Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3 |
InChIKey | InChI | 1.03 | CITLGGQQUFMBKB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4 |
SMILES | CACTVS | 3.385 | CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C |
SMILES | OpenEye OEToolkits | 2.0.4 | CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C |