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概要配置情報関連するPDBエントリー

294

概要
表記:N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
組成式:C19 H18 F3 N O6 S
電荷:0
化学式量:445.41 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits1.5.0N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-oxane-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(c2ccc(Oc1ccc(cc1)C(F)(F)F)cc2)C3(C(=O)NO)CCOCC3
SMILES_CANONICALCACTVS3.341ONC(=O)C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)cc2
SMILESCACTVS3.341ONC(=O)C1(CCOCC1)[S](=O)(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)cc2
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)C(=O)NO
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C(F)(F)F)Oc2ccc(cc2)S(=O)(=O)C3(CCOCC3)C(=O)NO
InChIInChI1.03InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
InChIKeyInChI1.03FOSWRYKPHVPIDJ-UHFFFAOYSA-N

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件を2024-09-11に公開中

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