Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1 |
InChIKey | InChI | 1.03 | PCSOIAVOYXKQKF-AGKWGAAGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO/N=C/C(C)(C)NC(=O)[C@H](OC)Oc1ccc2ncc(cc2c1)C#C |
SMILES | CACTVS | 3.385 | CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(/C=N/OC)NC(=O)[C@H](OC)Oc1ccc2c(c1)cc(cn2)C#C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C=NOC)NC(=O)C(OC)Oc1ccc2c(c1)cc(cn2)C#C |