 | | OHF | | 表記: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde | | 組成式: | C20 H22 N2 O6 | | SMILES: | O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO | | InChi: | InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1 | | 定義日: | 2022-05-02 | | 最終更新日: | 2023-03-31 | | 公開日: | 2023-04-05 | | 識別子（ID）: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde |
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 | | OW6 | | 表記: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid | | 組成式: | C29 H23 Cl N2 O6 | | SMILES: | O=C(OC)C(Cc1ccc(O)cc1)NC(=O)c1cc(c2cc(ccc2n1)/C=C/c1ccc(Cl)cc1)C(=O)O | | InChi: | InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m1/s1 | | 定義日: | 2022-05-18 | | 最終更新日: | 2023-03-31 | | 公開日: | 2023-04-05 | | 識別子（ID）: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid |
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 | | JFC | | 表記: | ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate | | 組成式: | C22 H25 N3 O3 | | SMILES: | CCOC(=O)c1cc2cc(ccc2n1CCN3CCOCC3)c4ccncc4 | | InChi: | InChI=1S/C22H25N3O3/c1-2-28-22(26)21-16-19-15-18(17-5-7-23-8-6-17)3-4-20(19)25(21)10-9-24-11-13-27-14-12-24/h3-8,15-16H,2,9-14H2,1H3 | | 定義日: | 2022-04-26 | | 最終更新日: | 2023-03-31 | | 公開日: | 2023-04-05 | | 識別子（ID）: | ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate |
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 | | UHI | | 表記: | (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one | | 組成式: | C21 H21 N O4 S | | SMILES: | CS(=O)(=O)c1cc(C2=CN(C)C(=O)c3ccccc23)c(OCC2CC2)cc1 | | InChi: | InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3 | | 別名: | Trotabresib | | 定義日: | 2022-08-18 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one |
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 | | ZJN | | 表記: | (3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide | | 組成式: | C27 H29 N5 O4 | | SMILES: | O=C(N1CCN(CC1)C(=O)NNC(=O)C1Cc2ccccc2CN1Cc1ccccc1)c1ccco1 | | InChi: | InChI=1S/C27H29N5O4/c33-25(28-29-27(35)31-14-12-30(13-15-31)26(34)24-11-6-16-36-24)23-17-21-9-4-5-10-22(21)19-32(23)18-20-7-2-1-3-8-20/h1-11,16,23H,12-15,17-19H2,(H,28,33)(H,29,35)/t23-/m0/s1 | | 定義日: | 2023-03-14 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | (3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide |
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 | | ZK0 | | 表記: | N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide | | 組成式: | C21 H30 N4 O2 | | SMILES: | O=C(NC(C)(C)C)N1CCN(CC1)C(=O)c1ccc2N=C(C)C(C)(C)c2c1 | | InChi: | InChI=1S/C21H30N4O2/c1-14-21(5,6)16-13-15(7-8-17(16)22-14)18(26)24-9-11-25(12-10-24)19(27)23-20(2,3)4/h7-8,13H,9-12H2,1-6H3,(H,23,27) | | 定義日: | 2023-03-14 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide |
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 | | SRW | | 表記: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol | | 組成式: | C26 H31 F N4 O2 | | SMILES: | COc5c(C4CCN(c2nc(C1(CC1)F)nc3ccc(cc23)N(CCO)C)CC4)cccc5 | | InChi: | InChI=1S/C26H31FN4O2/c1-30(15-16-32)19-7-8-22-21(17-19)24(29-25(28-22)26(27)11-12-26)31-13-9-18(10-14-31)20-5-3-4-6-23(20)33-2/h3-8,17-18,32H,9-16H2,1-2H3 | | 定義日: | 2019-11-22 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol |
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 | | U59 | | 表記: | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one | | 組成式: | C25 H25 F N4 O4 S | | SMILES: | FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3OCC3CC3)S(C)(=O)=O)c2c1 | | InChi: | InChI=1S/C25H25FN4O4S/c1-29-13-22(21-12-18(35(2,32)33)6-8-24(21)34-15-16-3-4-16)20-11-17(5-7-19(20)25(29)31)23-14-30(10-9-26)28-27-23/h5-8,11-14,16H,3-4,9-10,15H2,1-2H3 | | 定義日: | 2022-08-05 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one |
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 | | U7R | | 表記: | (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one | | 組成式: | C22 H21 F N4 O4 S | | SMILES: | FCCn1cc(nn1)c1ccc2C(=O)N(C)C=C(c3cc(ccc3OC)S(C)(=O)=O)c2c1 | | InChi: | InChI=1S/C22H21FN4O4S/c1-26-12-19(18-11-15(32(3,29)30)5-7-21(18)31-2)17-10-14(4-6-16(17)22(26)28)20-13-27(9-8-23)25-24-20/h4-7,10-13H,8-9H2,1-3H3 | | 定義日: | 2022-08-10 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one |
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 | | MZI | | 表記: | 2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate | | 組成式: | C20 H22 Cl N5 O4 | | SMILES: | O=C(Cc1ccc(NC(=O)COC(C)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1 | | InChi: | InChI=1S/C20H22ClN5O4/c1-14(27)30-13-19(28)22-16-4-2-15(3-5-16)12-20(29)26-10-8-25(9-11-26)18-7-6-17(21)23-24-18/h2-7H,8-13H2,1H3,(H,22,28) | | 定義日: | 2022-03-22 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | 2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate |
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 | | O6F | | 表記: | N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide | | 組成式: | C26 H33 N3 O3 S | | SMILES: | CCN(C(=O)c1nc(c2sccc2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C | | InChi: | InChI=1S/C26H33N3O3S/c1-8-29(26(4,5)6)25(30)24-27-22(21-10-9-13-33-21)23-18-15-20(32-16(2)3)19(31-7)14-17(18)11-12-28(23)24/h9-10,13-16H,8,11-12H2,1-7H3 | | 定義日: | 2023-01-25 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | ~{N}-~{tert}-butyl-~{N}-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide |
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 | | PJU | | 表記: | [(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol | | 組成式: | C22 H25 Cl F2 N6 O3 | | SMILES: | Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[CH]4CO)C(F)F | | InChi: | InChI=1S/C22H25ClF2N6O3/c23-19-10-17(27-22(26)28-19)20-15(11-31(29-20)21(24)25)9-14-3-1-2-4-18(14)34-8-6-30-5-7-33-13-16(30)12-32/h1-4,10-11,16,21,32H,5-9,12-13H2,(H2,26,27,28)/t16-/m1/s1 | | 定義日: | 2022-10-04 | | 最終更新日: | 2023-03-24 | | 公開日: | 2023-03-29 | | 識別子（ID）: | [(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol |
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 | | LVR | | 表記: | 1-{[2-({6-[(2-aminoethyl)amino]-5,10-dioxo-5,10-dihydrobenzo[g]isoquinolin-9-yl}amino)ethyl]amino}-1,2-dideoxy-5-O-(dihydroxyphosphanyl)-L-threo-pentitol | | 組成式: | C22 H30 N5 O8 P | | SMILES: | O=P(O)(O)OCC(O)C(O)CCNCCNc1ccc(NCCN)c2c1C(=O)c1cnccc1C2=O | | InChi: | InChI=1S/C22H30N5O8P/c23-5-8-26-15-1-2-16(20-19(15)21(30)13-3-6-25-11-14(13)22(20)31)27-10-9-24-7-4-17(28)18(29)12-35-36(32,33)34/h1-3,6,11,17-18,24,26-29H,4-5,7-10,12,23H2,(H2,32,33,34)/t17-,18-/m0/s1 | | 定義日: | 2022-03-07 | | 最終更新日: | 2023-03-21 | | 公開日: | 2023-03-15 | | 識別子（ID）: | 1-{[2-({6-[(2-aminoethyl)amino]-5,10-dioxo-5,10-dihydrobenzo[g]isoquinolin-9-yl}amino)ethyl]amino}-1,2-dideoxy-5-O-phosphono-L-threo-pentitol |
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 | | UAU | | 表記: | (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide | | 組成式: | C23 H22 N6 O2 | | SMILES: | O=C(Nc1cnccc1N1CC(C)OCC1)c1ccnn2cc(nc21)c1ccccc1 | | InChi: | InChI=1S/C23H22N6O2/c1-16-14-28(11-12-31-16)21-8-9-24-13-19(21)27-23(30)18-7-10-25-29-15-20(26-22(18)29)17-5-3-2-4-6-17/h2-10,13,15-16H,11-12,14H2,1H3,(H,27,30)/t16-/m0/s1 | | 定義日: | 2022-08-15 | | 最終更新日: | 2023-03-17 | | 公開日: | 2023-03-22 | | 識別子（ID）: | (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide |
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 | | OE3 | | 表記: | ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide | | 組成式: | C19 H20 N2 O3 S | | SMILES: | CCN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12 | | InChi: | InChI=1S/C19H20N2O3S/c1-3-21-18-10-9-15(12-17(18)14(2)11-19(21)22)13-20-25(23,24)16-7-5-4-6-8-16/h4-12,20H,3,13H2,1-2H3 | | 定義日: | 2022-09-06 | | 最終更新日: | 2023-03-17 | | 公開日: | 2023-03-22 | | 識別子（ID）: | ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide |
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 | | OTI | | 表記: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid | | 組成式: | C29 H35 F N6 O5 S | | SMILES: | CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5 | | InChi: | InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1 | | 別名: | Linvencorvir | | 定義日: | 2023-02-10 | | 最終更新日: | 2023-03-17 | | 公開日: | 2023-03-22 | | 識別子（ID）: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid |
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 | | JQ9 | | 表記: | 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione | | 組成式: | C20 H24 N4 O4 | | SMILES: | CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O | | InChi: | InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ | | 別名: | istradefylline | | 定義日: | 2022-08-25 | | 最終更新日: | 2023-03-17 | | 公開日: | 2023-03-22 | | 識別子（ID）: | 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione |
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 | | T6B | | 表記: | [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone | | 組成式: | C17 H17 N3 O3 | | SMILES: | Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4 | | InChi: | InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3 | | 別名: | 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine | | 定義日: | 2022-12-21 | | 最終更新日: | 2023-03-03 | | 公開日: | 2023-03-08 | | 識別子（ID）: | [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone |
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 | | TO0 | | 表記: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form | | 組成式: | C61 H79 N13 O7 | | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | | InChi: | InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1 | | 定義日: | 2022-07-27 | | 最終更新日: | 2023-03-03 | | 公開日: | 2023-03-08 | | 識別子（ID）: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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 | | TOO | | 表記: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form | | 組成式: | C61 H81 N13 O7 | | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | | InChi: | InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1 | | 定義日: | 2022-07-27 | | 最終更新日: | 2023-03-03 | | 公開日: | 2023-03-08 | | 識別子（ID）: | (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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 | | JO9 | | 表記: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | | 組成式: | C15 H25 N3 O4 S | | SMILES: | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2 | | InChi: | InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1 | | 別名: | mecillinam degradation product | | 定義日: | 2022-05-06 | | 最終更新日: | 2023-03-03 | | 公開日: | 2023-03-08 | | 識別子（ID）: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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 | | RLD | | 表記: | 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one | | 組成式: | C24 H22 N4 O2 | | SMILES: | C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5 | | InChi: | InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3 | | 定義日: | 2020-02-14 | | 最終更新日: | 2023-03-03 | | 公開日: | 2023-03-08 | | 識別子（ID）: | 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one |
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 | | Y8H | | 表記: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one | | 組成式: | C21 H24 Cl2 N6 O | | SMILES: | O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21 | | InChi: | InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1 | | 定義日: | 2023-01-11 | | 最終更新日: | 2023-02-24 | | 公開日: | 2023-03-01 | | 識別子（ID）: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
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 | | WGK | | 表記: | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate | | 組成式: | C20 H26 N2 O4 | | SMILES: | O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1 | | InChi: | InChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3 | | 定義日: | 2022-09-08 | | 最終更新日: | 2023-02-24 | | 公開日: | 2023-03-01 | | 識別子（ID）: | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate |
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 | | IYM | | 表記: | [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone | | 組成式: | C28 H35 N3 O5 | | SMILES: | CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5 | | InChi: | InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1 | | 定義日: | 2022-08-03 | | 最終更新日: | 2023-02-24 | | 公開日: | 2023-03-01 | | 識別子（ID）: | [(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone |
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