種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1)N4C3=NC(N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C18H17F5N4O2/c19-11-7-12(20)9-13(8-11)27-14(18(21,22)23)1-2-26-16(28)10-15(24-17(26)27)25-3-5-29-6-4-25/h7-10,14H,1-6H2/t14-/m0/s1 |
InChIKey | InChI | 1.03 | XTBZCKNQFVGNFT-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(F)cc(c1)N2[C@@H](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F |
SMILES | CACTVS | 3.385 | Fc1cc(F)cc(c1)N2[CH](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(cc(cc1F)F)N2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | c1c(cc(cc1F)F)N2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F |