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概要配置情報関連するPDBエントリー

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概要
表記:1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one
別名:2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
組成式:C28 H36 N2 O4
電荷:0
化学式量:464.596 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.72-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C28H36N2O4/c1-28(2)26(29-30(27(28)31)22-9-7-5-6-8-10-22)21-13-16-24(33-4)25(19-21)34-18-17-20-11-14-23(32-3)15-12-20/h11-16,19,22H,5-10,17-18H2,1-4H3
InChIKeyInChI1.03RIACCCXIOWXEOM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(CCOc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1
SMILESCACTVS3.385COc1ccc(CCOc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCc4ccc(cc4)OC)OC)C
SMILESOpenEye OEToolkits2.0.7CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCc4ccc(cc4)OC)OC)C

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件を2024-07-10に公開中

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