Type | Program | Version | Descriptor |
SMILES | ACDLabs | 11.02 | O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C |
SMILES_CANONICAL | CACTVS | 3.352 | CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O |
SMILES | CACTVS | 3.352 | CCCC[CH](n1cc(nn1)[C](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NCc2ccc3c(c2)cccn3 |
SMILES | OpenEye OEToolkits | 1.7.0 | CCCCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3 |
InChI | InChI | 1.03 | InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1 |
InChIKey | InChI | 1.03 | XHOTUPQHXLRCJV-UPVQGACJSA-N |