種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3 |
InChI | InChI | 1.03 | InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | WZLQQYUWMGFXDE-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3 |
SMILES | CACTVS | 3.385 | CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O |