組成式: | C20 H27 N5 O3 S | | SMILES: | O=S(C)(=O)N1CCC(Nc2nc3cc(ccc3cn2)C(=O)N2CCCC2C)CC1 | | InChi: | InChI=1S/C20H27N5O3S/c1-14-4-3-9-25(14)19(26)15-5-6-16-13-21-20(23-18(16)12-15)22-17-7-10-24(11-8-17)29(2,27)28/h5-6,12-14,17H,3-4,7-11H2,1-2H3,(H,21,22,23)/t14-/m0/s1 | | 定義日: | 2022-10-12 | | 最終更新日: | 2023-10-13 | | 公開日: | 2023-10-18 | | 識別子（ID）: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone |
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 | | WQK | | 表記: | N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide | | 組成式: | C22 H25 N5 O3 S | | SMILES: | CC1CCCN1C(=O)c1cc2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1 | | InChi: | InChI=1S/C22H25N5O3S/c1-14-11-18(31(29,30)23-3)8-9-19(14)25-22-24-13-17-7-6-16(12-20(17)26-22)21(28)27-10-4-5-15(27)2/h6-9,11-13,15,23H,4-5,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1 | | 定義日: | 2022-10-13 | | 最終更新日: | 2023-10-13 | | 公開日: | 2023-10-18 | | 識別子（ID）: | N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide |
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 | | E47 | | 表記: | 5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde | | 組成式: | C17 H16 N4 O3 | | SMILES: | Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23 | | InChi: | InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20) | | 定義日: | 2023-06-13 | | 最終更新日: | 2023-10-13 | | 公開日: | 2023-10-18 | | 識別子（ID）: | 5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde |
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 | | 1IE | | 表記: | ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine | | 組成式: | C19 H16 N2 S | | SMILES: | CSc1cccc(Nc2c3ccccc3[nH]c4cccc24)c1 | | InChi: | InChI=1S/C19H16N2S/c1-22-14-7-4-6-13(12-14)20-19-15-8-2-3-10-17(15)21-18-11-5-9-16(18)19/h2-12,20-21H,1H3 | | 定義日: | 2022-10-13 | | 最終更新日: | 2023-10-13 | | 公開日: | 2023-10-18 | | 識別子（ID）: | ~{N}-(3-methylsulfanylphenyl)-4~{H}-cyclopenta[b]quinolin-9-amine |
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 | | WR9 | | 表記: | N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide | | 組成式: | C24 H31 N3 O4 | | SMILES: | O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1 | | InChi: | InChI=1S/C24H31N3O4/c1-2-18(14-21(25)28)26-22(29)20-4-3-13-27(20)23(30)24(11-12-24)17-7-9-19(10-8-17)31-15-16-5-6-16/h2,7-10,16,18,20H,1,3-6,11-15H2,(H2,25,28)(H,26,29)/t18-,20+/m1/s1 | | 定義日: | 2022-10-14 | | 最終更新日: | 2023-10-06 | | 公開日: | 2023-10-11 | | 識別子（ID）: | N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
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 | | WS9 | | 表記: | N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide | | 組成式: | C24 H25 F3 N4 O5 | | SMILES: | FC(F)(F)Oc1ccc(cc1)C1(CC1)C(=O)N1CCCC1C(=O)NC(/C=C/c1ncco1)CC(N)=O | | InChi: | InChI=1S/C24H25F3N4O5/c25-24(26,27)36-17-6-3-15(4-7-17)23(9-10-23)22(34)31-12-1-2-18(31)21(33)30-16(14-19(28)32)5-8-20-29-11-13-35-20/h3-8,11,13,16,18H,1-2,9-10,12,14H2,(H2,28,32)(H,30,33) | | 定義日: | 2022-10-17 | | 最終更新日: | 2023-10-06 | | 公開日: | 2023-10-11 | | 識別子（ID）: | N-[(1E,3R)-5-amino-1-(1,3-oxazol-2-yl)-5-oxopent-1-en-3-yl]-1-{1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
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 | | WSN | | 表記: | N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide | | 組成式: | C26 H28 F2 N4 O4 | | SMILES: | O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCc2ccc(F)cc2F)cc1 | | InChi: | InChI=1S/C26H28F2N4O4/c27-18-6-3-16(21(28)12-18)15-36-20-7-4-17(5-8-20)26(9-10-26)25(35)32-11-1-2-22(32)24(34)31-19(14-29)13-23(30)33/h3-8,12,14,19,22,29H,1-2,9-11,13,15H2,(H2,30,33)(H,31,34)/b29-14-/t19-,22-/m0/s1 | | 定義日: | 2022-10-17 | | 最終更新日: | 2023-10-06 | | 公開日: | 2023-10-11 | | 識別子（ID）: | N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide |
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 | | U9L | | 表記: | 1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline | | 組成式: | C22 H21 Cl N4 | | SMILES: | Clc1cccc(Cn2ccc3c(nc4ccccc4c23)N5CCNCC5)c1 | | InChi: | InChI=1S/C22H21ClN4/c23-17-5-3-4-16(14-17)15-27-11-8-19-21(27)18-6-1-2-7-20(18)25-22(19)26-12-9-24-10-13-26/h1-8,11,14,24H,9-10,12-13,15H2 | | 定義日: | 2023-01-31 | | 最終更新日: | 2023-10-06 | | 公開日: | 2023-10-11 | | 識別子（ID）: | 1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline |
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 | | U9Q | | 表記: | 1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline | | 組成式: | C21 H19 Cl N4 O2 S | | SMILES: | Clc1cccc(c1)[S](=O)(=O)n2ccc3c(nc4ccccc4c23)N5CCNCC5 | | InChi: | InChI=1S/C21H19ClN4O2S/c22-15-4-3-5-16(14-15)29(27,28)26-11-8-18-20(26)17-6-1-2-7-19(17)24-21(18)25-12-9-23-10-13-25/h1-8,11,14,23H,9-10,12-13H2 | | 定義日: | 2023-01-31 | | 最終更新日: | 2023-10-06 | | 公開日: | 2023-10-11 | | 識別子（ID）: | 1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline |
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 | | OY6 | | 表記: | ~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide | | 組成式: | C30 H27 N5 O4 S | | SMILES: | COc1ccccc1NC(=O)c2ccc(NC(=O)N(CCC3=Nc4ccccc4C(=O)N3)Cc5sccc5)cc2 | | InChi: | InChI=1S/C30H27N5O4S/c1-39-26-11-5-4-10-25(26)33-28(36)20-12-14-21(15-13-20)31-30(38)35(19-22-7-6-18-40-22)17-16-27-32-24-9-3-2-8-23(24)29(37)34-27/h2-15,18H,16-17,19H2,1H3,(H,31,38)(H,33,36)(H,32,34,37) | | 定義日: | 2022-09-28 | | 最終更新日: | 2023-10-06 | | 公開日: | 2023-10-11 | | 識別子（ID）: | ~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide |
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 | | X5K | | 表記: | N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide | | 組成式: | C48 H69 N13 O5 S | | SMILES: | Cc1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)NC1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C | | InChi: | InChI=1S/C48H69N13O5S/c1-29-37(31(3)59(9)56-29)27-58(8)46-53-45(57(7)21-20-40(64)51-35-15-16-35)54-47(55-46)60-22-18-32(19-23-60)12-17-39(63)52-42(48(4,5)6)44(66)61-26-36(62)24-38(61)43(65)49-25-33-10-13-34(14-11-33)41-30(2)50-28-67-41/h10-11,13-14,28,32,35-36,38,42,62H,12,15-27H2,1-9H3,(H,49,65)(H,51,64)(H,52,63)/t36-,38+,42-/m1/s1 | | 定義日: | 2022-10-28 | | 最終更新日: | 2023-09-29 | | 公開日: | 2023-10-04 | | 識別子（ID）: | N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide |
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 | | K46 | | 表記: | ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide | | 組成式: | C19 H20 F3 N3 O | | SMILES: | CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1 | | InChi: | InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1 | | 定義日: | 2023-08-11 | | 最終更新日: | 2023-09-29 | | 公開日: | 2023-10-04 | | 識別子（ID）: | ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide |
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 | | YM6 | | 表記: | 1-[(2R)-4-(9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]methanamine | | 組成式: | C14 H16 N6 O | | SMILES: | NC[CH]1CN(CCO1)c2ncnc3[nH]c4cnccc4c23 | | InChi: | InChI=1S/C14H16N6O/c15-5-9-7-20(3-4-21-9)14-12-10-1-2-16-6-11(10)19-13(12)17-8-18-14/h1-2,6,8-9H,3-5,7,15H2,(H,17,18,19)/t9-/m1/s1 | | 定義日: | 2011-06-06 | | 最終更新日: | 2023-09-23 | | 識別子（ID）: | [(2~{R})-4-(4,6,8,11-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2,4,6,10,12-hexaen-3-yl)morpholin-2-yl]methanamine |
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 | | N2U | | 表記: | O2-tert-butyl O3-ethyl O6-methyl (2S,6R)-6-(1-methylindol-2-yl)-2,5-dihydro-1H-pyridine-2,3,6-tricarboxylate | | 組成式: | C24 H30 N2 O6 | | SMILES: | CCOC(=O)C1=CC[C](N[CH]1C(=O)OC(C)(C)C)(C(=O)OC)c2cc3ccccc3n2C | | InChi: | InChI=1S/C24H30N2O6/c1-7-31-20(27)16-12-13-24(22(29)30-6,25-19(16)21(28)32-23(2,3)4)18-14-15-10-8-9-11-17(15)26(18)5/h8-12,14,19,25H,7,13H2,1-6H3/t19-,24+/m0/s1 | | 定義日: | 2022-08-11 | | 最終更新日: | 2023-09-23 | | 公開日: | 2022-08-24 | | 識別子（ID）: | ~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-2,5-dihydro-1~{H}-pyridine-2,3,6-tricarboxylate |
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 | | N39 | | 表記: | O1-tert-butyl O2-ethyl O5-methyl (E,5R)-5-(1-methylindol-2-yl)-5-[(4-methylphenyl)sulfonylamino]pent-2-ene-1,2,5-tricarboxylate | | 組成式: | C31 H36 N2 O8 S | | SMILES: | CCOC(=O)C1=CC[C](N([CH]1C(=O)OC(C)(C)C)[S](=O)(=O)c2ccc(C)cc2)(C(=O)OC)c3cc4ccccc4n3C | | InChi: | InChI=1S/C31H36N2O8S/c1-8-40-27(34)23-17-18-31(29(36)39-7,25-19-21-11-9-10-12-24(21)32(25)6)33(26(23)28(35)41-30(3,4)5)42(37,38)22-15-13-20(2)14-16-22/h9-17,19,26H,8,18H2,1-7H3/t26-,31+/m0/s1 | | 別名: | 3-formyl rifamycin SV | | 定義日: | 2022-08-11 | | 最終更新日: | 2023-09-23 | | 公開日: | 2022-08-24 | | 識別子（ID）: | ~{O}2-~{tert}-butyl ~{O}3-ethyl ~{O}6-methyl (2~{S},6~{R})-6-(1-methylindol-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyridine-2,3,6-tricarboxylate |
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 | | N3X | | 表記: | ~{N}-[(1-methylindazol-6-yl)methyl]propanamide | | 組成式: | C12 H15 N3 O | | SMILES: | CCC(=O)NCc1ccc2cnn(C)c2c1 | | InChi: | InChI=1S/C12H15N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h4-6,8H,3,7H2,1-2H3,(H,13,16) | | 定義日: | 2022-08-11 | | 最終更新日: | 2023-09-23 | | 公開日: | 2022-09-28 | | 識別子（ID）: | ~{N}-[(1-methylindazol-6-yl)methyl]propanamide |
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 | | N9O | | 表記: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide | | 組成式: | C26 H31 N5 O4 S | | SMILES: | CN(C)c1ccc2C(=O)N(CCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C(=O)c5cccc1c25 | | InChi: | InChI=1S/C26H31N5O4S/c1-30(2)19-11-10-17-22-15(19)6-5-7-16(22)24(33)31(25(17)34)13-12-27-21(32)9-4-3-8-20-23-18(14-36-20)28-26(35)29-23/h5-7,10-11,18,20,23H,3-4,8-9,12-14H2,1-2H3,(H,27,32)(H2,28,29,35)/t18-,20-,23-/m0/s1 | | 定義日: | 2022-08-15 | | 最終更新日: | 2023-09-23 | | 公開日: | 2022-08-31 | | 識別子（ID）: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
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 | | 188 | | 表記: | PYOCHELIN FE(III) | | 組成式: | C14 H14 Fe N2 O3 S2 | | SMILES: | CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O | | InChi: | InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17 | | 定義日: | 2004-10-13 | | 最終更新日: | 2023-09-23 |
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 | | 4YM | | 表記: | ethyl 4-[(2R)-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate | | 組成式: | C21 H22 N6 O3 | | SMILES: | CCOC(=O)c1cnc2[nH]nc(c3cccc(c3)C#N)c2c1N4CCO[CH](CN)C4 | | InChi: | InChI=1S/C21H22N6O3/c1-2-29-21(28)16-11-24-20-17(19(16)27-6-7-30-15(10-23)12-27)18(25-26-20)14-5-3-4-13(8-14)9-22/h3-5,8,11,15H,2,6-7,10,12,23H2,1H3,(H,24,25,26)/t15-/m1/s1 | | 定義日: | 2011-06-06 | | 最終更新日: | 2023-09-23 | | 識別子（ID）: | ethyl 4-[(2~{R})-2-(aminomethyl)morpholin-4-yl]-3-(3-cyanophenyl)-1~{H}-pyrazolo[3,4-b]pyridine-5-carboxylate |
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