Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WC6    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C10H8FN3O/c11-9-3-1-2-8(4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
2 InChIKey InChI 1.06 NXZHGODCACTDHZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Cn1cncn1)c1cccc(F)c1
4 SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)Cn2cncn2
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)C(=O)Cn2cncn2
6 Canonical SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)Cn2cncn2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)C(=O)Cn2cncn2