Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C |
SMILES_CANONICAL | CACTVS | 3.341 | C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O |
SMILES | CACTVS | 3.341 | CC=CC[CH](n1cc(nn1)[C](C)(NC(=O)c2ccccc2)C(C)C)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C\C=C\CC(C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NC(=O)c2ccccc2 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC=CCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NC(=O)c2ccccc2 |
InChI | InChI | 1.03 | InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1 |
InChIKey | InChI | 1.03 | OEHUTYXPQSSKAK-RVLLMHTFSA-N |