 | | VP0 | | 表記: | [(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid | | 組成式: | C13 H15 N O3 | | SMILES: | O=C(O)CC1c2ccccc2CCN1C(C)=O | | InChi: | InChI=1S/C13H15NO3/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13(16)17/h2-5,12H,6-8H2,1H3,(H,16,17)/t12-/m0/s1 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | [(1S)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid |
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 | | V9I | | 表記: | ethyl (3S)-3-(methoxycarbamoyl)piperidine-1-carboxylate | | 組成式: | C10 H18 N2 O4 | | SMILES: | CONC(=O)C1CCCN(C1)C(=O)OCC | | InChi: | InChI=1S/C10H18N2O4/c1-3-16-10(14)12-6-4-5-8(7-12)9(13)11-15-2/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1 | | 定義日: | 2022-08-29 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | ethyl (3S)-3-(methoxycarbamoyl)piperidine-1-carboxylate |
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 | | VP3 | | 表記: | 4-(4-fluorophenyl)-4-oxobutanoic acid | | 組成式: | C10 H9 F O3 | | SMILES: | O=C(CCC(=O)O)c1ccc(F)cc1 | | InChi: | InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 4-(4-fluorophenyl)-4-oxobutanoic acid |
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 | | V9P | | 表記: | 1-(2-chloroethyl)-1H-imidazole | | 組成式: | C5 H7 Cl N2 | | SMILES: | ClCCn1ccnc1 | | InChi: | InChI=1S/C5H7ClN2/c6-1-3-8-4-2-7-5-8/h2,4-5H,1,3H2 | | 定義日: | 2022-08-29 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 1-(2-chloroethyl)-1H-imidazole |
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 | | W4C | | 表記: | 2,4-dichloro-N-ethyl-N-(2-hydroxyethyl)benzamide | | 組成式: | C11 H13 Cl2 N O2 | | SMILES: | O=C(c1ccc(Cl)cc1Cl)N(CC)CCO | | InChi: | InChI=1S/C11H13Cl2NO2/c1-2-14(5-6-15)11(16)9-4-3-8(12)7-10(9)13/h3-4,7,15H,2,5-6H2,1H3 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 2,4-dichloro-N-ethyl-N-(2-hydroxyethyl)benzamide |
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 | | VP8 | | 表記: | (3-ethoxyphenyl)boronic acid | | 組成式: | C8 H11 B O3 | | SMILES: | CCOc1cccc(c1)B(O)O | | InChi: | InChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | (3-ethoxyphenyl)boronic acid |
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 | | UUQ | | 表記: | 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile | | 組成式: | C23 H14 F3 N3 O3 | | SMILES: | Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c4ccccc4c2C#N | | InChi: | InChI=1S/C23H14F3N3O3/c1-13-6-2-5-9-18(13)32-19-10-17(15-8-4-3-7-14(15)16(19)12-27)29-21(30)11-20(23(24,25)26)28-22(29)31/h2-11H,1H3,(H,28,31) | | 別名: | 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile | | 定義日: | 2021-03-21 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-2-(2-methylphenoxy)naphthalene-1-carbonitrile |
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 | | W4H | | 表記: | N-[(1S)-1-cyanopropyl]benzamide | | 組成式: | C11 H12 N2 O | | SMILES: | O=C(NC(C#N)CC)c1ccccc1 | | InChi: | InChI=1S/C11H12N2O/c1-2-10(8-12)13-11(14)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3,(H,13,14)/t10-/m0/s1 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | N-[(1S)-1-cyanopropyl]benzamide |
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 | | VPE | | 表記: | (3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid | | 組成式: | C9 H12 N2 O3 S | | SMILES: | O=C(CC(C)CC(=O)O)Nc1nccs1 | | InChi: | InChI=1S/C9H12N2O3S/c1-6(5-8(13)14)4-7(12)11-9-10-2-3-15-9/h2-3,6H,4-5H2,1H3,(H,13,14)(H,10,11,12)/t6-/m0/s1 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | (3S)-3-methyl-5-oxo-5-[(1,3-thiazol-2-yl)amino]pentanoic acid |
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 | | V9X | | 表記: | 3-(1H-indol-3-yl)propanamide | | 組成式: | C11 H12 N2 O | | SMILES: | NC(=O)CCc1c[NH]c2ccccc21 | | InChi: | InChI=1S/C11H12N2O/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14) | | 定義日: | 2022-08-29 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 3-(1H-indol-3-yl)propanamide |
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 | | W4L | | 表記: | N~2~-[(6-chloropyridin-3-yl)methyl]-N,N~2~-diethylglycinamide | | 組成式: | C12 H18 Cl N3 O | | SMILES: | Clc1ccc(CN(CC)CC(=O)NCC)cn1 | | InChi: | InChI=1S/C12H18ClN3O/c1-3-14-12(17)9-16(4-2)8-10-5-6-11(13)15-7-10/h5-7H,3-4,8-9H2,1-2H3,(H,14,17) | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | N~2~-[(6-chloropyridin-3-yl)methyl]-N,N~2~-diethylglycinamide |
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 | | UUZ | | 表記: | 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione | | 組成式: | C22 H14 Cl F3 N2 O3 | | SMILES: | Cc1ccccc1Oc2cc(N3C(=O)CC(=NC3=O)C(F)(F)F)c4ccccc4c2Cl | | InChi: | InChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-10H,11H2,1H3 | | 定義日: | 2021-03-22 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione |
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 | | VPK | | 表記: | ethyl pyridin-3-ylcarbamate | | 組成式: | C8 H10 N2 O2 | | SMILES: | O=C(OCC)Nc1cccnc1 | | InChi: | InChI=1S/C8H10N2O2/c1-2-12-8(11)10-7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11) | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | ethyl pyridin-3-ylcarbamate |
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 | | W4R | | 表記: | methyl N-[(2,6-dichlorophenyl)acetyl]-N-methylglycinate | | 組成式: | C12 H13 Cl2 N O3 | | SMILES: | Clc1cccc(Cl)c1CC(=O)N(C)CC(=O)OC | | InChi: | InChI=1S/C12H13Cl2NO3/c1-15(7-12(17)18-2)11(16)6-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | methyl N-[(2,6-dichlorophenyl)acetyl]-N-methylglycinate |
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 | | UV5 | | 表記: | 3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide | | 組成式: | C19 H13 F3 N6 O3 | | SMILES: | CNC(=O)c1ccn2c(c1)nc(c3ccccn3)c2N4C(=O)CC(=NC4=O)C(F)(F)F | | InChi: | InChI=1S/C19H13F3N6O3/c1-23-16(30)10-5-7-27-13(8-10)26-15(11-4-2-3-6-24-11)17(27)28-14(29)9-12(19(20,21)22)25-18(28)31/h2-8H,9H2,1H3,(H,23,30) | | 定義日: | 2021-03-22 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 3-[2,6-bis(oxidanylidene)-4-(trifluoromethyl)-5~{H}-pyrimidin-1-yl]-~{N}-methyl-2-pyridin-2-yl-imidazo[1,2-a]pyridine-7-carboxamide |
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 | | W4W | | 表記: | ({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile | | 組成式: | C11 H18 N2 O S | | SMILES: | O=C(CSCC#N)N1CCCCC1CC | | InChi: | InChI=1S/C11H18N2OS/c1-2-10-5-3-4-7-13(10)11(14)9-15-8-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | ({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile |
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 | | UV9 | | 表記: | 1-amino-4,4-dimethylcyclohexane-1-carboxamide | | 組成式: | C9 H18 N2 O | | SMILES: | O=C(N)C1(N)CCC(C)(C)CC1 | | InChi: | InChI=1S/C9H18N2O/c1-8(2)3-5-9(11,6-4-8)7(10)12/h3-6,11H2,1-2H3,(H2,10,12) | | 定義日: | 2022-08-26 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 1-amino-4,4-dimethylcyclohexane-1-carboxamide |
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 | | W50 | | 表記: | (2S)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol | | 組成式: | C13 H18 Br N O2 | | SMILES: | OC(COc1ccccc1Br)CN1CCCC1 | | InChi: | InChI=1S/C13H18BrNO2/c14-12-5-1-2-6-13(12)17-10-11(16)9-15-7-3-4-8-15/h1-2,5-6,11,16H,3-4,7-10H2/t11-/m0/s1 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | (2S)-1-(2-bromophenoxy)-3-(pyrrolidin-1-yl)propan-2-ol |
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 | | VPW | | 表記: | 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine | | 組成式: | C11 H12 Cl N | | SMILES: | Clc1ccc(cc1)C1=CCNCC1 | | InChi: | InChI=1S/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine |
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 | | W55 | | 表記: | 2H-1-benzopyran-3-carboxylic acid | | 組成式: | C10 H8 O3 | | SMILES: | O=C(O)C1=Cc2ccccc2OC1 | | InChi: | InChI=1S/C10H8O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-5H,6H2,(H,11,12) | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 2H-1-benzopyran-3-carboxylic acid |
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 | | U2U | | 表記: | N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide | | 組成式: | C23 H21 N3 O4 S | | SMILES: | COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cc2ccnc(N)c2cc1 | | InChi: | InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25) | | 定義日: | 2022-08-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide |
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 | | VQ2 | | 表記: | [4-(diethylcarbamoyl)phenyl]boronic acid | | 組成式: | C11 H16 B N O3 | | SMILES: | O=C(N(CC)CC)c1ccc(cc1)B(O)O | | InChi: | InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | [4-(diethylcarbamoyl)phenyl]boronic acid |
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 | | KQI | | 表記: | 6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide | | 組成式: | C19 H27 N5 O4 | | SMILES: | C[CH](O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O | | InChi: | InChI=1S/C19H27N5O4/c1-14(26)17(13-25)23-19(28)16(12-15-8-4-2-5-9-15)22-18(27)10-6-3-7-11-21-24-20/h2,4-5,8-9,13-14,16-17,26H,3,6-7,10-12H2,1H3,(H,22,27)(H,23,28)/t14-,16+,17-/m1/s1 | | 別名: | Beta-lactone antibacterial agent (open form) | | 定義日: | 2022-06-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 6-azido-~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide |
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 | | VQ6 | | 表記: | (2R)-(cyclopropylamino)(2,6-difluorophenyl)acetic acid | | 組成式: | C11 H11 F2 N O2 | | SMILES: | OC(=O)C(NC1CC1)c1c(F)cccc1F | | InChi: | InChI=1S/C11H11F2NO2/c12-7-2-1-3-8(13)9(7)10(11(15)16)14-6-4-5-6/h1-3,6,10,14H,4-5H2,(H,15,16)/t10-/m1/s1 | | 定義日: | 2022-09-02 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | (2R)-(cyclopropylamino)(2,6-difluorophenyl)acetic acid |
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 | | UVO | | 表記: | 5-methoxy-2-nitrosophenol | | 組成式: | C7 H7 N O3 | | SMILES: | O=Nc1ccc(cc1O)OC | | InChi: | InChI=1S/C7H7NO3/c1-11-5-2-3-6(8-10)7(9)4-5/h2-4,9H,1H3 | | 定義日: | 2022-08-26 | | 最終更新日: | 2022-10-28 | | 公開日: | 2022-11-02 | | 識別子（ID）: | 5-methoxy-2-nitrosophenol |
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