種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C22H24N4O3/c1-27-17-6-4-5-15(9-17)18-12-21(25-22(23)24-18)26-8-7-14-10-19(28-2)20(29-3)11-16(14)13-26/h4-6,9-12H,7-8,13H2,1-3H3,(H2,23,24,25) |
InChIKey | InChI | 1.06 | NPOWEYVUOJZLJJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3 |
SMILES | CACTVS | 3.385 | COc1cccc(c1)c2cc(nc(N)n2)N3CCc4cc(OC)c(OC)cc4C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2cc(nc(n2)N)N3CCc4cc(c(cc4C3)OC)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2cc(nc(n2)N)N3CCc4cc(c(cc4C3)OC)OC |