種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1n(C(C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C#N)=O)cncn4 |
InChI | InChI | 1.03 | InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31) |
InChIKey | InChI | 1.03 | ZJYCGJNMKTVBQP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14 |
SMILES | CACTVS | 3.385 | CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N |