 | | RVL | | 表記: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C24 H21 Cl N4 O3 | | SMILES: | CNC(=O)C1(CC1)N1CC(c2cc(Cl)ccc2C1=O)C(=O)Nc1cncc2ccccc21 | | InChi: | InChI=1S/C24H21ClN4O3/c1-26-23(32)24(8-9-24)29-13-19(18-10-15(25)6-7-17(18)22(29)31)21(30)28-20-12-27-11-14-4-2-3-5-16(14)20/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,32)(H,28,30)/t19-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[1-(methylcarbamoyl)cyclopropyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
|
 | | UQ4 | | 表記: | N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine | | 組成式: | C9 H8 N4 O5 | | SMILES: | C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O | | InChi: | InChI=1S/C9H8N4O5/c14-7(15)3-4-10-5-1-2-6(13(16)17)9-8(5)11-18-12-9/h1-2,10H,3-4H2,(H,14,15) | | 定義日: | 2020-05-27 | | 最終更新日: | 2023-11-03 | | 公開日: | 2020-06-03 | | 識別子（ID）: | N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine |
|
 | | PVO | | 表記: | 2,2-bis(oxidanyl)propanoic acid | | 組成式: | C3 H6 O4 | | SMILES: | CC(O)(O)C(O)=O | | InChi: | InChI=1S/C3H6O4/c1-3(6,7)2(4)5/h6-7H,1H3,(H,4,5) | | 定義日: | 2016-08-23 | | 最終更新日: | 2023-11-03 | | 公開日: | 2017-09-13 | | 識別子（ID）: | 2,2-bis(oxidanyl)propanoic acid |
|
 | | TXY | | 表記: | 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine | | 組成式: | C9 H13 N O4 | | SMILES: | O=C(O)C(N)CC1=CC=C(O)C(O)C1 | | InChi: | InChI=1S/C9H13NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,6,8,11-12H,3-4,10H2,(H,13,14)/t6-,8-/m0/s1 | | 定義日: | 2013-05-27 | | 最終更新日: | 2023-11-03 | | 公開日: | 2014-06-25 | | 識別子（ID）: | 3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine |
|
 | | XXA | | 表記: | 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid | | 組成式: | C11 H19 N O3 | | SMILES: | O=C(O)C(NC)C(O)C(C/C=C/C=C)C | | InChi: | InChI=1S/C11H19NO3/c1-4-5-6-7-8(2)10(13)9(12-3)11(14)15/h4-6,8-10,12-13H,1,7H2,2-3H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1 | | 定義日: | 2010-11-19 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | 2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid |
|
 | | NSR | | 表記: | (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide | | 組成式: | C19 H15 Cl N2 O2 | | SMILES: | Clc1ccc2OCCC(c2c1)C(=O)Nc1cncc2ccccc21 | | InChi: | InChI=1S/C19H15ClN2O2/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1 | | 定義日: | 2023-08-16 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
|
 | | PVR | | 表記: | 2-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-3-yl)acetamide | | 組成式: | C16 H22 N4 O2 | | SMILES: | O=C(CN1CCN(CC1)C(C)=O)Nc1cnccc1C1CC1 | | InChi: | InChI=1S/C16H22N4O2/c1-12(21)20-8-6-19(7-9-20)11-16(22)18-15-10-17-5-4-14(15)13-2-3-13/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,18,22) | | 定義日: | 2023-08-18 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 2-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-3-yl)acetamide |
|
 | | TY1 | | 表記: | O-tert-butyl-L-tyrosine | | 組成式: | C13 H19 N O3 | | SMILES: | O=C(O)C(N)Cc1ccc(OC(C)(C)C)cc1 | | InChi: | InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)/t11-/m0/s1 | | 定義日: | 2010-10-06 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | O-tert-butyl-L-tyrosine |
|
 | | O87 | | 表記: | 4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one | | 組成式: | C21 H18 F3 N3 O2 | | SMILES: | O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c1cc(ccc1)C(F)(F)F | | InChi: | InChI=1S/C21H18F3N3O2/c22-21(23,24)14-4-3-5-15(12-14)26-8-10-27(11-9-26)20(29)17-13-19(28)25-18-7-2-1-6-16(17)18/h1-7,12-13H,8-11H2,(H,25,28) | | 定義日: | 2023-08-17 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one |
|
 | | TY2 | | 表記: | 3-AMINO-L-TYROSINE | | 組成式: | C9 H12 N2 O3 | | SMILES: | O=C(O)C(N)Cc1ccc(O)c(N)c1 | | InChi: | InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1 | | 定義日: | 2007-11-17 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | 3-amino-L-tyrosine |
|
 | | RVR | | 表記: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide | | 組成式: | C18 H18 Cl N3 O3 S | | SMILES: | Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 | | InChi: | InChI=1S/C18H18ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h5-8,10,15,21H,1-4,9H2,(H,22,23)/t15-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
|
 | | NSU | | 表記: | N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine | | 組成式: | C13 H18 N4 O6 | | SMILES: | OC(=O)CN(C1COCC1N)C(=O)CN1C=C(C)C(=O)NC1=O | | InChi: | InChI=1S/C13H18N4O6/c1-7-2-16(13(22)15-12(7)21)3-10(18)17(4-11(19)20)9-6-23-5-8(9)14/h2,8-9H,3-6,14H2,1H3,(H,19,20)(H,15,21,22)/t8-,9-/m0/s1 | | 定義日: | 2022-04-07 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-04-05 | | 識別子（ID）: | N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine |
|
 | | PH6 | | 表記: | (4S)-4-cyclohexyl-L-proline | | 組成式: | C11 H19 N O2 | | SMILES: | O=C(O)C2NCC(C1CCCCC1)C2 | | InChi: | InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1 | | 定義日: | 2015-02-06 | | 最終更新日: | 2023-11-03 | | 公開日: | 2015-06-03 | | 識別子（ID）: | (4S)-4-cyclohexyl-L-proline |
|
 | | VLL | | 表記: | (2S)-2,3-DIAMINOBUTANOIC ACID | | 組成式: | C4 H10 N2 O2 | | SMILES: | O=C(O)C(N)C(N)C | | InChi: | InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m1/s1 | | 別名: | L-THREO-2,3-DIAMINO-BUTYRIC ACID | | 定義日: | 2004-07-16 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | (2S,3R)-2,3-diaminobutanoic acid |
|
 | | 00S | | 表記: | 4-(aminomethyl)benzenecarboximidamide | | 組成式: | C8 H11 N3 | | SMILES: | [N@H]=C(c1ccc(cc1)CN)N | | InChi: | InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11) | | 定義日: | 2010-11-12 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | 4-(aminomethyl)benzenecarboximidamide |
|
 | | ZIQ | | 表記: | alpha-methyl-L-tryptophan | | 組成式: | C12 H14 N2 O2 | | SMILES: | NC(C(O)=O)(Cc1cnc2c1cccc2)C | | InChi: | InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)/t12-/m0/s1 | | 定義日: | 2018-06-13 | | 最終更新日: | 2023-11-03 | | 公開日: | 2020-01-01 | | 識別子（ID）: | alpha-methyl-L-tryptophan |
|
 | | PH8 | | 表記: | 5-phenyl-L-norvaline | | 組成式: | C11 H15 N O2 | | SMILES: | C(O)(=O)C(N)CCCc1ccccc1 | | InChi: | InChI=1S/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1 | | 定義日: | 2015-03-10 | | 最終更新日: | 2023-11-03 | | 公開日: | 2015-04-15 | | 識別子（ID）: | 5-phenyl-L-norvaline |
|
 | | TY5 | | 表記: | O-benzyl-L-tyrosine | | 組成式: | C16 H17 N O3 | | SMILES: | O=C(O)C(N)Cc2ccc(OCc1ccccc1)cc2 | | InChi: | InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1 | | 定義日: | 2010-12-10 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | O-benzyl-L-tyrosine |
|
 | | PHA | | 表記: | PHENYLALANINAL | | 組成式: | C9 H11 N O | | SMILES: | O=CC(N)Cc1ccccc1 | | InChi: | InChI=1S/C9H11NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,7,9H,6,10H2/t9-/m0/s1 | | 定義日: | 1999-07-08 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | (2S)-2-amino-3-phenylpropanal |
|
 | | TY8 | | 表記: | 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine | | 組成式: | C9 H11 N O7 | | SMILES: | O=C(O)C(N)Cc1c(OO)cc(OO)c(O)c1 | | InChi: | InChI=1S/C9H11NO7/c10-5(9(12)13)1-4-2-6(11)8(17-15)3-7(4)16-14/h2-3,5,11,14-15H,1,10H2,(H,12,13)/t5-/m0/s1 | | 定義日: | 2010-07-19 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | 2,4-bis(hydroperoxy)-5-hydroxy-L-phenylalanine |
|
 | | 5MW | | 表記: | (2~{S})-5-[4-(aminomethyl)-1,2,3-triazol-1-yl]-2-azanyl-pentanoic acid | | 組成式: | C8 H15 N5 O2 | | SMILES: | NCc1cn(CCC[CH](N)C(O)=O)nn1 | | InChi: | InChI=1S/C8H15N5O2/c9-4-6-5-13(12-11-6)3-1-2-7(10)8(14)15/h5,7H,1-4,9-10H2,(H,14,15)/t7-/m0/s1 | | 定義日: | 2015-10-23 | | 最終更新日: | 2023-11-03 | | 公開日: | 2016-05-18 | | 識別子（ID）: | (2~{S})-5-[4-(aminomethyl)-1,2,3-triazol-1-yl]-2-azanyl-pentanoic acid |
|
 | | TYB | | 表記: | TYROSINAL | | 組成式: | C9 H11 N O2 | | SMILES: | O=CC(N)Cc1ccc(O)cc1 | | InChi: | InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1 | | 定義日: | 2000-12-01 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | (2S)-2-amino-3-(4-hydroxyphenyl)propanal |
|
 | | RW0 | | 表記: | (3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C24 H23 Cl N4 O5 S | | SMILES: | CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1c2cc(Cl)ccc2C(=O)N(CC(=O)NC)C1C | | InChi: | InChI=1S/C24H23ClN4O5S/c1-13-22(19-9-15(25)4-6-18(19)24(32)29(13)12-21(30)26-2)23(31)28-20-11-27-10-14-8-16(35(3,33)34)5-7-17(14)20/h4-11,13,22H,12H2,1-3H3,(H,26,30)(H,28,31)/t13-,22-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (3R,4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-3-methyl-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
|
 | | PHD | | 表記: | ASPARTYL PHOSPHATE | | 組成式: | C4 H8 N O7 P | | SMILES: | O=C(OP(=O)(O)O)CC(C(=O)O)N | | InChi: | InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1 | | 定義日: | 1999-10-06 | | 最終更新日: | 2023-11-03 | | 識別子（ID）: | 4-oxo-O-phosphono-L-homoserine |
|
 | | 010 | | 表記: | phenylmethanol | | 組成式: | C7 H8 O | | SMILES: | OCc1ccccc1 | | InChi: | InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | | 定義日: | 2010-11-15 | | 最終更新日: | 2023-11-03 | | 公開日: | 2013-12-25 | | 識別子（ID）: | phenylmethanol |
|
