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概要配置情報関連するPDBエントリー

JGU

概要
表記:7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
組成式:C33 H31 F2 N O6
電荷:0
化学式量:575.599 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.77-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-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/C33H31F2NO6/c1-18-12-20(13-19(2)30(18)40-11-10-37)29-16-24-31(42-29)25(17-36(5)32(24)38)23-14-21(33(3,4)39)6-8-27(23)41-28-9-7-22(34)15-26(28)35/h6-9,12-17,37,39H,10-11H2,1-5H3
InChIKeyInChI1.03MCDGNYQOWDNEJL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3)c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O
SMILESCACTVS3.385CN1C=C(c2oc(cc2C1=O)c3cc(C)c(OCCO)c(C)c3)c4cc(ccc4Oc5ccc(F)cc5F)C(C)(C)O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1OCCO)C)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5ccc(cc5F)F)C(C)(C)O
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1OCCO)C)c2cc3c(o2)C(=CN(C3=O)C)c4cc(ccc4Oc5ccc(cc5F)F)C(C)(C)O

223532

件を2024-08-07に公開中

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