Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : VMN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C12H10ClNO2/c13-10-3-1-9(2-4-10)8-14-6-5-11(15)7-12(14)16/h1-7,15H,8H2
2 InChIKey InChI 1.06 BQQOYSQBBQLOAB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1ccc(cc1)CN1C=CC(O)=CC1=O
4 SMILES CACTVS 3.385 OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C=CC(=CC2=O)O)Cl
6 Canonical SMILES CACTVS 3.385 OC1=CC(=O)N(Cc2ccc(Cl)cc2)C=C1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C=CC(=CC2=O)O)Cl