種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1 |
InChIKey | InChI | 1.03 | ZUZPCOQWSYNWLU-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F |
SMILES | CACTVS | 3.385 | CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[CH](C)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F |