Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 29F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)
2 InChIKey InChI 1.03 QTABKBZRAZXDQK-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2
4 SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
6 Canonical SMILES CACTVS 3.370 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2