 | A1ITV | 表記: | (1~{R})-~{N}-[4-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]phenyl]-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide | 組成式: | C26 H18 Cl N3 O4 | SMILES: | Clc1cccc(c1)N(C(=O)[CH]2CC(=O)c3ccccc23)c4ccc(cc4)C5=CNC(=O)NC5=O | InChi: | InChI=1S/C26H18ClN3O4/c27-16-4-3-5-18(12-16)30(25(33)21-13-23(31)20-7-2-1-6-19(20)21)17-10-8-15(9-11-17)22-14-28-26(34)29-24(22)32/h1-12,14,21H,13H2,(H2,28,29,32,34)/t21-/m1/s1 | 別名: | (1R)-N-(3-chlorophenyl)-N-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-3-oxo-indane-1-carboxamide | 定義日: | 2024-11-12 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (1~{R})-~{N}-[4-[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-5-yl]phenyl]-~{N}-(3-chlorophenyl)-3-oxidanylidene-1,2-dihydroindene-1-carboxamide |
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 | A1ITW | 表記: | (3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one | 組成式: | C21 H21 N O2 | SMILES: | O=C1C[CH](C(=O)N2CCC[CH](C2)c3ccccc3)c4ccccc14 | InChi: | InChI=1S/C21H21NO2/c23-20-13-19(17-10-4-5-11-18(17)20)21(24)22-12-6-9-16(14-22)15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19H,6,9,12-14H2/t16-,19-/m0/s1 | 別名: | (3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one | 定義日: | 2024-11-12 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one |
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 | YFM | 表記: | 7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione | 組成式: | C26 H23 F3 N2 O6 | SMILES: | CN1C(=O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)c3c(C)c(ccc13)[C](O)=[C]4C(=O)C[CH2]CC4=O | InChi: | InChI=1S/C26H23F3N2O6/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)37-26(27,28)29/h6-11,35H,3-5,12-13H2,1-2H3 | 定義日: | 2023-11-30 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione |
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 | A1BDA | 表記: | 5-chloro-2,3-dihydro-1H-inden-1-one | 組成式: | C9 H7 Cl O | SMILES: | Clc1ccc2C(=O)CCc2c1 | InChi: | InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2 | 別名: | 5-chloro-1-indanone | 定義日: | 2024-10-14 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 5-chloro-2,3-dihydro-1H-inden-1-one |
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 | A1BDB | 表記: | (3S)-piperidine-3-carboxylic acid | 組成式: | C6 H11 N O2 | SMILES: | O=C(O)C1CCCNC1 | InChi: | InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 | 定義日: | 2024-10-14 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (3S)-piperidine-3-carboxylic acid |
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 | A1BDU | 表記: | (1H-indol-5-yl)methanol | 組成式: | C9 H9 N O | SMILES: | OCc1cc2cc[NH]c2cc1 | InChi: | InChI=1S/C9H9NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-5,10-11H,6H2 | 定義日: | 2024-10-18 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (1H-indol-5-yl)methanol |
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 | A1BDV | 表記: | (2H-1,3-benzodioxol-5-yl)methanol | 組成式: | C8 H8 O3 | SMILES: | OCc1ccc2OCOc2c1 | InChi: | InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2 | 別名: | piperonyl alcohol | 定義日: | 2024-10-18 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (2H-1,3-benzodioxol-5-yl)methanol |
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 | A1BDW | 表記: | (1,4-phenylene)dimethanol | 組成式: | C8 H10 O2 | SMILES: | OCc1ccc(CO)cc1 | InChi: | InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2 | 定義日: | 2024-10-18 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (1,4-phenylene)dimethanol |
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 | A1BDX | 表記: | (1-benzofuran-5-yl)methanol | 組成式: | C9 H8 O2 | SMILES: | OCc1cc2ccoc2cc1 | InChi: | InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,10H,6H2 | 定義日: | 2024-10-18 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (1-benzofuran-5-yl)methanol |
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 | A1BE8 | 表記: | (1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol | 組成式: | C10 H13 F N2 O | SMILES: | CC1(O)CC(Nc2ncccc2F)C1 | InChi: | InChI=1S/C10H13FN2O/c1-10(14)5-7(6-10)13-9-8(11)3-2-4-12-9/h2-4,7,14H,5-6H2,1H3,(H,12,13)/t7-,10+ | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol |
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 | A1BFA | 表記: | 4-acetylpiperazine-1-carboxamide | 組成式: | C7 H13 N3 O2 | SMILES: | O=C(N)N1CCN(CC1)C(C)=O | InChi: | InChI=1S/C7H13N3O2/c1-6(11)9-2-4-10(5-3-9)7(8)12/h2-5H2,1H3,(H2,8,12) | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 4-acetylpiperazine-1-carboxamide |
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 | A1BFB | 表記: | 2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate | 組成式: | C14 H14 O4 | SMILES: | CC(=O)Oc1ccc2c(c1)OC(=O)C=C2CCC | InChi: | InChI=1S/C14H14O4/c1-3-4-10-7-14(16)18-13-8-11(17-9(2)15)5-6-12(10)13/h5-8H,3-4H2,1-2H3 | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate |
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 | A1BFC | 表記: | 3-(2-methylpropanamido)benzamide | 組成式: | C11 H14 N2 O2 | SMILES: | O=C(Nc1cc(ccc1)C(N)=O)C(C)C | InChi: | InChI=1S/C11H14N2O2/c1-7(2)11(15)13-9-5-3-4-8(6-9)10(12)14/h3-7H,1-2H3,(H2,12,14)(H,13,15) | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 3-(2-methylpropanamido)benzamide |
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 | A1BFF | 表記: | N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide | 組成式: | C9 H18 N2 O3 S | SMILES: | O=C(C)N1CCCC(CNS(C)(=O)=O)C1 | InChi: | InChI=1S/C9H18N2O3S/c1-8(12)11-5-3-4-9(7-11)6-10-15(2,13)14/h9-10H,3-7H2,1-2H3 | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide |
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 | A1BFQ | 表記: | 1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol | 組成式: | C7 H8 N4 O | SMILES: | Oc1nncc2c1n(C)nc2C | InChi: | InChI=1S/C7H8N4O/c1-4-5-3-8-9-7(12)6(5)11(2)10-4/h3H,1-2H3,(H,9,12) | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol |
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 | A1BFR | 表記: | (5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide | 組成式: | C10 H18 N2 O3 | SMILES: | CN(C)C(=O)N1CCOCC21COCC2 | InChi: | InChI=1S/C10H18N2O3/c1-11(2)9(13)12-4-6-15-8-10(12)3-5-14-7-10/h3-8H2,1-2H3/t10-/m0/s1 | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide |
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 | A1BFU | 表記: | 1-(3-methoxyazetidine-1-sulfonyl)pyrrolidine | 組成式: | C8 H16 N2 O3 S | SMILES: | O=S(=O)(N1CC(OC)C1)N1CCCC1 | InChi: | InChI=1S/C8H16N2O3S/c1-13-8-6-10(7-8)14(11,12)9-4-2-3-5-9/h8H,2-7H2,1H3 | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 1-(3-methoxyazetidine-1-sulfonyl)pyrrolidine |
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 | A1BFV | 表記: | (5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone | 組成式: | C10 H15 F N2 O2 | SMILES: | O=C(N1CC(F)=CCC1)N1CCOCC1 | InChi: | InChI=1S/C10H15FN2O2/c11-9-2-1-3-13(8-9)10(14)12-4-6-15-7-5-12/h2H,1,3-8H2 | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone |
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 | A1BFY | 表記: | N-[(9S)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide | 組成式: | C10 H19 N O3 S | SMILES: | CS(=O)(=O)NC1CC2(CCCC2)OCC1 | InChi: | InChI=1S/C10H19NO3S/c1-15(12,13)11-9-4-7-14-10(8-9)5-2-3-6-10/h9,11H,2-8H2,1H3 | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | N-[(9S)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide |
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 | A1BFZ | 表記: | N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide | 組成式: | C8 H15 N3 O2 S | SMILES: | Cn1ncc(C(C)NS(C)(=O)=O)c1C | InChi: | InChI=1S/C8H15N3O2S/c1-6(10-14(4,12)13)8-5-9-11(3)7(8)2/h5-6,10H,1-4H3 | 定義日: | 2024-11-04 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide |
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 | A1L3Q | 表記: | CpY | 組成式: | C17 H25 N O2 | SMILES: | CCN(CC)[CH](CO)c1cccc2c(C)c(CC)oc12 | InChi: | InChI=1S/C17H25NO2/c1-5-16-12(4)13-9-8-10-14(17(13)20-16)15(11-19)18(6-2)7-3/h8-10,15,19H,5-7,11H2,1-4H3/t15-/m0/s1 | 別名: | (2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol | 定義日: | 2024-08-16 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol |
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 | A1L3Z | 表記: | (2~{S},3~{S},4~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol | 組成式: | C6 H13 N O4 | SMILES: | OC[CH](O)[CH]1NC[CH](O)[CH]1O | InChi: | InChI=1S/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4+,5-,6+/m0/s1 | 定義日: | 2024-08-22 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | (2~{S},3~{S},4~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol |
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 | A1LWE | 表記: | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | 組成式: | C11 H18 N5 O14 P3 | SMILES: | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N | InChi: | InChI=1S/C11H18N5O14P3/c1-26-7-6(17)4(2-27-32(22,23)30-33(24,25)29-31(19,20)21)28-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1 | 定義日: | 2024-01-15 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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 | A1LXY | 表記: | ~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide | 組成式: | C24 H28 N2 O3 | SMILES: | CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24 | InChi: | InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 | 定義日: | 2024-02-06 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | ~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide |
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 | A1A29 | 表記: | 1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide | 組成式: | C26 H34 N4 O4 | SMILES: | CN(C)CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)n(c2c1)C1CCC1 | InChi: | InChI=1S/C26H34N4O4/c1-29(2)13-7-12-27-26(31)17-10-11-20-21(14-17)30(19-8-6-9-19)25(28-20)18-15-22(32-3)24(34-5)23(16-18)33-4/h10-11,14-16,19H,6-9,12-13H2,1-5H3,(H,27,31) | 定義日: | 2024-08-22 | 最終更新日: | 2024-11-22 | 公開日: | 2024-11-27 | 識別子(ID): | 1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide |
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