種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3c(c(C#CCc2cc(c1ccncc1)ccc2OC)c(nc3N)N)CC |
InChI | InChI | 1.03 | InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26) |
InChIKey | InChI | 1.03 | CZCHMGRCEXJPTP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3 |
SMILES | CACTVS | 3.370 | CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccncc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3 |
SMILES | OpenEye OEToolkits | 1.7.2 | CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccncc3 |