種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3c(c(C#CCc2cc(c1ccccc1)ccc2OC)c(nc3N)N)CC |
InChI | InChI | 1.03 | InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26) |
InChIKey | InChI | 1.03 | LBQMRSNKEUNXMT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3 |
SMILES | CACTVS | 3.370 | CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3 |
SMILES | OpenEye OEToolkits | 1.7.2 | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3 |