Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C20H16ClN5O3/c1-10-9-29-20(28)16-17(24-10)12-7-11(3-4-15(12)26(2)19(16)27)25-14-5-6-23-18(21)13(14)8-22/h3-7,10,24H,9H2,1-2H3,(H,23,25)/t10-/m0/s1 |
InChIKey | InChI | 1.06 | HECAYGOIQMGZQS-JTQLQIEISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COC(=O)C2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O |
SMILES | CACTVS | 3.385 | C[CH]1COC(=O)C2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N(C)C2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1COC(=O)C2=C(N1)c3cc(ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1COC(=O)C2=C(N1)c3cc(ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl |