種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ncccc1c6cc5c(Oc3c(F)nc(C2=CCCOC2)cc3C54N=C(OC4)N)cc6 |
InChI | InChI | 1.03 | InChI=1S/C24H18F2N4O3/c25-21-15(4-1-7-28-21)13-5-6-19-16(9-13)24(12-32-23(27)30-24)17-10-18(14-3-2-8-31-11-14)29-22(26)20(17)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1 |
InChIKey | InChI | 1.03 | JAZOCUNZCUBRJX-DEOSSOPVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F |
SMILES | CACTVS | 3.385 | NC1=N[C]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6 |