種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,18H,1,5-8H2,2-3H3/t18-/m0/s1 |
InChIKey | InChI | 1.03 | KGLWYCXNVRPKIE-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C |
SMILES | CACTVS | 3.385 | CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4CCN(CC4)C(=O)C=C |