Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C22H22N4O3/c1-28-19-3-2-16-21(27)20(10-14-11-25-18-12-24-5-4-15(14)18)29-22(16)17(19)13-26-8-6-23-7-9-26/h2-5,10-12,23,25H,6-9,13H2,1H3/b20-10- |
InChIKey | InChI | 1.03 | GZVLKFFYCJUAPT-JMIUGGIZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5cnccc45 |
SMILES | CACTVS | 3.385 | COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cnccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4ccnc5)/C2=O |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4ccnc5)C2=O |