種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC |
SMILES_CANONICAL | CACTVS | 3.370 | CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3 |
SMILES | CACTVS | 3.370 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)N3CCOCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC3 |
SMILES | OpenEye OEToolkits | 1.7.2 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3 |
InChI | InChI | 1.03 | InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | DNZHKQMESCYJCG-AWEZNQCLSA-N |