種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c41c(c(cc(n1)N)C)ccc(c2cc(c(cc2)OCc3ccccn3)CN)c4 |
InChI | InChI | 1.03 | InChI=1S/C23H22N4O/c1-15-10-23(25)27-21-12-17(5-7-20(15)21)16-6-8-22(18(11-16)13-24)28-14-19-4-2-3-9-26-19/h2-12H,13-14,24H2,1H3,(H2,25,27) |
InChIKey | InChI | 1.03 | IYSGQZIVZRDDAE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3 |
SMILES | CACTVS | 3.385 | Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)N |