Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 18N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
2 InChIKey InChI 1.03 XJHABGPPCLHLLV-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C2c1c3c(ccc1)cccc3C(=O)N2
4 SMILES CACTVS 3.341 O=C1NC(=O)c2cccc3cccc1c23
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2cccc3c2c(c1)C(=O)NC3=O
6 Canonical SMILES CACTVS 3.341 O=C1NC(=O)c2cccc3cccc1c23
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cccc3c2c(c1)C(=O)NC3=O