Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O(c3c(ccc(OCC#Cc1cc2c(cc1)ccnc2)c3)C[NH3+])CC |
InChI | InChI | 1.03 | InChI=1S/C21H20N2O2/c1-2-24-21-13-20(8-7-18(21)14-22)25-11-3-4-16-5-6-17-9-10-23-15-19(17)12-16/h5-10,12-13,15H,2,11,14,22H2,1H3/p+1 |
InChIKey | InChI | 1.03 | LQPNDHUHBKXZAG-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+] |
SMILES | CACTVS | 3.385 | CCOc1cc(OCC#Cc2ccc3ccncc3c2)ccc1C[NH3+] |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2 |
SMILES | OpenEye OEToolkits | 1.7.6 | CCOc1cc(ccc1C[NH3+])OCC#Cc2ccc3ccncc3c2 |