Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12 |
SMILES | CACTVS | 3.341 | Nc1ncnc2c(CN3C[CH](O)[CH](CSCc4ccccc4)C3)c[nH]c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N |
InChI | InChI | 1.03 | InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1 |
InChIKey | InChI | 1.03 | DIGGNILBPCEZIV-CVEARBPZSA-N |