Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(c1c(ccc(c1Cl)OC)Cl)n5cnc4ccc(c3c(C2NCCCC2)cccc3)cc45 |
InChI | InChI | 1.03 | InChI=1S/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/t17-,22-/m1/s1 |
InChIKey | InChI | 1.03 | YFCMSHPEVDOMQA-VGOFRKELSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(cc23)c4ccccc4[C@H]5CCCCN5)c1Cl |
SMILES | CACTVS | 3.385 | COc1ccc(Cl)c([CH](C)n2cnc3ccc(cc23)c4ccccc4[CH]5CCCCN5)c1Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4[C@H]5CCCCN5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4C5CCCCN5 |