種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc4cc(C(NC(c3c(c(c1c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4 |
InChI | InChI | 1.03 | InChI=1S/C21H19F3N4O2/c1-10-6-17(28-30-10)12(3)27-20(29)19-11(2)15(8-26-19)16-9-25-18-7-13(21(22,23)24)4-5-14(16)18/h4-9,12,25-26H,1-3H3,(H,27,29)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | KJKYDILZECXCBA-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)C(F)(F)F)c4cc(C)on4 |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)C(F)(F)F)c4cc(C)on4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(no1)C(C)NC(=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C |