Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MVN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H8ClNO/c1-6-4-10(13)12-9-3-2-7(11)5-8(6)9/h2-5H,1H3,(H,12,13)
2 InChIKey InChI 1.03 VQMIYHVFVPSLGB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc2ccc1c(C(=CC(=O)N1)C)c2
4 SMILES CACTVS 3.385 CC1=CC(=O)Nc2ccc(Cl)cc12
5 SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Nc2c1cc(cc2)Cl
6 Canonical SMILES CACTVS 3.385 CC1=CC(=O)Nc2ccc(Cl)cc12
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)Nc2c1cc(cc2)Cl