Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Fc1cnc(nc1)C(Nc3nc(Nc2cc(nn2)C)c(Cl)cn3)C |
SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3 |
SMILES | CACTVS | 3.352 | C[CH](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc(cn3)F)Cl |
SMILES | OpenEye OEToolkits | 1.6.1 | Cc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ncc(cn3)F)Cl |
InChI | InChI | 1.03 | InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1 |
InChIKey | InChI | 1.03 | PDOQBOJDRPLBQU-QMMMGPOBSA-N |