種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(nc(Nc1cc(C)cc(C)c1)ncc2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4 |
InChI | InChI | 1.03 | InChI=1S/C26H27FN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32) |
InChIKey | InChI | 1.03 | DGOVBHLIYNOJOQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1 |
SMILES | CACTVS | 3.385 | Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F)C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F)C |