種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F |
InChI | InChI | 1.03 | InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28) |
InChIKey | InChI | 1.03 | NJQVZARFMYPNOT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5 |
SMILES | CACTVS | 3.385 | Nc1nc(NCCN2CCN(CC2)c3ccc(F)cc3F)nc4nc(nn14)c5occc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F |
SMILES | OpenEye OEToolkits | 2.0.4 | c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCN4CCN(CC4)c5ccc(cc5F)F |