 | | HTR | | 表記: | BETA-HYDROXYTRYPTOPHANE | | 組成式: | C11 H12 N2 O3 | | SMILES: | O=C(O)C(N)C(O)c2c1ccccc1nc2 | | InChi: | InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1 | | 定義日: | 1999-07-08 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | (betaS)-beta-hydroxy-L-tryptophan |
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 | | HTY | | 表記: | (betaR)-beta-hydroxy-D-tyrosine | | 組成式: | C9 H11 N O4 | | SMILES: | O=C(O)C(N)C(O)c1ccc(O)cc1 | | InChi: | InChI=1S/C9H11NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7-8,11-12H,10H2,(H,13,14)/t7-,8-/m1/s1 | | 定義日: | 2002-09-02 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | (betaR)-beta-hydroxy-D-tyrosine |
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 | | VDK | | 表記: | [(1S,3S)-3-carboxycyclohexyl]azanium | | 組成式: | C7 H14 N O2 | | SMILES: | [NH3+][CH]1CCC[CH](C1)C(O)=O | | InChi: | InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/p+1/t5-,6-/m0/s1 | | 定義日: | 2021-05-07 | | 最終更新日: | 2023-11-03 | | 公開日: | 2021-08-11 | | 識別子（ID）: | [(1~{S},3~{S})-3-carboxycyclohexyl]azanium |
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 | | ZPO | | 表記: | pyrazolidine-1-carboxylic acid | | 組成式: | C4 H8 N2 O2 | | SMILES: | N1CCCN1C(O)=O | | InChi: | InChI=1S/C4H8N2O2/c7-4(8)6-3-1-2-5-6/h5H,1-3H2,(H,7,8) | | 定義日: | 2018-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2019-07-03 | | 識別子（ID）: | pyrazolidine-1-carboxylic acid |
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 | | VDQ | | 表記: | 4-morpholin-4-ylaniline | | 組成式: | C10 H14 N2 O | | SMILES: | Nc1ccc(cc1)N2CCOCC2 | | InChi: | InChI=1S/C10H14N2O/c11-9-1-3-10(4-2-9)12-5-7-13-8-6-12/h1-4H,5-8,11H2 | | 別名: | 4-Morpholinoaniline | | 定義日: | 2021-05-07 | | 最終更新日: | 2023-11-03 | | 公開日: | 2021-08-11 | | 識別子（ID）: | 4-morpholin-4-ylaniline |
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 | | Z7Z | | 表記: | biphenyl-4-carboxylic acid | | 組成式: | C13 H10 O2 | | SMILES: | O=C(O)c2ccc(c1ccccc1)cc2 | | InChi: | InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15) | | 定義日: | 2012-12-17 | | 最終更新日: | 2023-11-03 | | 公開日: | 2021-09-01 | | 識別子（ID）: | biphenyl-4-carboxylic acid |
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 | | FY2 | | 表記: | 2,3-difluoro-L-tyrosine | | 組成式: | C9 H9 F2 N O3 | | SMILES: | NC(Cc1c(c(F)c(O)cc1)F)C(=O)O | | InChi: | InChI=1S/C9H9F2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/t5-/m0/s1 | | 定義日: | 2015-07-13 | | 最終更新日: | 2023-11-03 | | 公開日: | 2016-06-22 | | 識別子（ID）: | 2,3-difluoro-L-tyrosine |
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 | | FY3 | | 表記: | 2,3,5-trifluoro-L-tyrosine | | 組成式: | C9 H8 F3 N O3 | | SMILES: | NC(C(=O)O)Cc1cc(F)c(c(c1F)F)O | | InChi: | InChI=1S/C9H8F3NO3/c10-4-1-3(2-5(13)9(15)16)6(11)7(12)8(4)14/h1,5,14H,2,13H2,(H,15,16)/t5-/m0/s1 | | 定義日: | 2015-07-13 | | 最終更新日: | 2023-11-03 | | 公開日: | 2016-07-13 | | 識別子（ID）: | 2,3,5-trifluoro-L-tyrosine |
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 | | G1X | | 表記: | (2S)-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid | | 組成式: | C9 H9 N O4 | | SMILES: | N[CH](CC1=CC(=O)C(=O)C=C1)C(O)=O | | InChi: | InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 | | 別名: | L-dopaquinone | | 定義日: | 2020-07-15 | | 最終更新日: | 2023-11-03 | | 公開日: | 2021-06-16 | | 識別子（ID）: | (2~{S})-2-azanyl-3-[3,4-bis(oxidanylidene)cyclohexa-1,5-dien-1-yl]propanoic acid |
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 | | VLT | | 表記: | (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid | | 組成式: | C11 H13 N O3 | | SMILES: | O=C(O)C=CC(N)Cc1ccc(O)cc1 | | InChi: | InChI=1S/C11H13NO3/c12-9(3-6-11(14)15)7-8-1-4-10(13)5-2-8/h1-6,9,13H,7,12H2,(H,14,15)/b6-3+/t9-/m1/s1 | | 定義日: | 2010-09-24 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | (2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid |
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 | | VM9 | | 表記: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine | | 組成式: | C29 H31 Cl F5 N7 O | | SMILES: | FC1CC2(CCCN2C1)COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc2c(n1)N1CC2CCC(N2)C1 | | InChi: | InChI=1S/C29H31ClF5N7O/c1-14-7-20(36)38-25(22(14)29(33,34)35)21-19(30)8-18-24(23(21)32)39-27(40-26(18)41-11-16-3-4-17(12-41)37-16)43-13-28-5-2-6-42(28)10-15(31)9-28/h7-8,15-17,37H,2-6,9-13H2,1H3,(H2,36,38)/t15-,16-,17+,28+/m1/s1 | | 定義日: | 2023-09-13 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine |
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 | | G2Z | | 表記: | [(2~{S})-2-azanylpropyl]carbamic acid | | 組成式: | C4 H10 N2 O2 | | SMILES: | C[CH](N)CNC(O)=O | | InChi: | InChI=1S/C4H10N2O2/c1-3(5)2-6-4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1 | | 定義日: | 2018-08-23 | | 最終更新日: | 2023-11-03 | | 公開日: | 2021-02-17 | | 識別子（ID）: | [(2~{S})-2-azanylpropyl]carbamic acid |
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 | | 2GX | | 表記: | beta-phenyl-L-phenylalanine | | 組成式: | C15 H15 N O2 | | SMILES: | O=C(O)C(N)C(c1ccccc1)c2ccccc2 | | InChi: | InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m0/s1 | | 定義日: | 2013-02-15 | | 最終更新日: | 2023-11-03 | | 公開日: | 2016-10-26 | | 識別子（ID）: | beta-phenyl-L-phenylalanine |
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 | | VNW | | 表記: | 8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid | | 組成式: | C11 H10 N2 O2 Se | | SMILES: | C[Se]c1cc(nc2c(N)cccc12)C(O)=O | | InChi: | InChI=1S/C11H10N2O2Se/c1-16-9-5-8(11(14)15)13-10-6(9)3-2-4-7(10)12/h2-5H,12H2,1H3,(H,14,15) | | 定義日: | 2023-09-14 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-10-11 | | 識別子（ID）: | 8-azanyl-4-methylselanyl-quinoline-2-carboxylic acid |
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 | | VO8 | | 表記: | 5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile | | 組成式: | C29 H23 N3 O4 | | SMILES: | N#Cc1ccc2c(c1)cccc2Oc1ccccc1OCCN1c2ccccc2N(C(=O)CC)C1=O | | InChi: | InChI=1S/C29H23N3O4/c1-2-28(33)32-24-10-4-3-9-23(24)31(29(32)34)16-17-35-26-11-5-6-12-27(26)36-25-13-7-8-21-18-20(19-30)14-15-22(21)25/h3-15,18H,2,16-17H2,1H3 | | 定義日: | 2023-09-14 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 5-{2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile |
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 | | VOI | | 表記: | 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide | | 組成式: | C20 H19 N3 O3 | | SMILES: | CN(C)C(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N | | InChi: | InChI=1S/C20H19N3O3/c1-22(2)20(24)9-11-25-18-6-3-4-7-19(18)26-17-8-5-10-23-14-15(13-21)12-16(17)23/h3-8,10,12,14H,9,11H2,1-2H3 | | 定義日: | 2023-09-14 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 3-(2-{[(4S)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N,N-dimethylpropanamide |
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 | | VOU | | 表記: | (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile | | 組成式: | C22 H21 N3 O3 | | SMILES: | O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCCC1 | | InChi: | InChI=1S/C22H21N3O3/c23-15-17-14-18-19(8-5-12-25(18)16-17)28-21-7-2-1-6-20(21)27-13-9-22(26)24-10-3-4-11-24/h1-2,5-8,12,14,16H,3-4,9-11,13H2 | | 定義日: | 2023-09-14 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile |
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 | | 2IQ | | 表記: | 2-(hexylamino)ethanoic acid | | 組成式: | C8 H17 N O2 | | SMILES: | CCCCCCNCC(O)=O | | InChi: | InChI=1S/C8H17NO2/c1-2-3-4-5-6-9-7-8(10)11/h9H,2-7H2,1H3,(H,10,11) | | 定義日: | 2022-01-28 | | 最終更新日: | 2023-11-03 | | 公開日: | 2022-08-31 | | 識別子（ID）: | 2-(hexylamino)ethanoic acid |
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 | | VP2 | | 表記: | 3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide | | 組成式: | C20 H17 F2 N3 O3 | | SMILES: | FC(F)CNC(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N | | InChi: | InChI=1S/C20H17F2N3O3/c21-19(22)12-24-20(26)7-9-27-17-4-1-2-5-18(17)28-16-6-3-8-25-13-14(11-23)10-15(16)25/h1-6,8,10,13,19H,7,9,12H2,(H,24,26) | | 定義日: | 2023-09-14 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide |
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 | | G5G | | 表記: | (2S,4S)-2-amino-4,5-dihydroxy-4-methylpentanoic acid | | 組成式: | C6 H13 N O4 | | SMILES: | C(CC(N)C(O)=O)(CO)(C)O | | InChi: | InChI=1S/C6H13NO4/c1-6(11,3-8)2-4(7)5(9)10/h4,8,11H,2-3,7H2,1H3,(H,9,10)/t4-,6-/m0/s1 | | 定義日: | 2018-05-04 | | 最終更新日: | 2023-11-03 | | 公開日: | 2018-09-19 | | 識別子（ID）: | (2S,4S)-2-amino-4,5-dihydroxy-4-methylpentanoic acid (non-preferred name) |
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 | | VPB | | 表記: | (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile | | 組成式: | C22 H21 N3 O4 | | SMILES: | O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCOCC1 | | InChi: | InChI=1S/C22H21N3O4/c23-15-17-14-18-19(6-3-8-25(18)16-17)29-21-5-2-1-4-20(21)28-11-7-22(26)24-9-12-27-13-10-24/h1-6,8,14,16H,7,9-13H2 | | 定義日: | 2023-09-14 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile |
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 | | 2JH | | 表記: | 3-cyclobutyl-L-alanine | | 組成式: | C7 H13 N O2 | | SMILES: | O=C(O)C(N)CC1CCC1 | | InChi: | InChI=1S/C7H13NO2/c8-6(7(9)10)4-5-2-1-3-5/h5-6H,1-4,8H2,(H,9,10)/t6-/m0/s1 | | 定義日: | 2013-10-31 | | 最終更新日: | 2023-11-03 | | 公開日: | 2013-11-20 | | 識別子（ID）: | 3-cyclobutyl-L-alanine |
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 | | VPV | | 表記: | (2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid | | 組成式: | C13 H22 N2 O7 | | SMILES: | C(=O)(O)C(N)CCCC/N=C(/C(O)=O)CC(CCC(=O)O)O | | InChi: | InChI=1S/C13H22N2O7/c14-9(12(19)20)3-1-2-6-15-10(13(21)22)7-8(16)4-5-11(17)18/h8-9,16H,1-7,14H2,(H,17,18)(H,19,20)(H,21,22)/b15-10+/t8-,9+/m1/s1 | | 定義日: | 2020-09-02 | | 最終更新日: | 2023-11-03 | | 公開日: | 2021-09-22 | | 識別子（ID）: | (2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid |
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 | | 2JN | | 表記: | 2-methyl-D-norleucine | | 組成式: | C7 H15 N O2 | | SMILES: | O=C(O)C(N)(CCCC)C | | InChi: | InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1 | | 定義日: | 2013-11-01 | | 最終更新日: | 2023-11-03 | | 公開日: | 2014-02-19 | | 識別子（ID）: | 2-methyl-D-norleucine |
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 | | VQ0 | | 表記: | 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile | | 組成式: | C19 H12 Cl3 N3 O4 | | SMILES: | N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O | | InChi: | InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27) | | 定義日: | 2023-09-15 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile |
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