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Molecule : QM7

Encodings of molecule in descriptor strings

Record	Name	Program	Version	Name
1	InChI	InChI	1.06	InChI=1S/C22H26N4O4/c1-4-5-18(12-27)25-22(28)17-8-9-20(24-11-17)29-13-19-15(3)30-26-21(19)16-7-6-14(2)23-10-16/h6-11,18,27H,4-5,12-13H2,1-3H3,(H,25,28)/t18-/m0/s1
2	InChIKey	InChI	1.06	QMARBOVOPHNZOR-SFHVURJKSA-N
3	SMILES	CACTVS	3.385	CCC[CH](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
4	SMILES	OpenEye OEToolkits	3.1.0.0	CCCC(CO)NC(=O)c1ccc(nc1)OCc2c(onc2c3ccc(nc3)C)C
5	Canonical SMILES	CACTVS	3.385	CCC[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
6	Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCC[C@@H](CO)NC(=O)c1ccc(nc1)OCc2c(onc2c3ccc(nc3)C)C