種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(c(F)ccc1)Cn2ccc(n2)Nc4sc(C(C)n3ccc(n3)C)nn4)Cl |
InChI | InChI | 1.03 | InChI=1S/C18H17ClFN7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | NXJALABMYVGINA-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2 |
SMILES | CACTVS | 3.385 | C[CH](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1ccn(n1)[C@@H](C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1ccn(n1)C(C)c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4Cl)F |