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概要配置情報関連するPDBエントリー

C0S

概要
表記:1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
組成式:C15 H11 F6 N3 O3
電荷:0
化学式量:395.257 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate
OpenEye OEToolkits2.0.61,1,1,3,3,3-hexakis(fluoranyl)propan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N3(CC(c2nc(c1ccccc1)no2)C3)C(OC(C(F)(F)F)C(F)(F)F)=O
InChIInChI1.03InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2
InChIKeyInChI1.03MQSOFDLFKHBDFY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F
SMILESCACTVS3.385FC(F)(F)C(OC(=O)N1CC(C1)c2onc(n2)c3ccccc3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F

222415

件を2024-07-10に公開中

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