Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Cc1ccc(c(Cl)c1)c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C27H27ClN4O2/c1-18-7-8-21(23(28)13-18)20-14-22(27(33)34)26-24(15-20)29-25(30-26)17-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,29,30)(H,33,34) |
InChIKey | InChI | 1.06 | GFNSGOYZMZLPLR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC4)Cc5ccccc5)[nH]c3c(c2)C(O)=O |
SMILES | CACTVS | 3.385 | Cc1ccc(c(Cl)c1)c2cc3nc(CN4CCN(CC4)Cc5ccccc5)[nH]c3c(c2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4CCN(CC4)Cc5ccccc5)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c(c1)Cl)c2cc(c3c(c2)nc([nH]3)CN4CCN(CC4)Cc5ccccc5)C(=O)O |