 | | WTE | | 表記: | N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | | 組成式: | C34 H42 F N3 O7 | | SMILES: | Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)C=C1CCOC1=O | | InChi: | InChI=1S/C34H42FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,19,22,27-30H,6,9,14-18,20-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/b25-19-/t27-,28+,29+,30+/m1/s1 | | 別名: | GSK4365096A | | 定義日: | 2023-10-12 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide |
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 | | VFU | | 表記: | 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine | | 組成式: | C16 H15 F3 N4 | | SMILES: | Nc1nc(N)c(C=CC2CC2)c(n1)c3ccc(cc3)C(F)(F)F | | InChi: | InChI=1S/C16H15F3N4/c17-16(18,19)11-6-4-10(5-7-11)13-12(8-3-9-1-2-9)14(20)23-15(21)22-13/h3-9H,1-2H2,(H4,20,21,22,23)/b8-3+ | | 定義日: | 2023-03-06 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 5-[(~{E})-2-cyclopropylethenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine |
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 | | U7I | | 表記: | 2'-deoxy-2'-fluoro-2'-methyluridine | | 組成式: | C10 H13 F N2 O5 | | SMILES: | O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F | | InChi: | InChI=1S/C10H13FN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1 | | 別名: | PSI-6206 | | 定義日: | 2023-08-30 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2'-deoxy-2'-fluoro-2'-methyluridine |
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 | | OIW | | 表記: | (2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol | | 組成式: | C6 H10 O4 | | SMILES: | O[CH]1C=C[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m0/s1 | | 別名: | D-carbaxylosyl chloride | | 定義日: | 2022-09-08 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | (1~{S},2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol |
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 | | VH6 | | 表記: | Plerixafor | | 組成式: | C28 H54 N8 | | SMILES: | C1NCCCNCCN(Cc2ccc(CN3CCCNCCNCCCNCC3)cc2)CCCNC1 | | InChi: | InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | | 別名: | 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane) | | 定義日: | 2023-09-12 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 1,1'-[1,4-phenylenebis(methylene)]bis(1,4,8,11-tetraazacyclotetradecane) |
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 | | OIZ | | 表記: | (1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol | | 組成式: | C6 H9 Cl O3 | | SMILES: | O[CH]1C=C[CH](Cl)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H9ClO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1 | | 別名: | L-carbaxylosyl chloride | | 定義日: | 2022-09-08 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | (1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol |
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 | | OJ6 | | 表記: | (1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol | | 組成式: | | | SMILES: | O[CH]1CC[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O4/c7-3-1-2-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1 | | 定義日: | 2022-09-08 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | (1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol |
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 | | ZF9 | | 表記: | adenosine 5'-hexaphosphate | | 組成式: | C10 H19 N5 O22 P6 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C10H19N5O22P6/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(32-10)1-31-39(21,22)34-41(25,26)36-43(29,30)37-42(27,28)35-40(23,24)33-38(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | | 定義日: | 2023-03-09 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine |
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 | | QPI | | 表記: | naphthalene-1,3-diol | | 組成式: | C10 H8 O2 | | SMILES: | Oc1cc(O)c2ccccc2c1 | | InChi: | InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H | | 別名: | 1,3-Dihydroxynaphthalene | | 定義日: | 2023-08-30 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | naphthalene-1,3-diol |
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 | | QW8 | | 表記: | naphthalene-1,3,6,8-tetrol | | 組成式: | C10 H8 O4 | | SMILES: | Oc1cc(O)c2c(O)cc(O)cc2c1 | | InChi: | InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H | | 別名: | 1,3,6,8-tetrahydroxynaphthalene | | 定義日: | 2023-08-30 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | naphthalene-1,3,6,8-tetrol |
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 | | A1ACI | | 表記: | N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide | | 組成式: | C27 H33 N5 O4 | | SMILES: | CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12 | | InChi: | InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1 | | 定義日: | 2024-01-12 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide |
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 | | A1ADY | | 表記: | (2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol | | 組成式: | C9 H10 N2 O4 | | SMILES: | O=[N+]([O-])c1ccccc1CC(N)C(=O)O | | InChi: | InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1 | | 定義日: | 2024-01-29 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2-nitro-L-phenylalanine |
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 | | A1ADZ | | 表記: | (2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol | | 組成式: | C10 H13 N O3 | | SMILES: | COc1ccccc1CC(N)C(=O)O | | InChi: | InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1 | | 定義日: | 2024-01-29 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2-methoxy-L-phenylalanine |
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 | | A1D6J | | 表記: | 2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one | | 組成式: | C25 H27 N5 O2 | | SMILES: | C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5 | | InChi: | InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1 | | 別名: | BRD4 Inhibitor-10 | | 定義日: | 2024-03-01 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one |
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 | | A1H3G | | 表記: | 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1) | | 組成式: | C10 H15 N5 O6 P | | SMILES: | Nc1[nH+]cnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 | | InChi: | InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p+1/t5-,6+,7+/m0/s1 | | 定義日: | 2024-02-05 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | [(2~{R},3~{S},5~{R})-5-(6-azanylpurin-1-ium-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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 | | MIQ | | 表記: | 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione | | 組成式: | C17 H17 N3 O5 | | SMILES: | O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1 | | InChi: | InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1 | | 定義日: | 2023-08-15 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | 2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione |
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 | | I9A | | 表記: | (1s,4s)-bicyclo[2.2.1]heptane | | 組成式: | C7 H12 | | SMILES: | C1CC2CCC1C2 | | InChi: | InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2/t6-,7+ | | 定義日: | 2023-05-04 | | 最終更新日: | 2024-03-08 | | 公開日: | 2024-03-13 | | 識別子（ID）: | (1s,4s)-bicyclo[2.2.1]heptane |
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 | | 9YP | | 表記: | {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid | | 組成式: | C12 H21 N5 O9 P2 | | SMILES: | O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O | | InChi: | InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1 | | 定義日: | 2017-06-27 | | 最終更新日: | 2024-03-02 | | 公開日: | 2017-08-30 | | 識別子（ID）: | {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid |
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 | | WYC | | 表記: | 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid | | 組成式: | C18 H12 Cl F6 N O3 S | | SMILES: | OC(=O)c1cc(Cl)ccc1NC(=O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F | | InChi: | InChI=1S/C18H12ClF6NO3S/c19-12-1-2-14(13(6-12)16(28)29)26-15(27)8-30-7-9-3-10(17(20,21)22)5-11(4-9)18(23,24)25/h1-6H,7-8H2,(H,26,27)(H,28,29) | | 定義日: | 2023-05-23 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid |
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 | | O66 | | 表記: | 3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid | | 組成式: | C6 H8 N2 O3 | | SMILES: | OC(=O)CC[CH]1N=CNC1=O | | InChi: | InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m1/s1 | | 別名: | Imidazol-4-one-5-propionic acid | | 定義日: | 2023-08-22 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid |
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 | | P1U | | 表記: | 5-(4-chlorophenyl)furan-2-carboxylic acid | | 組成式: | C11 H7 Cl O3 | | SMILES: | OC(=O)c1ccc(o1)c1ccc(Cl)cc1 | | InChi: | InChI=1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14) | | 定義日: | 2022-05-23 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 5-(4-chlorophenyl)furan-2-carboxylic acid |
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 | | XG7 | | 表記: | 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide | | 組成式: | C18 H18 N4 O2 | | SMILES: | CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccccc3 | | InChi: | InChI=1S/C18H18N4O2/c1-12-16(20-17(23)13-7-6-8-14(19)11-13)18(24)22(21(12)2)15-9-4-3-5-10-15/h3-11H,19H2,1-2H3,(H,20,23) | | 別名: | 3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide | | 定義日: | 2023-11-01 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | 3-azanyl-~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide |
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 | | V70 | | 表記: | ruthenium polypyridyl complex (delta enantiomer) | | 組成式: | C38 H24 N6 Ru | | SMILES: | [N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12 | | InChi: | InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16 | | 定義日: | 2023-02-23 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 |
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 | | UR9 | | 表記: | (E)-4-methoxy-4-oxidanylidene-but-2-enoic acid | | 組成式: | C5 H6 O4 | | SMILES: | COC(=O)C=CC(O)=O | | InChi: | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+ | | 別名: | Monomethyl fumarate | | 定義日: | 2023-06-18 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 | | 識別子（ID）: | (~{E})-4-methoxy-4-oxidanylidene-but-2-enoic acid |
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 | | V7F | | 表記: | ruthenium polypyridyl complex (lambda enantiomer) | | 組成式: | C38 H24 N6 Ru | | SMILES: | [N-]1c2c([N-][Ru]134([n+]5cccc6ccc7ccc[n+]3c7c56)[n+]8cccc9ccc%10ccc[n+]4c%10c89)c%11ccccc%11c%12ccccc2%12 | | InChi: | InChI=1S/C14H8N2.2C12H8N2.Ru/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16 | | 定義日: | 2023-02-23 | | 最終更新日: | 2024-03-01 | | 公開日: | 2024-03-06 |
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