Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H2M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H12F3NO/c18-17(19,20)13-6-3-5-12(11-13)14-7-1-2-8-15(14)21-10-4-9-16(21)22/h1-8,10-11H,9H2
2 InChIKey InChI 1.03 AIIYIYPODZMVSU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2(N1C(=O)CC=C1)ccccc2c3cccc(c3)C(F)(F)F
4 SMILES CACTVS 3.385 FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O
6 Canonical SMILES CACTVS 3.385 FC(F)(F)c1cccc(c1)c2ccccc2N3C=CCC3=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2cccc(c2)C(F)(F)F)N3C=CCC3=O