種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1C(C1)(c3cc(c2cn(nc2C)C)nn3)c4ccc(cc4)OC |
InChI | InChI | 1.03 | InChI=1S/C18H20N4O/c1-12-15(11-22(2)21-12)16-10-17(20-19-16)18(8-9-18)13-4-6-14(23-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20) |
InChIKey | InChI | 1.03 | ZLBUFDZQBDNLRH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4cn(C)nc4C |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4cn(C)nc4C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(cn(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(cn(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC |