種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3ccc(c4)F)COc5ccc(cc5C)Cl |
InChI | InChI | 1.03 | InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1 |
InChIKey | InChI | 1.03 | MAXDJYGVHNACQO-NDEPHWFRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5 |
SMILES | CACTVS | 3.385 | Cc1cc(Cl)ccc1OCc2nc3ccc(F)cc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(ccc1OCc2nc3ccc(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5)F)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(ccc1OCc2nc3ccc(cc3n2C(C4CCCCC4)C(=O)NC5CCCCC5)F)Cl |