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WI8

概要
表記:2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
組成式:C18 H16 Br N3 O4
電荷:0
化学式量:418.241 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits2.0.72-[[5-bromanyl-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(O)C=1CCCC=1C(=O)Nc1cc(Br)ccc1c1nc(no1)C1CC1
InChIInChI1.06InChI=1S/C18H16BrN3O4/c19-10-6-7-13(17-21-15(22-26-17)9-4-5-9)14(8-10)20-16(23)11-2-1-3-12(11)18(24)25/h6-9H,1-5H2,(H,20,23)(H,24,25)
InChIKeyInChI1.06DVAOUWNHGPPGMZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4
SMILESCACTVS3.385OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C4CC4
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C4CC4

224931

件を2024-09-11に公開中

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