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概要配置情報関連するPDBエントリー

86D

概要
表記:3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
組成式:C17 H10 F5 N O4 S
電荷:0
化学式量:419.323 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
OpenEye OEToolkits2.0.63-[[(1~{S})-7-[bis(fluoranyl)methylsulfonyl]-2,2-bis(fluoranyl)-1-oxidanyl-1,3-dihydroinden-4-yl]oxy]-5-fluoranyl-benzenecarbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O
InChIInChI1.03InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1
InChIKeyInChI1.03MXUSGDMIHGLCNC-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
SMILESCACTVS3.385O[CH]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)F
SMILESOpenEye OEToolkits2.0.6c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F

223532

件を2024-08-07に公開中

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