Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | N#Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)O)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2 |
SMILES | CACTVS | 3.341 | CC(C)COc1ccc(cc1C#N)c2sc(C(O)=O)c(C)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(sc(n1)c2ccc(c(c2)C#N)OCC(C)C)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) |
InChIKey | InChI | 1.03 | BQSJTQLCZDPROO-UHFFFAOYSA-N |