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概要配置情報関連するPDBエントリー

RN8

概要
表記:3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
組成式:C22 H16 N2 O4 S2
電荷:0
化学式量:436.503 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
OpenEye OEToolkits1.7.23-[4-(2-carboxy-4-cyano-5-ethyl-thiophen-3-yl)phenyl]-4-cyano-5-ethyl-thiophene-2-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
SMILESACDLabs12.01N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3
SMILES_CANONICALCACTVS3.370CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N
SMILESCACTVS3.370CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N
SMILES_CANONICALOpenEye OEToolkits1.7.2CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N
SMILESOpenEye OEToolkits1.7.2CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N
InChIInChI1.03InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyInChI1.03BWTPBGGGXPNPMW-UHFFFAOYSA-N

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件を2024-07-17に公開中

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