Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H50    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
2 InChIKey InChI 1.03 LIYLTQQDABRNRX-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl
4 SMILES CACTVS 3.370 OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O)Cl)Cl
6 Canonical SMILES CACTVS 3.370 OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O)Cl)Cl