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概要配置情報関連するPDBエントリー

BSM

概要
表記:5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE
組成式:C19 H18 Cl N3 O4
電荷:0
化学式量:387.817 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.045-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
OpenEye OEToolkits1.5.05-(5-chloro-2,4-dihydroxy-phenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-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
SMILESACDLabs10.04Clc3c(O)cc(O)c(c1c(c(nn1)C(=O)NCC)c2ccc(OC)cc2)c3
SMILES_CANONICALCACTVS3.341CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
SMILESCACTVS3.341CCNC(=O)c1n[nH]c(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
SMILESOpenEye OEToolkits1.5.0CCNC(=O)c1c(c([nH]n1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
InChIInChI1.03InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyInChI1.03HUNAOTXNHVALTN-UHFFFAOYSA-N

222624

件を2024-07-17に公開中

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