| QE8 | 表記: | (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol | 組成式: | C14 H26 O9 | SMILES: | OC[CH]1C[CH](OC[CH]2[CH](O)C[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C14H26O9/c15-3-5-1-9(13(21)14(22)10(5)18)23-4-6-7(16)2-8(17)12(20)11(6)19/h5-22H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14+/m1/s1 | 定義日: | 2020-06-10 | 最終更新日: | 2024-09-27 | 公開日: | 2021-04-28 | 識別子(ID): | (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol |
|
| 9AT | 表記: | (2S,3R)-2-amino-3-hydroxy-butanamide | 組成式: | C4 H10 N2 O2 | SMILES: | C[CH](O)[CH](N)C(N)=O | InChi: | InChI=1S/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1 | 別名: | AMIDATED THREONINE | 定義日: | 2011-02-10 | 最終更新日: | 2024-09-27 | 識別子(ID): | (2S,3R)-2-amino-3-hydroxy-butanamide |
|
| QEW | 表記: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea | 組成式: | C20 H16 N4 O3 S | SMILES: | COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3 | InChi: | InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26) | 定義日: | 2022-10-26 | 最終更新日: | 2024-09-27 | 公開日: | 2023-03-01 | 識別子(ID): | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea |
|
| 9BB | 表記: | trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid | 組成式: | C10 H16 N2 O4 S | SMILES: | O=C(OC1CCC(C(=O)O)CC1)NC(=CS)N | InChi: | InChI=1S/C10H16N2O4S/c11-8(5-17)12-10(15)16-7-3-1-6(2-4-7)9(13)14/h5-7,17H,1-4,11H2,(H,12,15)(H,13,14)/b8-5+/t6-,7- | 定義日: | 2012-01-04 | 最終更新日: | 2024-09-27 | 識別子(ID): | trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid |
|
| QF0 | 表記: | (3S)-3-amino-4-(naphthalen-2-yl)butanoic acid | 組成式: | C14 H15 N O2 | SMILES: | O=C(O)CC(N)Cc1ccc2ccccc2c1 | InChi: | InChI=1S/C14H15NO2/c15-13(9-14(16)17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9,15H2,(H,16,17)/t13-/m0/s1 | 定義日: | 2022-06-07 | 最終更新日: | 2024-09-27 | 公開日: | 2023-06-14 | 識別子(ID): | (3S)-3-amino-4-(naphthalen-2-yl)butanoic acid |
|
| 9BE | 表記: | N-benzylthioformamide | 組成式: | C8 H9 N S | SMILES: | S=CNCc1ccccc1 | InChi: | InChI=1S/C8H9NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10) | 定義日: | 2013-12-17 | 最終更新日: | 2024-09-27 | 公開日: | 2014-03-05 | 識別子(ID): | N-benzylthioformamide |
|
| QFG | 表記: | {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid | 組成式: | C16 H16 N4 O4 | SMILES: | O=C1C(N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2 | InChi: | InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+ | 別名: | CHROMOPHORE (GLN-PHE-GLY) | 定義日: | 2011-10-13 | 最終更新日: | 2024-09-27 | 識別子(ID): | {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
|
| 9C1 | 表記: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose | 組成式: | C10 H16 Cl N O6 | SMILES: | C(=C/CCl)C(=O)NC1C(C(C(CO)OC1O)O)O | InChi: | InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1 | 別名: | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose | 定義日: | 2017-04-18 | 最終更新日: | 2024-09-27 | 公開日: | 2017-10-18 | 識別子(ID): | 2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
|
| QFP | 表記: | 2-hydroxyethyl hydrogen phenylboronate | 組成式: | C8 H11 B O3 | SMILES: | c1ccccc1B(OCCO)O | InChi: | InChI=1S/C8H11BO3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2 | 定義日: | 2019-10-23 | 最終更新日: | 2024-09-27 | 公開日: | 2019-10-30 | 識別子(ID): | 2-hydroxyethyl hydrogen phenylboronate |
|
| QFS | 表記: | 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate | 組成式: | C9 H13 B O4 | SMILES: | c1ccc(cc1B(OCCO)O)OC | InChi: | InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3 | 定義日: | 2019-10-23 | 最終更新日: | 2024-09-27 | 公開日: | 2019-10-30 | 識別子(ID): | 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate |
|
| 9CD | 表記: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose | 組成式: | C10 H17 N O6 | SMILES: | OC1C(C(OC(C1O)CO)O)NC([C@H]=CC)=O | InChi: | InChI=1S/C10H17NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h2-3,5,7-10,12,14-16H,4H2,1H3,(H,11,13)/b3-2+/t5-,7-,8-,9-,10-/m1/s1 | 別名: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose | 定義日: | 2017-04-18 | 最終更新日: | 2024-09-27 | 公開日: | 2017-10-18 | 識別子(ID): | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
|
| 9CP | 表記: | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide | 組成式: | C8 H13 N3 O6 S | SMILES: | C1(C=C(C)C(CN1C=O)NOS(O)(=O)=O)C(=O)N | InChi: | InChI=1S/C8H13N3O6S/c1-5-2-7(8(9)13)11(4-12)3-6(5)10-17-18(14,15)16/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7-/m0/s1 | 定義日: | 2017-04-19 | 最終更新日: | 2024-09-27 | 公開日: | 2017-06-07 | 識別子(ID): | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide |
|
| 9CT | 表記: | ~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide | 組成式: | C23 H26 N4 O4 | SMILES: | CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2 | InChi: | InChI=1S/C23H26N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,29) | 定義日: | 2017-05-09 | 最終更新日: | 2024-09-27 | 公開日: | 2018-04-04 | 識別子(ID): | ~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide |
|
| QGT | 表記: | ~{N}-tridecylmethanethioamide | 組成式: | C14 H29 N S | SMILES: | CCCCCCCCCCCCCNC=S | InChi: | InChI=1S/C14H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-14-16/h14H,2-13H2,1H3,(H,15,16) | 別名: | Tetradecyl-1-isothiocyanate (reacted form) | 定義日: | 2020-06-16 | 最終更新日: | 2024-09-27 | 公開日: | 2023-07-12 | 識別子(ID): | ~{N}-tridecylmethanethioamide |
|
| QH0 | 表記: | (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate | 組成式: | C22 H32 N4 O6 | SMILES: | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC[N+]([O-])=O)C[CH]2CCNC2=O | InChi: | InChI=1S/C22H32N4O6/c1-15(2)12-19(25-22(29)32-14-16-6-4-3-5-7-16)21(28)24-18(9-11-26(30)31)13-17-8-10-23-20(17)27/h3-7,15,17-19H,8-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19+/m1/s1 | 定義日: | 2022-10-31 | 最終更新日: | 2024-09-27 | 公開日: | 2023-11-08 | 識別子(ID): | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate |
|
| QH4 | 表記: | {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile | 組成式: | C32 H39 N7 O2 | SMILES: | C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C | InChi: | InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1 | 定義日: | 2019-11-01 | 最終更新日: | 2024-09-27 | 公開日: | 2020-04-22 | 識別子(ID): | {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile |
|
| 9DK | 表記: | 3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid | 組成式: | C10 H15 N3 O3 | SMILES: | CC(C)(C(O)=O)C(=O)NCCc1c[nH]cn1 | InChi: | InChI=1S/C10H15N3O3/c1-10(2,9(15)16)8(14)12-4-3-7-5-11-6-13-7/h5-6H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16) | 定義日: | 2017-05-11 | 最終更新日: | 2024-09-27 | 公開日: | 2017-06-14 | 識別子(ID): | 3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid |
|
| QH9 | 表記: | 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide | 組成式: | C27 H21 N5 O2 | SMILES: | COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C | InChi: | InChI=1S/C27H21N5O2/c1-4-7-32(2)27(33)21-8-18(13-29-14-21)20-10-23-24(16-31-26(23)30-15-20)22-9-19-12-28-6-5-17(19)11-25(22)34-3/h1,5-6,8-16H,7H2,2-3H3,(H,30,31) | 定義日: | 2022-10-31 | 最終更新日: | 2024-09-27 | 公開日: | 2023-03-22 | 識別子(ID): | 5-[3-(6-methoxyisoquinolin-7-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N}-methyl-~{N}-prop-2-ynyl-pyridine-3-carboxamide |
|
| 9DQ | 表記: | (2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid | 組成式: | C4 H7 N5 O2 | SMILES: | N[CH](Cc1[nH]nnn1)C(O)=O | InChi: | InChI=1S/C4H7N5O2/c5-2(4(10)11)1-3-6-8-9-7-3/h2H,1,5H2,(H,10,11)(H,6,7,8,9)/t2-/m0/s1 | 定義日: | 2017-05-11 | 最終更新日: | 2024-09-27 | 公開日: | 2017-06-14 | 識別子(ID): | (2~{S})-2-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propanoic acid |
|
| 9DT | 表記: | (2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid | 組成式: | C10 H12 F N O2 | SMILES: | C[C](N)(Cc1ccccc1F)C(O)=O | InChi: | InChI=1S/C10H12FNO2/c1-10(12,9(13)14)6-7-4-2-3-5-8(7)11/h2-5H,6,12H2,1H3,(H,13,14)/t10-/m0/s1 | 定義日: | 2017-05-11 | 最終更新日: | 2024-09-27 | 公開日: | 2017-06-14 | 識別子(ID): | (2~{S})-2-azanyl-3-(2-fluorophenyl)-2-methyl-propanoic acid |
|
| 9DW | 表記: | (2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid | 組成式: | C18 H21 N O3 | SMILES: | CCc1cc(OC)ccc1c2ccc(C[CH](N)C(O)=O)cc2 | InChi: | InChI=1S/C18H21NO3/c1-3-13-11-15(22-2)8-9-16(13)14-6-4-12(5-7-14)10-17(19)18(20)21/h4-9,11,17H,3,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1 | 定義日: | 2017-05-11 | 最終更新日: | 2024-09-27 | 公開日: | 2017-06-14 | 識別子(ID): | (2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid |
|
| 9DZ | 表記: | (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide | 組成式: | C13 H20 N2 O | SMILES: | Cc1cc(C)cc(CCC[CH](N)C(N)=O)c1 | InChi: | InChI=1S/C13H20N2O/c1-9-6-10(2)8-11(7-9)4-3-5-12(14)13(15)16/h6-8,12H,3-5,14H2,1-2H3,(H2,15,16)/t12-/m0/s1 | 定義日: | 2017-05-11 | 最終更新日: | 2024-09-27 | 公開日: | 2017-06-14 | 識別子(ID): | (2~{S})-2-azanyl-5-(3,5-dimethylphenyl)pentanamide |
|
| AZK | 表記: | (S)-2-AMINO-6-AZIDOHEXANOIC ACID | 組成式: | C6 H14 N4 O | SMILES: | [N-]=[N+]=N/CCCCC(N)CO | InChi: | InChI=1S/C6H14N4O/c7-6(5-11)3-1-2-4-9-10-8/h6,11H,1-5,7H2/t6-/m0/s1 | 別名: | EPSILON-AZIDO-LYSINE | 定義日: | 2005-08-04 | 最終更新日: | 2024-09-27 | 識別子(ID): | (2S)-2-amino-6-azidohexan-1-ol |
|
| AZM | 表記: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE | 組成式: | C4 H6 N4 O3 S2 | SMILES: | O=S(=O)(c1nnc(s1)NC(=O)C)N | InChi: | InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) | 定義日: | 1999-07-08 | 最終更新日: | 2024-09-27 | 識別子(ID): | N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide |
|
| AZP | 表記: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE | 組成式: | C32 H43 N5 O9 | SMILES: | O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N | InChi: | InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1 | 定義日: | 2005-07-25 | 最終更新日: | 2024-09-27 | 識別子(ID): | ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name) |
|