 | | IHV | | 表記: | 2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]pyrazine | | 組成式: | C19 H22 N4 | | SMILES: | Cn1cc(nc1CCc1nc(C)c(C)nc1C)c1ccccc1 | | InChi: | InChI=1S/C19H22N4/c1-13-14(2)21-17(15(3)20-13)10-11-19-22-18(12-23(19)4)16-8-6-5-7-9-16/h5-9,12H,10-11H2,1-4H3 | | 定義日: | 2022-01-25 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 2,3,5-trimethyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]pyrazine |
|
 | | IJT | | 表記: | 2-methyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline | | 組成式: | C20 H18 N4 O | | SMILES: | Cn1cc(nc1COc1nc2ccccc2nc1C)c1ccccc1 | | InChi: | InChI=1S/C20H18N4O/c1-14-20(23-17-11-7-6-10-16(17)21-14)25-13-19-22-18(12-24(19)2)15-8-4-3-5-9-15/h3-12H,13H2,1-2H3 | | 定義日: | 2022-01-26 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 2-methyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]quinoxaline |
|
 | | IJW | | 表記: | 6-cyclopropyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-N-[(3S)-oxolan-3-yl]pyrazine-2-carboxamide | | 組成式: | C23 H25 N5 O3 | | SMILES: | O=C(NC1CCOC1)c1nc(cnc1OCc1nc(cn1C)c1ccccc1)C1CC1 | | InChi: | InChI=1S/C23H25N5O3/c1-28-12-19(15-5-3-2-4-6-15)26-20(28)14-31-23-21(22(29)25-17-9-10-30-13-17)27-18(11-24-23)16-7-8-16/h2-6,11-12,16-17H,7-10,13-14H2,1H3,(H,25,29)/t17-/m0/s1 | | 定義日: | 2022-01-26 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 6-cyclopropyl-3-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-N-[(3S)-oxolan-3-yl]pyrazine-2-carboxamide |
|
 | | IK6 | | 表記: | 5-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4-carboxamide | | 組成式: | C21 H19 N7 O2 | | SMILES: | O=C(Nc1ccn2cc(nc2n1)c1ccccc1)c1cnn(C)c1C(=O)N1CCC1 | | InChi: | InChI=1S/C21H19N7O2/c1-26-18(20(30)27-9-5-10-27)15(12-22-26)19(29)24-17-8-11-28-13-16(23-21(28)25-17)14-6-3-2-4-7-14/h2-4,6-8,11-13H,5,9-10H2,1H3,(H,23,24,25,29) | | 定義日: | 2022-01-26 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 5-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4-carboxamide |
|
 | | ILZ | | 表記: | 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide | | 組成式: | C21 H24 N6 O2 | | SMILES: | O=C(c1cnn(C)c1C(=O)NCCc1nc(cn1C)c1ccccc1)N1CCC1 | | InChi: | InChI=1S/C21H24N6O2/c1-25-14-17(15-7-4-3-5-8-15)24-18(25)9-10-22-20(28)19-16(13-23-26(19)2)21(29)27-11-6-12-27/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,22,28) | | 定義日: | 2022-01-26 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide |
|
 | | H81 | | 表記: | N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-ynamide | | 組成式: | C21 H28 N6 O3 | | SMILES: | c21cc(OCCN)c(cc1c(nc(n2)N3CCCC3)NCCCNC(C#C)=O)OC | | InChi: | InChI=1S/C21H28N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h1,13-14H,4-12,22H2,2H3,(H,23,28)(H,24,25,26) | | 定義日: | 2018-06-14 | | 最終更新日: | 2025-07-25 | | 公開日: | 2025-07-30 | | 識別子（ID）: | N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-ynamide |
|
 | | JXI | | 表記: | 1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | | 組成式: | C18 H16 N6 O | | SMILES: | Cn1cc(nc1/C=C/C1=Nc2c(cnn2C)C(=O)N1)c1ccccc1 | | InChi: | InChI=1S/C18H16N6O/c1-23-11-14(12-6-4-3-5-7-12)20-16(23)9-8-15-21-17-13(18(25)22-15)10-19-24(17)2/h3-11H,1-2H3,(H,21,22,25)/b9-8+ | | 定義日: | 2022-02-02 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
|
 | | K4L | | 表記: | 5-(2-phenylethyl)[3,4'-bipyridin]-6(1H)-one | | 組成式: | C18 H16 N2 O | | SMILES: | O=C1NC=C(C=C1CCc1ccccc1)c1ccncc1 | | InChi: | InChI=1S/C18H16N2O/c21-18-16(7-6-14-4-2-1-3-5-14)12-17(13-20-18)15-8-10-19-11-9-15/h1-5,8-13H,6-7H2,(H,20,21) | | 定義日: | 2022-02-02 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 5-(2-phenylethyl)[3,4'-bipyridin]-6(1H)-one |
|
 | | K4U | | 表記: | 6-cyclopropyl-N-{4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide | | 組成式: | C21 H24 N8 O S | | SMILES: | O=C(Nc1nc(CN2CCCCC2)cs1)c1nc(cnc1Nc1cncnc1)C1CC1 | | InChi: | InChI=1S/C21H24N8OS/c30-20(28-21-26-16(12-31-21)11-29-6-2-1-3-7-29)18-19(25-15-8-22-13-23-9-15)24-10-17(27-18)14-4-5-14/h8-10,12-14H,1-7,11H2,(H,24,25)(H,26,28,30) | | 定義日: | 2022-02-03 | | 最終更新日: | 2025-07-25 | | 公開日: | 2022-10-12 | | 識別子（ID）: | 6-cyclopropyl-N-{4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide |
|
 | | A1B9Y | | 表記: | 4,4'-(thiophene-2,5-diyl)dibenzoic acid | | 組成式: | C18 H12 O4 S | | SMILES: | O=C(O)c1ccc(cc1)c1ccc(s1)c1ccc(cc1)C(=O)O | | InChi: | InChI=1S/C18H12O4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H,19,20)(H,21,22) | | 定義日: | 2025-04-15 | | 最終更新日: | 2025-07-25 | | 公開日: | 2025-07-30 | | 識別子（ID）: | 4,4'-(thiophene-2,5-diyl)dibenzoic acid |
|
 | | A1B9Z | | 表記: | 2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid | | 組成式: | C20 H16 O4 S | | SMILES: | O=C(O)Cc1ccc(cc1)c1ccc(s1)c1ccc(CC(=O)O)cc1 | | InChi: | InChI=1S/C20H16O4S/c21-19(22)11-13-1-5-15(6-2-13)17-9-10-18(25-17)16-7-3-14(4-8-16)12-20(23)24/h1-10H,11-12H2,(H,21,22)(H,23,24) | | 定義日: | 2025-04-15 | | 最終更新日: | 2025-07-25 | | 公開日: | 2025-07-30 | | 識別子（ID）: | 2,2'-[thiophene-2,5-diyldi(4,1-phenylene)]diacetic acid |
|
 | | NOT | | 表記: | 6-Azido-L-lysine | | 組成式: | C6 H12 N4 O2 | | SMILES: | [N-]=[N+]=N/CCCCC(N)C(=O)O | | InChi: | InChI=1S/C6H12N4O2/c7-5(6(11)12)3-1-2-4-9-10-8/h5H,1-4,7H2,(H,11,12)/t5-/m0/s1 | | 別名: | (S)-2-Amino-6-azidohexanoic acid | | 定義日: | 2009-05-08 | | 最終更新日: | 2025-07-23 | | 識別子（ID）: | 6-azido-L-norleucine |
|
 | | LHV | | 表記: | (2S)-2-hydroxy-3-methylbutanoic acid | | 組成式: | C5 H10 O3 | | SMILES: | O=C(O)C(O)C(C)C | | InChi: | InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1 | | 定義日: | 2012-10-16 | | 最終更新日: | 2025-07-23 | | 公開日: | 2016-04-20 | | 識別子（ID）: | (2S)-2-hydroxy-3-methylbutanoic acid |
|
 | | Q75 | | 表記: | Thiazole-histidine | | 組成式: | C6 H8 N2 O2 S | | SMILES: | N[CH](Cc1scnc1)C(O)=O | | InChi: | InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-8-3-11-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1 | | 別名: | (2S)-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid | | 定義日: | 2020-05-26 | | 最終更新日: | 2025-07-23 | | 公開日: | 2021-04-28 | | 識別子（ID）: | (2~{S})-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid |
|
 | | 32S | | 表記: | 6-Seleno-tryptophan | | 組成式: | C9 H10 N2 O2 Se | | SMILES: | O=C(O)C(N)Cc2c1[se]ccc1nc2 | | InChi: | InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1 | | 別名: | (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID | | 定義日: | 2003-12-30 | | 最終更新日: | 2025-07-23 | | 識別子（ID）: | 3-(4H-selenopheno[3,2-b]pyrrol-6-yl)-L-alanine |
|
 | | 32T | | 表記: | (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID | | 組成式: | C9 H10 N2 O2 S | | SMILES: | O=C(O)C(N)Cc2c1sccc1nc2 | | InChi: | InChI=1S/C9H10N2O2S/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1 | | 定義日: | 2003-12-30 | | 最終更新日: | 2025-07-23 | | 識別子（ID）: | 3-(4H-thieno[3,2-b]pyrrol-6-yl)-L-alanine |
|
 | | 3TY | | 表記: | 3-(Phenylhydrazono)-L-tyrosine | | 組成式: | C16 H17 N3 O4 | | SMILES: | O=C2C=C(O)/C(=N/NCc1ccccc1)C=C2CC(C(=O)O)N | | InChi: | InChI=1S/C16H17N3O4/c17-12(16(22)23)6-11-7-13(15(21)8-14(11)20)19-18-9-10-4-2-1-3-5-10/h1-5,7-8,12,18,21H,6,9,17H2,(H,22,23)/b19-13+/t12-/m0/s1 | | 別名: | 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA-1,4-DIEN-1-YL]-L-ALANINE | | 定義日: | 2004-08-11 | | 最終更新日: | 2025-07-23 | | 識別子（ID）: | 3-[(3E)-3-(benzylhydrazono)-4-hydroxy-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine |
|
 | | A66 | | 表記: | N-(3,7-Diaminopurin-6-ylacetyl)-L-lysine | | 組成式: | C15 H24 N8 O3 | | SMILES: | O=C(O)C(N(C(=O)Cn1c2ncnc(c2nc1)N)CCN)CCCCN | | InChi: | InChI=1S/C15H24N8O3/c16-4-2-1-3-10(15(25)26)23(6-5-17)11(24)7-22-9-21-12-13(18)19-8-20-14(12)22/h8-10H,1-7,16-17H2,(H,25,26)(H2,18,19,20)/t10-/m1/s1 | | 別名: | 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE | | 定義日: | 2003-02-19 | | 最終更新日: | 2025-07-23 | | 識別子（ID）: | N~2~-(2-aminoethyl)-N~2~-[(6-amino-9H-purin-9-yl)acetyl]-D-lysine |
|
 | | BNO | | 表記: | NORLEUCINE BORONIC ACID | | 組成式: | C5 H14 B N O2 | | SMILES: | OB(O)C(N)CCCC | | InChi: | InChI=1S/C5H14BNO2/c1-2-3-4-5(7)6(8)9/h5,8-9H,2-4,7H2,1H3/t5-/m0/s1 | | 定義日: | 1999-07-08 | | 最終更新日: | 2025-07-23 | | 識別子（ID）: | [(1R)-1-aminopentyl]boronic acid |
|
 | | 6BR | | 表記: | threoninevanadate | | 組成式: | C4 H8 N O7 V | | SMILES: | NC(C(O[V]([O-])(=O)([O-])[O-])C)C(O)=O | | InChi: | InChI=1S/C4H8NO3.4O.V/c1-2(6)3(5)4(7)8 | | 定義日: | 2016-03-03 | | 最終更新日: | 2025-07-23 | | 公開日: | 2016-06-15 | | 識別子（ID）: | trioxido(oxo)(L-threoninato-kappaO~3~)vanadate(3-) |
|
 | | HSK | | 表記: | 3-hydroxy-L-histidine | | 組成式: | C6 H9 N3 O3 | | SMILES: | O=C(O)C(N)Cc1cncn1O | | InChi: | InChI=1S/C6H9N3O3/c7-5(6(10)11)1-4-2-8-3-9(4)12/h2-3,5,12H,1,7H2,(H,10,11)/t5-/m0/s1 | | 定義日: | 2014-05-01 | | 最終更新日: | 2025-07-23 | | 公開日: | 2014-09-03 | | 識別子（ID）: | 3-hydroxy-L-histidine |
|
 | | FGL | | 表記: | 2-AMINOPROPANEDIOIC ACID | | 組成式: | C3 H5 N O4 | | SMILES: | O=C(O)C(N)C(=O)O | | InChi: | InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8) | | 定義日: | 1999-07-08 | | 最終更新日: | 2025-07-23 | | 識別子（ID）: | aminopropanedioic acid |
|
 | | 4DU | | 表記: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine | | 組成式: | C11 H15 N4 O6 P | | SMILES: | O=P(O)(O)OCC1OC(CC1O)n1cnc2c1ccnc2N | | InChi: | InChI=1S/C11H15N4O6P/c12-11-10-6(1-2-13-11)15(5-14-10)9-3-7(16)8(21-9)4-20-22(17,18)19/h1-2,5,7-9,16H,3-4H2,(H2,12,13)(H2,17,18,19)/t7-,8+,9+/m0/s1 | | 定義日: | 2012-03-28 | | 最終更新日: | 2025-07-21 | | 識別子（ID）: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine |
|
 | | WQI | | 表記: | 2-chloranyl-~{N}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide | | 組成式: | C14 H18 Cl I N2 O3 S | | SMILES: | ClCC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(I)cc2 | | InChi: | InChI=1S/C14H18ClIN2O3S/c15-9-14(19)17-10-11-5-7-18(8-6-11)22(20,21)13-3-1-12(16)2-4-13/h1-4,11H,5-10H2,(H,17,19) | | 定義日: | 2023-10-10 | | 最終更新日: | 2025-07-21 | | 公開日: | 2025-04-16 | | 識別子（ID）: | 2-chloranyl-~{N}-[[1-(4-iodophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide |
|
 | | A1CAJ | | 表記: | (1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate | | 組成式: | C38 H50 N2 O8 S | | SMILES: | COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1CCCC21CCOC(C2)c1ccccc1OC | | InChi: | InChI=1S/C38H50N2O8S/c1-27(2)25-40(49(43,44)30-18-16-29(45-3)17-19-30)26-33(41)32(23-28-11-6-5-7-12-28)39-37(42)48-36-15-10-20-38(36)21-22-47-35(24-38)31-13-8-9-14-34(31)46-4/h5-9,11-14,16-19,27,32-33,35-36,41H,10,15,20-26H2,1-4H3,(H,39,42)/t32-,33+,35-,36-,38-/m0/s1 | | 定義日: | 2025-04-23 | | 最終更新日: | 2025-07-18 | | 公開日: | 2025-07-23 | | 識別子（ID）: | (1S,5S,7S)-7-(2-methoxyphenyl)-8-oxaspiro[4.5]decan-1-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate |
|
