種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccccc1c2ncc6c(c2)c5nc3c(C(=O)NCC34CN(C)C4)c5CC6 |
SMILES_CANONICAL | CACTVS | 3.370 | CN1CC2(CNC(=O)c3c4CCc5cnc(cc5c4[nH]c23)c6ccccc6F)C1 |
SMILES | CACTVS | 3.370 | CN1CC2(CNC(=O)c3c4CCc5cnc(cc5c4[nH]c23)c6ccccc6F)C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN1CC2(C1)CNC(=O)c3c2[nH]c-4c3CCc5c4cc(nc5)c6ccccc6F |
SMILES | OpenEye OEToolkits | 1.7.0 | CN1CC2(C1)CNC(=O)c3c2[nH]c-4c3CCc5c4cc(nc5)c6ccccc6F |
InChI | InChI | 1.03 | InChI=1S/C23H21FN4O/c1-28-11-23(12-28)10-26-22(29)19-15-7-6-13-9-25-18(14-4-2-3-5-17(14)24)8-16(13)20(15)27-21(19)23/h2-5,8-9,27H,6-7,10-12H2,1H3,(H,26,29) |
InChIKey | InChI | 1.03 | XZZOJFOFCDHYRX-UHFFFAOYSA-N |