| WF7 | 表記: | N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide | 組成式: | C24 H28 N8 O | SMILES: | n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]=[C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4 | InChi: | InChI=1S/C24H28N8O/c1-4-24(33)25-19-8-5-18(6-9-19)7-10-20-26-21(27-22-15-17(2)29-30-22)16-23(28-20)32-13-11-31(3)12-14-32/h4-10,15-16H,1,11-14H2,2-3H3,(H,25,33)(H2,26,27,28,29,30)/b10-7+ | 定義日: | 2020-10-26 | 最終更新日: | 2024-09-27 | 公開日: | 2021-02-10 | 識別子(ID): | N-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide |
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| UPD | 表記: | 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide | 組成式: | C14 H19 N3 O3 | SMILES: | N(c1cnc(cc1)OC)C(C2CCN(C(C)=O)CC2)=O | InChi: | InChI=1S/C14H19N3O3/c1-10(18)17-7-5-11(6-8-17)14(19)16-12-3-4-13(20-2)15-9-12/h3-4,9,11H,5-8H2,1-2H3,(H,16,19) | 定義日: | 2020-05-26 | 最終更新日: | 2024-09-27 | 公開日: | 2020-06-10 | 識別子(ID): | 1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide |
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| V3Z | 表記: | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate | 組成式: | C10 H11 N O6 S | SMILES: | CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O | InChi: | InChI=1S/C10H11NO6S/c1-7(2)18(15,16)17-10-5-8(6-12)3-4-9(10)11(13)14/h3-7H,1-2H3 | 定義日: | 2021-04-12 | 最終更新日: | 2024-09-27 | 公開日: | 2021-06-09 | 識別子(ID): | (5-methanoyl-2-nitro-phenyl) propane-2-sulfonate |
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| T3J | 表記: | 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one | 組成式: | C12 H14 F N O2 | SMILES: | c1(ccc(F)cc1)C2CN(C(C)=O)CCO2 | InChi: | InChI=1S/C12H14FNO2/c1-9(15)14-6-7-16-12(8-14)10-2-4-11(13)5-3-10/h2-5,12H,6-8H2,1H3/t12-/m0/s1 | 定義日: | 2020-03-16 | 最終更新日: | 2024-09-27 | 公開日: | 2020-03-25 | 識別子(ID): | 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one |
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| UPG | 表記: | URIDINE-5'-DIPHOSPHATE-GLUCOSE | 組成式: | C15 H24 N2 O17 P2 | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O | InChi: | InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 | 別名: | URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER | 定義日: | 1999-07-08 | 最終更新日: | 2024-09-27 | 識別子(ID): | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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| ZCL | 表記: | 3,4-dichloro-L-phenylalanine | 組成式: | C9 H9 Cl2 N O2 | SMILES: | Clc1ccc(cc1Cl)CC(C(=O)O)N | InChi: | InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1 | 定義日: | 2010-12-29 | 最終更新日: | 2024-09-27 | 識別子(ID): | 3,4-dichloro-L-phenylalanine |
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| XT8 | 表記: | (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | 組成式: | C15 H18 N2 O6 S2 | SMILES: | C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C | InChi: | InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1 | 別名: | ticarcillin | 定義日: | 2019-10-15 | 最終更新日: | 2024-09-27 | 公開日: | 2019-10-30 | 識別子(ID): | (2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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| V42 | 表記: | (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate | 組成式: | C11 H9 N3 O6 S | SMILES: | Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)ccc2[N+]([O-])=O | InChi: | InChI=1S/C11H9N3O6S/c1-13-6-9(5-12-13)21(18,19)20-11-4-8(7-15)2-3-10(11)14(16)17/h2-7H,1H3 | 定義日: | 2021-04-12 | 最終更新日: | 2024-09-27 | 公開日: | 2021-06-09 | 識別子(ID): | (5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate |
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| YAC | 表記: | (4Z)-6-oxo-6-phenylhex-4-enoic acid | 組成式: | C12 H12 O3 | SMILES: | O=C(C=C/CCC(=O)O)c1ccccc1 | InChi: | InChI=1S/C12H12O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-4,6-8H,5,9H2,(H,14,15)/b8-4- | 定義日: | 2014-10-02 | 最終更新日: | 2024-09-27 | 公開日: | 2014-12-03 | 識別子(ID): | (4Z)-6-oxo-6-phenylhex-4-enoic acid |
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| V44 | 表記: | S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine | 組成式: | C13 H19 N5 O2 S | SMILES: | C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O | InChi: | InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1 | 定義日: | 2020-06-23 | 最終更新日: | 2024-09-27 | 公開日: | 2021-06-30 | 識別子(ID): | S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine |
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| WFD | 表記: | 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one | 組成式: | C27 H34 N8 O | SMILES: | CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O | InChi: | InChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32) | 定義日: | 2020-10-26 | 最終更新日: | 2024-09-27 | 公開日: | 2021-02-10 | 識別子(ID): | 1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one |
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| ZUK | 表記: | 5-pyrimidin-2-yl-D-norvaline | 組成式: | C9 H13 N3 O2 | SMILES: | O=C(O)C(N)CCCc1ncccn1 | InChi: | InChI=1S/C9H13N3O2/c10-7(9(13)14)3-1-4-8-11-5-2-6-12-8/h2,5-7H,1,3-4,10H2,(H,13,14)/t7-/m1/s1 | 定義日: | 2009-07-31 | 最終更新日: | 2024-09-27 | 識別子(ID): | 5-pyrimidin-2-yl-D-norvaline |
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| SPM | 表記: | SPERMINE | 組成式: | C10 H26 N4 | SMILES: | NCCCNCCCCNCCCN | InChi: | InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 | 定義日: | 1999-07-08 | 最終更新日: | 2024-09-27 | 識別子(ID): | N,N'-bis(3-aminopropyl)butane-1,4-diamine |
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| K4Q | 表記: | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate | 組成式: | C11 H21 N O3 | SMILES: | CCCCCCCC(=O)OC[CH](N)C=O | InChi: | InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-11(14)15-9-10(12)8-13/h8,10H,2-7,9,12H2,1H3/t10-/m1/s1 | 定義日: | 2019-04-24 | 最終更新日: | 2024-09-27 | 公開日: | 2021-03-10 | 識別子(ID): | [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate |
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| TWZ | 表記: | ExoSTWZ molecular tweezer | 組成式: | C48 H39 N3 O10 P2 | SMILES: | OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[CH]4C[CH](c5cc6[CH]7C[CH](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c29)nn1 | InChi: | InChI=1S/C48H39N3O10P2/c52-42(53)20-51-19-21(49-50-51)9-10-59-63(57,58)61-48-45-40-17-38(34-13-30-26-11-28(32(30)15-36(34)40)24-7-3-1-5-22(24)26)43(45)47(60-62(54,55)56)44-39-18-41(46(44)48)37-16-33-29-12-27(31(33)14-35(37)39)23-6-2-4-8-25(23)29/h1-8,13-16,19,26-29,38-41H,9-12,17-18,20H2,(H,52,53)(H,57,58)(H2,54,55,56)/t26-,27+,28+,29-,38-,39+,40+,41- | 定義日: | 2020-03-02 | 最終更新日: | 2024-09-27 | 公開日: | 2021-03-31 |
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| V45 | 表記: | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide | 組成式: | C23 H30 Cl N3 O5 | SMILES: | C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl | InChi: | InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1 | 定義日: | 2017-07-14 | 最終更新日: | 2024-09-27 | 公開日: | 2017-12-13 | 識別子(ID): | (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide |
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| UPJ | 表記: | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide | 組成式: | C15 H20 N2 O2 | SMILES: | N(c1ccccc1)(C)C(C2CCN(C(C)=O)CC2)=O | InChi: | InChI=1S/C15H20N2O2/c1-12(18)17-10-8-13(9-11-17)15(19)16(2)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3 | 定義日: | 2020-05-26 | 最終更新日: | 2024-09-27 | 公開日: | 2020-06-10 | 識別子(ID): | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide |
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| V46 | 表記: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C21 H30 Cl N3 O8 S | SMILES: | CC(C)CC(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C21H30ClN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1 | 定義日: | 2022-01-19 | 最終更新日: | 2024-09-27 | 公開日: | 2022-05-04 | 識別子(ID): | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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| UPK | 表記: | 2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol | 組成式: | C16 H12 N2 O2 | SMILES: | Oc1cc(ccc1C=O)n2ccnc2c3ccccc3 | InChi: | InChI=1S/C16H12N2O2/c19-11-13-6-7-14(10-15(13)20)18-9-8-17-16(18)12-4-2-1-3-5-12/h1-11,20H | 定義日: | 2021-03-04 | 最終更新日: | 2024-09-27 | 公開日: | 2021-06-16 | 識別子(ID): | 2-oxidanyl-4-(2-phenylimidazol-1-yl)benzaldehyde |
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| V48 | 表記: | (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate | 組成式: | C16 H13 N O6 | SMILES: | COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1 | InChi: | InChI=1S/C16H13NO6/c1-22-13-4-2-3-11(7-13)9-16(19)23-15-8-12(10-18)5-6-14(15)17(20)21/h2-8,10H,9H2,1H3 | 定義日: | 2021-04-12 | 最終更新日: | 2024-09-27 | 公開日: | 2021-06-09 | 識別子(ID): | (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate |
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| TX2 | 表記: | 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine | 組成式: | C12 H20 N3 O7 P S | SMILES: | O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS | InChi: | InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1 | 定義日: | 2009-10-01 | 最終更新日: | 2024-09-27 | 識別子(ID): | 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine |
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| V4B | 表記: | [5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate | 組成式: | C15 H9 F3 N2 O5 | SMILES: | Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)C(F)(F)F | InChi: | InChI=1S/C15H9F3N2O5/c1-8-10(3-5-13(19-8)15(16,17)18)14(22)25-12-6-9(7-21)2-4-11(12)20(23)24/h2-7H,1H3 | 定義日: | 2021-04-12 | 最終更新日: | 2024-09-27 | 公開日: | 2021-06-09 | 識別子(ID): | (5-methanoyl-2-nitro-phenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate |
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| ZUV | 表記: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate | 組成式: | C17 H31 F N O4 P | SMILES: | FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC | InChi: | InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1 | 定義日: | 2023-04-04 | 最終更新日: | 2024-09-27 | 公開日: | 2024-04-17 | 識別子(ID): | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate |
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| TX6 | 表記: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile | 組成式: | C17 H21 N3 O2 | SMILES: | N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O | InChi: | InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1 | 定義日: | 2015-08-20 | 最終更新日: | 2024-09-27 | 公開日: | 2016-08-10 | 識別子(ID): | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile |
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| UPQ | 表記: | 4-(4-methylimidazol-1-yl)benzaldehyde | 組成式: | C11 H10 N2 O | SMILES: | Cc1cn(cn1)c2ccc(C=O)cc2 | InChi: | InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3 | 定義日: | 2021-03-04 | 最終更新日: | 2024-09-27 | 公開日: | 2021-06-16 | 識別子(ID): | 4-(4-methylimidazol-1-yl)benzaldehyde |
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