Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c4(F)c(O)c(cc(Nc1nc2c(cn1)N(CC#C)C(=O)C(C)N2CC3CC3)c4)F |
InChI | InChI | 1.03 | InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m1/s1 |
InChIKey | InChI | 1.03 | VCABIQKTZQAYKL-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O |
SMILES | CACTVS | 3.385 | C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C |