種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C19H14F6N4O3/c20-11-3-9(29-17-28-6-18(22,7-30)8-31-17)4-12(21)15(11)32-13-1-2-26-16-14(13)10(5-27-16)19(23,24)25/h1-5,30H,6-8H2,(H,26,27)(H,28,29)/t18-/m1/s1 |
InChIKey | InChI | 1.06 | PYDVLJUXRPAWOU-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@]1(F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2 |
SMILES | CACTVS | 3.385 | OC[C]1(F)COC(=NC1)Nc2cc(F)c(Oc3ccnc4[nH]cc(c34)C(F)(F)F)c(F)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc2c(c1Oc3c(cc(cc3F)NC4=NC[C@](CO4)(CO)F)F)c(c[nH]2)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc2c(c1Oc3c(cc(cc3F)NC4=NCC(CO4)(CO)F)F)c(c[nH]2)C(F)(F)F |