 | A1A9U | 表記: | (2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol | 組成式: | C16 H18 N4 O | SMILES: | Cc1cccc(c1)CC(CO)Nc1ncnc2[NH]ccc21 | InChi: | InChI=1S/C16H18N4O/c1-11-3-2-4-12(7-11)8-13(9-21)20-16-14-5-6-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m1/s1 | 定義日: | 2024-09-24 | 最終更新日: | 2025-06-06 | 公開日: | 2025-06-11 | 識別子(ID): | (2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
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 | A1A9V | 表記: | (2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol | 組成式: | C14 H21 N5 O | SMILES: | OCC(Nc1ncnc2[NH]ccc21)CN1CCCCC1 | InChi: | InChI=1S/C14H21N5O/c20-9-11(8-19-6-2-1-3-7-19)18-14-12-4-5-15-13(12)16-10-17-14/h4-5,10-11,20H,1-3,6-9H2,(H2,15,16,17,18)/t11-/m0/s1 | 定義日: | 2024-09-24 | 最終更新日: | 2025-06-06 | 公開日: | 2025-06-11 | 識別子(ID): | (2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
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 | A1A9Y | 表記: | (2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol | 組成式: | C16 H18 N4 O | SMILES: | Cc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21 | InChi: | InChI=1S/C16H18N4O/c1-11-2-4-12(5-3-11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m1/s1 | 定義日: | 2024-09-24 | 最終更新日: | 2025-06-06 | 公開日: | 2025-06-11 | 識別子(ID): | (2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
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 | A1A9Z | 表記: | (2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol | 組成式: | C16 H18 N4 O | SMILES: | Cc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21 | InChi: | InChI=1S/C16H18N4O/c1-11-2-4-12(5-3-11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m0/s1 | 定義日: | 2024-09-24 | 最終更新日: | 2025-06-06 | 公開日: | 2025-06-11 | 識別子(ID): | (2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
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 | DISEP | 表記: | DIPHOSPHOSERINE | 組成式: | C3 H9 N O9 P2 | SMILES: | N[CH](CO[P](O)(=O)O[P](O)(O)=O)C(O)=O | InChi: | InChI=1S/C3H9NO9P2/c4-2(3(5)6)1-12-15(10,11)13-14(7,8)9/h2H,1,4H2,(H,5,6)(H,10,11)(H2,7,8,9)/t2-/m0/s1 | 別名: | 2-azanyl-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-propanoic acid | 定義日: | 2024-01-22 | 最終更新日: | 2025-06-06 | 公開日: | 2025-06-11 | 識別子(ID): | 2-azanyl-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-propanoic acid |
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 | JDP | 表記: | 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide | 組成式: | C24 H23 N5 O2 | SMILES: | c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4c3COCC4)c5 | InChi: | InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) | 別名: | CB-5083 | 定義日: | 2018-09-04 | 最終更新日: | 2025-06-04 | 公開日: | 2019-01-23 | 識別子(ID): | 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide |
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 | A1CAB | 表記: | (2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid | 組成式: | C5 H7 N O2 | SMILES: | O=C(O)C1CCC=N1 | InChi: | InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1 | 定義日: | 2025-04-21 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | (2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid |
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 | A1EKD | 表記: | 2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid | 組成式: | C30 H18 F4 N6 O4 S2 | SMILES: | Cc1nn(c(O)c1C(c2ccccc2C(O)=O)c3c(C)nn(c3O)c4sc5cc(F)cc(F)c5n4)c6sc7cc(F)cc(F)c7n6 | InChi: | InChI=1S/C30H18F4N6O4S2/c1-11-21(26(41)39(37-11)29-35-24-17(33)7-13(31)9-19(24)45-29)23(15-5-3-4-6-16(15)28(43)44)22-12(2)38-40(27(22)42)30-36-25-18(34)8-14(32)10-20(25)46-30/h3-10,23,41-42H,1-2H3,(H,43,44) | 定義日: | 2025-01-19 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | 2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid |
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 | A1IVC | 表記: | N4-(3-chloranyl-2-piperidin-1-yl-phenyl)-N1,N1-dimethyl-benzene-1,4-disulfonamide | 組成式: | C19 H24 Cl N3 O4 S2 | SMILES: | CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc(Cl)c2N3CCCCC3 | InChi: | InChI=1S/C19H24ClN3O4S2/c1-22(2)29(26,27)16-11-9-15(10-12-16)28(24,25)21-18-8-6-7-17(20)19(18)23-13-4-3-5-14-23/h6-12,21H,3-5,13-14H2,1-2H3 | 定義日: | 2024-11-28 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | ~{N}4-(3-chloranyl-2-piperidin-1-yl-phenyl)-~{N}1,~{N}1-dimethyl-benzene-1,4-disulfonamide |
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 | A1IVD | 表記: | N,N-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2H-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide | 組成式: | C22 H26 F3 N3 O4 S2 | SMILES: | CN(C)[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)N2CC3(CCN(CC3)CC(F)(F)F)c4ccccc24 | InChi: | InChI=1S/C22H26F3N3O4S2/c1-26(2)33(29,30)17-7-9-18(10-8-17)34(31,32)28-15-21(19-5-3-4-6-20(19)28)11-13-27(14-12-21)16-22(23,24)25/h3-10H,11-16H2,1-2H3 | 定義日: | 2024-11-28 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | ~{N},~{N}-dimethyl-4-[1'-[2,2,2-tris(fluoranyl)ethyl]spiro[2~{H}-indole-3,4'-piperidine]-1-yl]sulfonyl-benzenesulfonamide |
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 | A1IVZ | 表記: | 2-[2-oxidanylidene-2-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione | 組成式: | C22 H22 N2 O3 | SMILES: | C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14 | InChi: | InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1 | 定義日: | 2024-12-05 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | 2-[2-oxidanylidene-2-[(4~{R})-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione |
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 | A1ICE | 表記: | 4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid | 組成式: | C16 H15 N O4 | SMILES: | COc1ccccc1CON=Cc2ccc(cc2)C(O)=O | InChi: | InChI=1S/C16H15NO4/c1-20-15-5-3-2-4-14(15)11-21-17-10-12-6-8-13(9-7-12)16(18)19/h2-10H,11H2,1H3,(H,18,19)/b17-10- | 定義日: | 2024-05-23 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | 4-[(~{Z})-(2-methoxyphenyl)methoxyiminomethyl]benzoic acid |
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 | A1ICF | 表記: | 2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid | 組成式: | C15 H12 Cl N O3 | SMILES: | OC(=O)c1ccccc1C=NOCc2ccccc2Cl | InChi: | InChI=1S/C15H12ClNO3/c16-14-8-4-2-6-12(14)10-20-17-9-11-5-1-3-7-13(11)15(18)19/h1-9H,10H2,(H,18,19)/b17-9+ | 別名: | (E)-2-((((2-chlorobenzyl)oxy)imino)methyl)benzoic acid | 定義日: | 2024-05-23 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | 2-[(2-chlorophenyl)methoxyiminomethyl]benzoic acid |
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 | A1BCA | 表記: | (5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione | 組成式: | C13 H15 N3 O2 | SMILES: | O=C1NC(=O)NC21CCN(C2)Cc1ccccc1 | InChi: | InChI=1S/C13H15N3O2/c17-11-13(15-12(18)14-11)6-7-16(9-13)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17,18)/t13-/m0/s1 | 定義日: | 2024-10-03 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | (5S)-7-benzyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione |
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 | A1BCB | 表記: | ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate | 組成式: | C13 H15 N O4 | SMILES: | O=C(OCC)C(C)N1c2ccccc2OCC1=O | InChi: | InChI=1S/C13H15NO4/c1-3-17-13(16)9(2)14-10-6-4-5-7-11(10)18-8-12(14)15/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1 | 定義日: | 2024-10-03 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate |
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 | A1BDE | 表記: | N~6~-L-seryl-L-lysine | 組成式: | C9 H19 N3 O4 | SMILES: | O=C(NCCCCC(N)C(=O)O)C(N)CO | InChi: | InChI=1S/C9H19N3O4/c10-6(9(15)16)3-1-2-4-12-8(14)7(11)5-13/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1 | 定義日: | 2024-10-15 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | N~6~-L-seryl-L-lysine |
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 | A1L7A | 表記: | (2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid | 組成式: | C12 H8 F N O5 | SMILES: | OC(=O)[C]1(O)Oc2cc(F)ccc2N(CC#C)C1=O | InChi: | InChI=1S/C12H8FNO5/c1-2-5-14-8-4-3-7(13)6-9(8)19-12(18,10(14)15)11(16)17/h1,3-4,6,18H,5H2,(H,16,17)/t12-/m1/s1 | 定義日: | 2025-01-07 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | (2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid |
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 | A1B7A | 表記: | (1R,2S,5S)-N-{(1S,2R)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | 組成式: | C30 H37 F3 I N5 O5 S | SMILES: | FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(I)ccc3s1)C2(C)C)C(C)(C)C | InChi: | InChI=1S/C30H37F3IN5O5S/c1-28(2,3)22(38-27(44)30(31,32)33)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(34)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15+,17-,19+,20+,21+,22-/m1/s1 | 別名: | TKB-280-5I | 定義日: | 2025-03-28 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | (1R,2S,5S)-N-{(1S,2R)-1-hydroxy-1-(5-iodo-1,3-benzothiazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | A1B7B | 表記: | (1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | 組成式: | C30 H37 Br F3 N5 O5 S | SMILES: | FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(Br)ccc3s1)C2(C)C)C(C)(C)C | InChi: | InChI=1S/C30H37BrF3N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22-/m0/s1 | 別名: | TKB-276-5Br | 定義日: | 2025-03-28 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | (1R,2S,5S)-N-{(1S,2S)-1-(5-bromo-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | A1B7C | 表記: | (1R,2S,5S)-N-{(1S,2S)-1-(5-chloro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | 組成式: | C30 H37 Cl F3 N5 O5 S | SMILES: | FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(Cl)ccc3s1)C2(C)C)C(C)(C)C | InChi: | InChI=1S/C30H37ClF3N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1 | 別名: | TKB-277-5Cl | 定義日: | 2025-03-28 | 最終更新日: | 2025-05-30 | 公開日: | 2025-06-04 | 識別子(ID): | (1R,2S,5S)-N-{(1S,2S)-1-(5-chloro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | C3Y | 表記: | S-[(1S)-1-HYDROXY-1-(HYDROXYAMINO)ETHYL]-L-CYSTEINE | 組成式: | C5 H12 N2 O4 S | SMILES: | O=C(O)C(N)CSC(O)(NO)C | InChi: | InChI=1S/C5H12N2O4S/c1-5(10,7-11)12-2-3(6)4(8)9/h3,7,10-11H,2,6H2,1H3,(H,8,9)/t3-,5-/m0/s1 | 定義日: | 2007-04-02 | 最終更新日: | 2025-05-30 | 識別子(ID): | S-[(1S)-1-hydroxy-1-(hydroxyamino)ethyl]-L-cysteine |
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 | SXJ | 表記: | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid | 組成式: | C31 H43 N O4 | SMILES: | O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C | InChi: | InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1 | 定義日: | 2014-04-09 | 最終更新日: | 2025-05-29 | 公開日: | 2014-06-18 | 識別子(ID): | (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid |
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 | OPF | 表記: | (2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid | 組成式: | C21 H30 N2 O4 | SMILES: | CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O | InChi: | InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1 | 別名: | N-enanthoyl-L-prolyl-L-phenylalanine | 定義日: | 2019-10-08 | 最終更新日: | 2025-05-27 | 公開日: | 2020-09-30 | 識別子(ID): | (2~{S})-2-[[(2~{S})-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid |
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 | DXX | 表記: | METHYLMALONIC ACID | 組成式: | C4 H6 O4 | SMILES: | O=C(O)C(C(=O)O)C | InChi: | InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) | 定義日: | 1999-08-26 | 最終更新日: | 2025-05-27 | 識別子(ID): | methylpropanedioic acid |
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 | A1BU5 | 表記: | (2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile | 組成式: | C15 H15 F2 N3 O2 | SMILES: | FC(F)C(C)(C)C(=O)N1CC2CC1c1cncc(C#N)c1O2 | InChi: | InChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1 | 定義日: | 2025-01-27 | 最終更新日: | 2025-05-23 | 公開日: | 2025-05-28 | 識別子(ID): | (2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile |
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