Version2.4 2021-04-30T15:13:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 29-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(o1)C)[C@H](C)Nc2cc(c(c(c2)F)F)F C61115703 RHF 6-31G(d) (6D,7F) Cc1cc(c(o1)C)[C@H](C)Nc2cc(c(c(c2)F)F)F C01[X(C14H14F3N1O1)] 93 C1 313 Cc1oc(c(c1)[C@@H](Nc1cc(F)c(c(c1)F)F)C)C Cc1oc(c(c1)[C@@H](Nc1cc(F)c(c(c1)F)F)C)C C[C@H](Nc1cc(F)c(F)c(F)c1)c2cc(C)oc2C InChIKey=RVAKBDLPEGYZJD-QMMMGPOBSA-N InChI=1S/C14H14F3NO/c1-7-4-11(9(3)19-7)8(2)18-10-5-12(15)14(17)13(16)6-10/h4-6,8,18H,1-3H3/t8-/m0/s1 InChI=1/C14H14F3NO/c1-7-4-11(9(3)19-7)8(2)18-10-5-12(15)14(17)13(16)6-10/h4-6,8,18H,1-3H3/t8-/m0/s1 Cc1cc(c(o1)C)[C@H](C)Nc2cc(c(c(c2)F)F)F C01[X(C14H14F3N1O1)] 93 C01 313 Cc1oc(c(c1)[C@@H](Nc1cc(F)c(c(c1)F)F)C)C C[C@@H]([C]1[CH]=C(OC=1C)C)N[C]1[CH][C]([C]([C]([CH]1)F)F)F C[C@H](N[C]1[CH][C](F)[C](F)[C](F)[CH]1)c2cc(C)oc2C InChIKey=RVAKBDLPEGYZJD-QMMMGPOBSA-N 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184.46 215.40 221.17 268.74 292.71 326.26 340.54 374.33 399.40 407.03 418.72 458.91 471.22 488.18 530.19 562.75 663.86 684.09 748.48 792.99 836.22 912.78 937.04 963.43 988.35 1014.30 1019.06 1061.37 1071.76 1123.54 1219.45 1258.06 1303.68 1325.92 1338.15 1407.57 1487.72 1574.46 1595.44 1625.11 1635.91 1673.09 1682.17 1689.65 1694.13 1754.18 1779.75 1818.69 1861.65 1903.68 1956.46 1973.92 1992.03 2018.81 2116.84 2154.99 2204.85 2217.45 2250.53 2255.20 2274.41 2293.63 2328.07 2329.40 2350.36 2355.11 2357.60 2366.38 2459.19 2475.59 2572.70 2604.84 2660.36 2668.54 4618.73 4622.20 4625.57 4674.58 4698.50 4698.87 4722.27 4731.96 4745.40 4761.31 4878.75 4928.15 4929.00 5562.70 0.274311 0.291766 0.292710 0.227121 -965.613054 -965.595599 -965.594655 -965.660244 2.199866D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE Cc1cc(c(o1)C)[C@H](C)Nc2cc(c(c(c2)F)F)F C61115703 RHF 6-31G(d) (6D,10F) C1 269.102749 |X|Y|Z| 77.982405 30.293656 20.715520 36.577559 13 6 7 8 11 1 1 |36.858105| |12.789860|36.858105| |7.328864|14.234868|36.858105| |5.126925|8.524097|13.135647|36.858105| |5.325765|8.706485|8.566397|14.188881|36.858105| |7.882968|14.137075|8.674126|8.630640|14.094372|73.516695| |3.953801|5.339082|5.136260|7.288259|12.776838|14.082532|36.858105| |3.701944|5.156175|7.215064|12.646671|7.436391|9.215793|5.742054|36.858105| |3.280008|4.409128|5.479441|9.043026|7.135732|8.527555|6.559080|17.594926|0.500000| |3.363887|4.383587|6.035113|7.578743|5.200768|7.374451|4.232897|12.412963|0.247362|36.858105| |3.365353|4.425929|5.925801|7.913452|5.571286|7.675033|4.602529|13.071434|0.256952|7.637896|53.358707| |2.712564|3.355691|4.168025|5.111443|4.089383|5.906142|3.712494|7.574629|0.192881|5.974560|18.882567|36.858105| |2.483670|2.950489|3.549842|3.989140|3.331925|5.092719|3.041817|5.069740|0.128825|4.379328|10.846587|13.595541|36.858105| |2.107047|2.438230|2.837208|3.148518|2.740491|4.259274|2.592883|3.881340|0.103966|3.549422|7.113551|7.931032|13.882364|36.858105| 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