Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(cc(c(OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2cccc3c2cccn3)=O |
InChI | InChI | 1.03 | InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | PUHSRMSFDASMAE-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CC(=O)N[C@@H](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC |
SMILES | CACTVS | 3.385 | COc1ccc(CC(=O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)C)cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N/C(=N\C#N)/Nc2cccc3c2cccn3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)C(NC(=O)Cc1ccc(c(c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3 |