| T4I | 表記: | 1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | 組成式: | C28 H24 N2 O5 | SMILES: | CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O | InChi: | InChI=1S/C28H24N2O5/c1-16-20(26(33)25-22(31)8-5-9-23(25)32)12-13-21-24(16)27(34)30(28(35)29(21)2)15-17-10-11-18-6-3-4-7-19(18)14-17/h3-4,6-7,10-14,31H,5,8-9,15H2,1-2H3 | 定義日: | 2023-04-19 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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| T5I | 表記: | 2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one | 組成式: | C19 H25 Cl O6 S Si | SMILES: | C[Si](C)(C)CCOc1c(Cl)c(ccc1[S](C)(=O)=O)C(=O)C2=C(O)CCCC2=O | InChi: | InChI=1S/C19H25ClO6SSi/c1-27(24,25)15-9-8-12(17(20)19(15)26-10-11-28(2,3)4)18(23)16-13(21)6-5-7-14(16)22/h8-9,21H,5-7,10-11H2,1-4H3 | 定義日: | 2023-04-19 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one |
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| T5R | 表記: | 6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one | 組成式: | C23 H18 F3 N O4 S | SMILES: | OC1=C(C(=O)CCC1)C(=O)c2ccc3SCC(=O)N(Cc4ccc(cc4)C(F)(F)F)c3c2 | InChi: | InChI=1S/C23H18F3NO4S/c24-23(25,26)15-7-4-13(5-8-15)11-27-16-10-14(6-9-19(16)32-12-20(27)30)22(31)21-17(28)2-1-3-18(21)29/h4-10,28H,1-3,11-12H2 | 定義日: | 2023-04-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazin-3-one |
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| T8H | 表記: | 3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | 組成式: | C22 H24 N2 O5 | SMILES: | CN1C(=O)N(C2CCCC2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C22H24N2O5/c1-12-14(20(27)19-16(25)8-5-9-17(19)26)10-11-15-18(12)21(28)24(22(29)23(15)2)13-6-3-4-7-13/h10-11,13,25H,3-9H2,1-2H3 | 定義日: | 2023-04-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 3-cyclopentyl-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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| T8U | 表記: | 3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | 組成式: | C24 H21 F N2 O5 | SMILES: | CN1C(=O)N(Cc2ccc(F)cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C24H21FN2O5/c1-13-16(22(30)21-18(28)4-3-5-19(21)29)10-11-17-20(13)23(31)27(24(32)26(17)2)12-14-6-8-15(25)9-7-14/h6-11,28H,3-5,12H2,1-2H3 | 定義日: | 2023-04-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | 3-[(4-fluorophenyl)methyl]-1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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| T9O | 表記: | (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one | 組成式: | C15 H25 N O2 S | SMILES: | CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O | InChi: | InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1 | 定義日: | 2023-04-20 | 最終更新日: | 2023-12-15 | 公開日: | 2023-12-20 | 識別子(ID): | (5~{R})-2-butanimidoyl-5-[(2~{R})-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one |
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| XN5 | 表記: | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol | 組成式: | C15 H12 F N3 O S | SMILES: | Fc1ccc(CNc2ncccc2c2ccsn2)c(O)c1 | InChi: | InChI=1S/C15H12FN3OS/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18) | 定義日: | 2022-11-29 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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| XN9 | 表記: | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol | 組成式: | C14 H12 F N5 O | SMILES: | Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1 | InChi: | InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20) | 定義日: | 2022-11-29 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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| XNK | 表記: | 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol | 組成式: | C14 H11 F N4 O2 | SMILES: | Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1 | InChi: | InChI=1S/C14H11FN4O2/c15-10-4-3-9(12(20)6-10)7-17-13-11(2-1-5-16-13)14-18-8-21-19-14/h1-6,8,20H,7H2,(H,16,17) | 定義日: | 2022-11-29 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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| UJR | 表記: | (2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal | 組成式: | C7 H8 I N3 O S | SMILES: | N[CH](CSc1ncc(I)cn1)C=O | InChi: | InChI=1S/C7H8IN3OS/c8-5-1-10-7(11-2-5)13-4-6(9)3-12/h1-3,6H,4,9H2/t6-/m1/s1 | 別名: | arylated cysteine | 定義日: | 2023-02-06 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | (2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal |
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| XOW | 表記: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol | 組成式: | C15 H13 F N4 O | SMILES: | Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1 | InChi: | InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19) | 定義日: | 2022-12-03 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol |
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| J7D | 表記: | 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol | 組成式: | C6 H14 N O9 P | SMILES: | OP(OCC(O)C(C(O)CN(O)C=O)O)(=O)O | InChi: | InChI=1S/C6H14NO9P/c8-3-7(12)1-4(9)6(11)5(10)2-16-17(13,14)15/h3-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5+,6-/m0/s1 | 定義日: | 2018-08-20 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 1-deoxy-1-[formyl(hydroxy)amino]-5-O-phosphono-D-ribitol |
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| YOT | 表記: | (3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione | 組成式: | C20 H16 N4 O4 | SMILES: | O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)Nc1noc2ccccc21 | InChi: | InChI=1S/C20H16N4O4/c25-17-8-7-15(19(26)22-17)24-10-11-9-12(5-6-13(11)20(24)27)21-18-14-3-1-2-4-16(14)28-23-18/h1-6,9,15H,7-8,10H2,(H,21,23)(H,22,25,26)/t15-/m0/s1 | 定義日: | 2023-02-15 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | (3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione |
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| V1O | 表記: | 5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol | 組成式: | C17 H19 Br N2 O4 | SMILES: | COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2 | InChi: | InChI=1S/C17H19BrN2O4/c1-22-15-5-4-11(8-14(15)21)19-20-12-9-16(23-2)13(6-7-18)17(10-12)24-3/h4-5,8-10,21H,6-7H2,1-3H3 | 定義日: | 2023-02-20 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol |
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| XB2 | 表記: | 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione | 組成式: | C15 H19 N3 O2 | SMILES: | CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2 | InChi: | InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1 | 定義日: | 2023-10-26 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione |
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| KHR | 表記: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine | 組成式: | C21 H20 F N5 O4 S | SMILES: | COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23 | InChi: | InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3 | 定義日: | 2023-08-14 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine |
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| XSE | 表記: | (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone | 組成式: | C21 H18 F N7 O S | SMILES: | O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1 | InChi: | InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28) | 定義日: | 2022-12-06 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone |
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| KI7 | 表記: | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine | 組成式: | C22 H20 F2 N4 O7 S2 | SMILES: | COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23 | InChi: | InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3 | 定義日: | 2023-08-14 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
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| KIH | 表記: | 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine | 組成式: | C23 H23 F N4 O5 S | SMILES: | COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23 | InChi: | InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3 | 定義日: | 2023-08-14 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine |
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| YAE | 表記: | (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine | 組成式: | C14 H21 N2 O7 P S | SMILES: | Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O | InChi: | InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22) | 定義日: | 2023-11-29 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | (E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine |
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| VIZ | 表記: | 2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid | 組成式: | C18 H16 N2 O6 S2 | SMILES: | ON1C(=CSC1=NC(=O)C[S](=O)(=O)Cc2ccc3ccccc3c2)CC(O)=O | InChi: | InChI=1S/C18H16N2O6S2/c21-16(19-18-20(24)15(9-27-18)8-17(22)23)11-28(25,26)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,9,24H,8,10-11H2,(H,22,23)/b19-18- | 定義日: | 2023-07-27 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid |
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| YAR | 表記: | (2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid | 組成式: | C14 H21 N2 O7 P S | SMILES: | O=C(O)C(CCSCC)=NC=C1/C(O)=C(C)NC=C1COP(=O)(O)O | InChi: | InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+ | 定義日: | 2023-11-29 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | (2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid |
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| VJF | 表記: | 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid | 組成式: | C14 H15 N3 O6 S2 | SMILES: | ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O | InChi: | InChI=1S/C14H15N3O6S2/c18-12(16-14-17(21)10(9-24-14)8-13(19)20)6-7-15-25(22,23)11-4-2-1-3-5-11/h1-5,9,15,21H,6-8H2,(H,19,20)/b16-14- | 定義日: | 2023-07-27 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid |
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| XDF | 表記: | 6,8-dimethoxy-2-methylquinolin-4-amine | 組成式: | C12 H14 N2 O2 | SMILES: | COc1cc(cc2c(N)cc(C)nc12)OC | InChi: | InChI=1S/C12H14N2O2/c1-7-4-10(13)9-5-8(15-2)6-11(16-3)12(9)14-7/h4-6H,1-3H3,(H2,13,14) | 定義日: | 2022-11-11 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 6,8-dimethoxy-2-methylquinolin-4-amine |
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| VK6 | 表記: | 2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid | 組成式: | C16 H17 N3 O6 S2 | SMILES: | ON1C(=CSC1=NC(=O)[CH]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O | InChi: | InChI=1S/C16H17N3O6S2/c20-14(21)8-12-10-26-16(19(12)23)17-15(22)11-6-7-18(9-11)27(24,25)13-4-2-1-3-5-13/h1-5,10-11,23H,6-9H2,(H,20,21)/b17-16-/t11-/m1/s1 | 定義日: | 2023-07-27 | 最終更新日: | 2023-12-08 | 公開日: | 2023-12-13 | 識別子(ID): | 2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid |
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