Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | N#Cc2cnc1c(cc(OC)cc1)c2CCN5CCC(NCc3ncc4OCSc4c3)CC5 |
SMILES_CANONICAL | CACTVS | 3.352 | COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1 |
SMILES | CACTVS | 3.352 | COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5 |
SMILES | OpenEye OEToolkits | 1.6.1 | COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5 |
InChI | InChI | 1.03 | InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3 |
InChIKey | InChI | 1.03 | NKXJSCXEAVZSMF-UHFFFAOYSA-N |