 | | A1H6J | | 表記: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate | | 組成式: | C28 H30 Cl N3 O4 S2 | | SMILES: | COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3 | | InChi: | InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3 | | 別名: | Antibiotic 1233A, Bound Form | | 定義日: | 2024-03-20 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate |
|
 | | A1H7J | | 表記: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide | | 組成式: | C12 H18 B N2 O5 S | | SMILES: | O[B]1(O)O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13 | | InChi: | InChI=1S/C12H18BN2O5S/c16-13(17)11-6-2-1-5-10(11)12(20-13)9-14-21(18,19)15-7-3-4-8-15/h1-2,5-6,12,14,16-17H,3-4,7-9H2/t12-/m0/s1 | | 定義日: | 2024-04-02 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide |
|
 | | 9M5 | | 表記: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide | | 組成式: | C27 H33 N5 O2 | | SMILES: | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4 | | InChi: | InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m0/s1 | | 定義日: | 2021-11-19 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide |
|
 | | U0U | | 表記: | [2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid | | 組成式: | C16 H16 F2 N O5 P | | SMILES: | O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2 | | InChi: | InChI=1S/C16H16F2NO5P/c17-16(18,12-6-2-1-3-7-12)11-19-15(20)10-24-13-8-4-5-9-14(13)25(21,22)23/h1-9H,10-11H2,(H,19,20)(H2,21,22,23) | | 定義日: | 2023-01-18 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | [2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid |
|
 | | U5U | | 表記: | ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine | | 組成式: | C15 H15 N4 Pd S | | SMILES: | CN(C)C(=NN=C(c1ccccc1)c2ccccn2)S[Pd] | | InChi: | InChI=1S/C15H16N4S.Pd/c1-19(2)15(20)18-17-14(12-8-4-3-5-9-12)13-10-6-7-11-16-13 | | 定義日: | 2023-05-17 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | ~{N},~{N}-dimethyl-7-phenyl-3-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-palladatricyclo[6.4.0.0^{2,6}]dodeca-1(12),4,6,8,10-pentaen-4-amine |
|
 | | UAC | | 表記: | (2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide | | 組成式: | C45 H65 Cl N8 O6 | | SMILES: | C[CH](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N4CCNCC4 | | InChi: | InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1 | | 定義日: | 2023-05-25 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (2~{S})-2-[[(2~{S})-2-[(6-chloranyl-1~{H}-indol-3-yl)methyl-[(2~{S})-2-[[(2~{S})-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-~{N}-(3,3-dimethylbutyl)-~{N}-[(2~{S})-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide |
|
 | | 25I | | 表記: | Fluzoparib | | 組成式: | C22 H16 F4 N6 O2 | | SMILES: | Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F | | InChi: | InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33) | | 別名: | SHR3162 | | 定義日: | 2022-12-06 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 4-[[4-fluoranyl-3-[[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one |
|
 | | UH9 | | 表記: | [2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid | | 組成式: | C16 H15 F3 N O5 P | | SMILES: | O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2cccc(F)c2 | | InChi: | InChI=1S/C16H15F3NO5P/c17-12-5-3-4-11(8-12)16(18,19)10-20-15(21)9-25-13-6-1-2-7-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24) | | 定義日: | 2023-02-03 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | [2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid |
|
 | | ZJT | | 表記: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid | | 組成式: | C13 H9 F O2 S | | SMILES: | O=C(O)c1cc2CCc3cc(F)ccc3c2s1 | | InChi: | InChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16) | | 定義日: | 2023-06-27 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid |
|
 | | A1LXW | | 表記: | 3-methyl-4-oxidanyl-benzoic acid | | 組成式: | C8 H8 O3 | | SMILES: | Cc1cc(ccc1O)C(O)=O | | InChi: | InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) | | 定義日: | 2024-02-06 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 3-methyl-4-oxidanyl-benzoic acid |
|
 | | UKX | | 表記: | (2S)-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide | | 組成式: | C8 H14 N2 O2 | | SMILES: | CC[CH](N1CCCC1=O)C(N)=O | | InChi: | InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1 | | 別名: | levetiracetam | | 定義日: | 2023-06-09 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (2~{S})-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide |
|
 | | ZXJ | | 表記: | (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid | | 組成式: | C15 H14 O2 S | | SMILES: | O=C(O)c1cc2CC(C)(C)c3ccccc3c2s1 | | InChi: | InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17) | | 定義日: | 2023-07-07 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid |
|
 | | UTI | | 表記: | (1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol | | 組成式: | C30 H33 Br F N3 O5 | | SMILES: | COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC | | InChi: | InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1 | | 別名: | TBAJ-587 | | 定義日: | 2023-06-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol |
|
 | | VHL | | 表記: | Tricarbonyl di(imidazole) rhenium(I) | | 組成式: | C9 H6 N4 O3 Re | | SMILES: | [C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2 | | InChi: | InChI=1S/2C3H3N2.3CO.Re/c2*1-2-5-3-4-1 | | 別名: | di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+) | | 定義日: | 2023-09-12 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+) |
|
 | | VLX | | 表記: | (2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide | | 組成式: | C11 H20 N2 O2 | | SMILES: | CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1 | | InChi: | InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1 | | 定義日: | 2023-07-28 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | (2~{S})-2-[(4~{R})-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide |
|
 | | VZW | | 表記: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid | | 組成式: | C24 H23 F N4 O6 S | | SMILES: | N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5 | | InChi: | InChI=1S/C24H23FN4O6S/c25-19-11-17-20(29(15-3-4-15)13-18(22(17)30)24(32)33)12-21(19)27-7-9-28(10-8-27)23(31)14-1-5-16(6-2-14)36(26,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,26,34,35) | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid |
|
 | | W0E | | 表記: | 3-azanyl-5-methyl-phenol | | 組成式: | C7 H9 N O | | SMILES: | Cc1cc(N)cc(O)c1 | | InChi: | InChI=1S/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3 | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 3-azanyl-5-methyl-phenol |
|
 | | W0K | | 表記: | ~{N}-(2-sulfanylethyl)ethanamide | | 組成式: | C4 H9 N O S | | SMILES: | CC(=O)NCCS | | InChi: | InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6) | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | ~{N}-(2-sulfanylethyl)ethanamide |
|
 | | W0O | | 表記: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine | | 組成式: | C23 H24 N6 O | | SMILES: | CN1CCC(CC1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 | | InChi: | InChI=1S/C23H24N6O/c1-28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26) | | 定義日: | 2023-04-21 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
|
 | | W1O | | 表記: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid | | 組成式: | C25 H26 F N5 O6 S | | SMILES: | N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1 | | InChi: | InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37) | | 定義日: | 2023-04-24 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid |
|
 | | W2W | | 表記: | 7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one | | 組成式: | C26 H28 F N7 O3 S | | SMILES: | CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2 | | InChi: | InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3 | | 定義日: | 2023-04-26 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one |
|
 | | W53 | | 表記: | 3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide | | 組成式: | C23 H26 N8 O | | SMILES: | NCCCNC(=O)C(Cc1ccc2ccc(N)nc2n1)Cc3ccc4ccc(N)nc4n3 | | InChi: | InChI=1S/C23H26N8O/c24-10-1-11-27-23(32)16(12-17-6-2-14-4-8-19(25)30-21(14)28-17)13-18-7-3-15-5-9-20(26)31-22(15)29-18/h2-9,16H,1,10-13,24H2,(H,27,32)(H2,25,28,30)(H2,26,29,31) | | 定義日: | 2023-09-25 | | 最終更新日: | 2024-04-26 | | 公開日: | 2024-05-01 | | 識別子（ID）: | 3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide |
|
 | | C6J | | 表記: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium | | 組成式: | C8 H14 N O6 P2 | | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O | | InChi: | InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1 | | 定義日: | 2017-09-14 | | 最終更新日: | 2024-04-25 | | 公開日: | 2017-12-13 | | 識別子（ID）: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium |
|
 | | C6M | | 表記: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium | | 組成式: | C10 H18 N O6 P2 | | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O | | InChi: | InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1 | | 定義日: | 2017-09-14 | | 最終更新日: | 2024-04-25 | | 公開日: | 2017-12-13 | | 識別子（ID）: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
|
 | | 8QJ | | 表記: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium | | 組成式: | C9 H16 N3 O3 S | | SMILES: | OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1 | | InChi: | InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 | | 定義日: | 2017-03-01 | | 最終更新日: | 2024-04-25 | | 公開日: | 2018-03-07 | | 識別子（ID）: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium |
|
