Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 20F    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H12FN5O2/c19-13-7-5-10(6-8-13)14-9-15(25)18(26)20-16(14)11-1-3-12(4-2-11)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)
2 InChIKey InChI 1.03 HSMMRXNTCXSWQT-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Fc1ccc(cc1)C=4C=C(O)C(=O)NC=4c3ccc(c2nnnn2)cc3
4 SMILES CACTVS 3.385 OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4ccc(F)cc4
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2[nH]nnn2)C3=C(C=C(C(=O)N3)O)c4ccc(cc4)F
6 Canonical SMILES CACTVS 3.385 OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4ccc(F)cc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2[nH]nnn2)C3=C(C=C(C(=O)N3)O)c4ccc(cc4)F