Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C21H20N6O2/c1-13(20(22)28)23-18-12-17(26-27-14(2)24-25-21(18)27)16-10-6-7-11-19(16)29-15-8-4-3-5-9-15/h3-13,23H,1-2H3,(H2,22,28)/t13-/m1/s1 |
InChIKey | InChI | 1.03 | KJEVFPWGGUKRKQ-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O |
SMILES | CACTVS | 3.385 | C[CH](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnc2n1nc(cc2N[C@H](C)C(=O)N)c3ccccc3Oc4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnc2n1nc(cc2NC(C)C(=O)N)c3ccccc3Oc4ccccc4 |