Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5 |
InChI | InChI | 1.03 | InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21- |
InChIKey | InChI | 1.03 | YVIFQUJDZSAFKG-MEMLXQNLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H]1CC[C@@H](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl |
SMILES | CACTVS | 3.385 | CN[CH]1CC[CH](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl |