Version2.4 2021-04-29T22:07:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 12-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CN1[C@H](OC(=N1)c2ccncc2)c3ccccc3F C01643552 RHF 6-31G(d) (6D,7F) CN1[C@H](OC(=N1)c2ccncc2)c3ccccc3F C01[X(C14H12F1N3O1)] 87 C1 309 CN1N=C(O[C@@H]1c1ccccc1F)c1ccncc1 CN1N=C(O[C@@H]1c1ccccc1F)c1ccncc1 CN1N=C(O[C@@H]1c2ccccc2F)c3ccncc3 InChIKey=XMEPQIBLZBGBTL-CQSZACIVSA-N InChI=1S/C14H12FN3O/c1-18-14(11-4-2-3-5-12(11)15)19-13(17-18)10-6-8-16-9-7-10/h2-9,14H,1H3/t14-/m1/s1 InChI=1/C14H12FN3O/c1-18-14(11-4-2-3-5-12(11)15)19-13(17-18)10-6-8-16-9-7-10/h2-9,14H,1H3/t14-/m1/s1 CN1[C@H](OC(=N1)c2ccncc2)c3ccccc3F C01[X(C14H12F1N3O1)] 87 C01 309 CN1N=C(O[C@@H]1c1ccccc1F)c1ccncc1 CN1N=C(O[C@@H]1[C]1[CH][CH][CH][CH][C]1F)[C]1[CH][CH][N][CH][CH]1 CN1N=C(O[C@@H]1[C]2[CH][CH][CH][CH][C]2F)[C]3[CH][CH][N][CH][CH]3 InChIKey=XMEPQIBLZBGBTL-CQSZACIVSA-N 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|3.641865|6.051240|4.076338|0.104184|9.184700|7.666012|8.854841|13.712042|36.858105| |2.886106|4.593022|3.218816|0.084262|7.062432|5.100005|6.025428|8.016243|13.797744|36.858105| |2.576226|4.100651|3.018371|0.079775|6.737359|4.487056|5.096090|6.867432|7.988455|14.392815|53.358707| |2.708368|4.423068|3.417714|0.090070|8.052600|5.094181|5.393342|8.013695|7.048446|8.426613|19.674321|36.858105| |3.290465|5.666997|4.540161|0.116757|12.006638|7.666461|7.089174|13.758019|7.988846|7.048073|10.872276|13.739476|36.858105| |5.764936|10.447857|12.643482|0.246894|14.026869|5.520476|7.286347|4.002317|3.225184|2.680111|3.504773|2.909897|3.684129|36.858105| |5.000076|8.846705|7.532239|0.155526|10.680468|4.780061|6.528159|3.645282|3.047068|2.559008|3.328067|2.714660|3.341011|13.695008|36.858105| |3.801654|6.054890|5.010997|0.116394|7.674866|3.579177|4.844701|2.933101|2.523572|2.192217|2.895728|2.347691|2.787232|7.892500|13.780063|36.858105| 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