Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C2)CC3CCC3)CCC4)c5 |
InChI | InChI | 1.03 | InChI=1S/C25H28ClNO4/c26-19-7-8-20-17(11-19)5-2-10-25(20)14-27(13-16-3-1-4-16)21-12-18(23(28)24(29)30)6-9-22(21)31-15-25/h6-9,11-12,16,23,28H,1-5,10,13-15H2,(H,29,30)/t23-,25+/m1/s1 |
InChIKey | InChI | 1.03 | COMWCPYAPXFWGY-NOZRDPDXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](C(O)=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1 |
SMILES | CACTVS | 3.385 | O[CH](C(O)=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(C(=O)O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5 |