Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+ |
InChIKey | InChI | 1.03 | QETDAIRBSSGKBC-YRNVUSSQSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C |
SMILES | CACTVS | 3.385 | COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1nnc(s1)NC(=O)/C(=C/c2ccc(c(c2)OC)O)/C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1nnc(s1)NC(=O)C(=Cc2ccc(c(c2)OC)O)C#N |