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N1N

Summary
Name:2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid
Formula:C21 H15 Cl2 N3 O4 S
Formal charge:0
Formula weight:476.333 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H15Cl2N3O4S/c1-10-15(22)16(23)18(24-10)19(27)26-21-25-17-13(30-9-11-5-3-2-4-6-11)7-12(20(28)29)8-14(17)31-21/h2-8,24H,9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyInChI1.03QJJVAUMJKWWKTD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4ccccc4)c3n2)C(O)=O)c(Cl)c1Cl
SMILESCACTVS3.385Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4ccccc4)c3n2)C(O)=O)c(Cl)c1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4ccccc4)Cl)Cl
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4ccccc4)Cl)Cl

217705

数据于2024-03-27公开中

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