種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O |
InChI | InChI | 1.03 | InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3 |
InChIKey | InChI | 1.03 | FAGFXCBADWXKSH-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F |
SMILES | CACTVS | 3.385 | CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl |