種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1ccc(c(O)c1)c5ccc(c2cc(nn2)Nc3ccc(cc3)CNC4CC4)cc5 |
InChI | InChI | 1.03 | InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29) |
InChIKey | InChI | 1.03 | GRGYFHNWICGOLR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(c(O)c1)c2ccc(cc2)c3[nH]nc(Nc4ccc(CNC5CC5)cc4)c3 |
SMILES | CACTVS | 3.385 | Oc1ccc(c(O)c1)c2ccc(cc2)c3[nH]nc(Nc4ccc(CNC5CC5)cc4)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CNC2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CNC2CC2)Nc3cc([nH]n3)c4ccc(cc4)c5ccc(cc5O)O |