Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)(O)c1ccc2c(n(c3cc(cnc32)c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F |
InChI | InChI | 1.03 | InChI=1S/C29H30F2N6O2/c1-16-26(36(4)35-34-16)18-14-22-24(33-15-18)19-7-8-20(29(2,3)38)23(31)28(19)37(22)27(17-9-12-39-13-10-17)25-21(30)6-5-11-32-25/h5-8,11,14-15,17,27,38H,9-10,12-13H2,1-4H3/t27-/m0/s1 |
InChIKey | InChI | 1.03 | GJGSUFHIMBFZFP-MHZLTWQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O |
SMILES | CACTVS | 3.385 | Cn1nnc(C)c1c2cnc3c(c2)n([CH](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc36)C(C)(C)O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3[C@H](c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2 |