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BJB

Summary
Name:4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
Formula:C19 H15 Cl N2 O4 S2
Formal charge:0
Formula weight:434.916 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.64-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloranyl-indol-2-yl]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
InChIKeyInChI1.03OQDQIFQRNZIEEJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3
SMILESCACTVS3.385OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc2c(cc1S(=O)(=O)n3c4ccc(cc4cc3CCCC(=O)O)Cl)scn2
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1S(=O)(=O)n3c4ccc(cc4cc3CCCC(=O)O)Cl)scn2

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数据于2024-07-17公开中

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