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0SZ

Summary
Name:3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
Formula:C16 H15 N O4 S
Formal charge:0
Formula weight:317.36 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
OpenEye OEToolkits1.7.63-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
InChIInChI1.03InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyInChI1.03ZGVIUMKHTXKKOX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILESCACTVS3.370OC(=O)c1cccc(c1)[S](=O)(=O)N2CCc3ccccc3C2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=O)O

218853

PDB entries from 2024-04-24

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