Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4 |
InChI | InChI | 1.03 | InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1 |
InChIKey | InChI | 1.03 | GMZCYCKIXQZORP-UHFFFAOYSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4 |
SMILES | CACTVS | 3.385 | COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4 |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4 |