種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)Nc3ccc(C#N)cc3)C |
InChI | InChI | 1.03 | InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+ |
InChIKey | InChI | 1.03 | YIBOMRUWOWDFLG-ONEGZZNKSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(/C=C/C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2 |
SMILES | CACTVS | 3.370 | Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)/C=C/C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#N |