種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(nc3c(cc1)c(cn3c2cc(C)nn2)C(N4CCOCC4)=O)NC(C)c5ncc(cc5)F |
InChI | InChI | 1.03 | InChI=1S/C23H24FN7O2/c1-14-11-21(29-28-14)31-13-18(23(32)30-7-9-33-10-8-30)17-4-6-20(27-22(17)31)26-15(2)19-5-3-16(24)12-25-19/h3-6,11-13,15H,7-10H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | UYIANZRYPSGDFM-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5 |
SMILES | CACTVS | 3.385 | C[CH](Nc1ccc2c(cn(c3cc(C)[nH]n3)c2n1)C(=O)N4CCOCC4)c5ccc(F)cn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c4ccc(cn4)F)C(=O)N5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(cn4)F)C(=O)N5CCOCC5 |