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P17

概要
表記:6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
別名:PD173955
組成式:C21 H16 Cl2 N4 O S
電荷:0
化学式量:443.349 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.046-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits1.5.06-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)amino]pyrido[6,5-d]pyrimidin-7-one

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cccc(SC)c2)N(C3=O)C
SMILES_CANONICALCACTVS3.341CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
SMILESCACTVS3.341CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
SMILESOpenEye OEToolkits1.5.0CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
InChIInChI1.03InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChIKeyInChI1.03VAARYSWULJUGST-UHFFFAOYSA-N

222036

件を2024-07-03に公開中

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