Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1cnc(nc1N4c3c(ccc(C#CC(O)(c2nccs2)C)c3)CC4)N |
InChI | InChI | 1.03 | InChI=1S/C19H16ClN5OS/c1-19(26,17-22-7-9-27-17)6-4-12-2-3-13-5-8-25(15(13)10-12)16-14(20)11-23-18(21)24-16/h2-3,7,9-11,26H,5,8H2,1H3,(H2,21,23,24)/t19-/m1/s1 |
InChIKey | InChI | 1.03 | OKFYOOFXVBCIIP-LJQANCHMSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4 |
SMILES | CACTVS | 3.370 | C[C](O)(C#Cc1ccc2CCN(c2c1)c3nc(N)ncc3Cl)c4sccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@](C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C#Cc1ccc2c(c1)N(CC2)c3c(cnc(n3)N)Cl)(c4nccs4)O |