Version2.4 2021-04-30T13:51:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 28-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(c2c1nc(n2C3CC3)SCC(=O)[O-])F)F C53169463 RHF 6-31G(d) (6D,7F) c1cc(c(c2c1nc(n2C3CC3)SCC(=O)[O-])F)F C01[X(C12H9F2N2O2S1)] 78 C1 307 [O-]C(=O)CSc1nc2c(n1C1CC1)c(F)c(cc2)F [O-]C(=O)CSc1nc2c(n1C1CC1)c(F)c(cc2)F [O-]C(=O)CSc1nc2ccc(F)c(F)c2n1C3CC3 InChIKey=QUDIDVNHMGYSNC-UHFFFAOYSA-M InChI=1S/C12H10F2N2O2S/c13-7-3-4-8-11(10(7)14)16(6-1-2-6)12(15-8)19-5-9(17)18/h3-4,6H,1-2,5H2,(H,17,18)/p-1 InChI=1/C12H10F2N2O2S/c13-7-3-4-8-11(10(7)14)16(6-1-2-6)12(15-8)19-5-9(17)18/h3-4,6H,1-2,5H2,(H,17,18)/p-1/fC12H9F2N2O2S/q-1 c1cc(c(c2c1nc(n2C3CC3)SCC(=O)[O-])F)F C01[X(C12H9F2N2O2S1)] 78 C01 307 [O-]C(=O)CSc1nc2c(n1C1CC1)c(F)c(cc2)F O=[C]([O])CS[C]1[N][C]2[C]([C]([C]([CH][CH]2)F)F)[N@@]1C1CC1 [O]C(=O)CS[C]1[N][C]2[CH][CH][C](F)[C](F)[C]2N1C3CC3 InChIKey=WPYWZXBWTDFIBA-UHFFFAOYSA-N InChI=1S/C12H9F2N2O2S/c13-7-3-4-8-11(10(7)14)16(6-1-2-6)12(15-8)19-5-9(17)18/h3-4,6H,1-2,5H2 InChI=1/C12H9F2N2O2S/c13-7-3-4-8-11(10(7)14)16(6-1-2-6)12(15-8)19-5-9(17)18/h3-4,6H,1-2,5H2 1533.3393678577 -1314.6667635 1-A 6644.3045 73 234 307 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.82969 -26.24454 -26.23712 -20.30827 -20.30247 -15.53644 -15.44729 -11.25245 -11.24476 -11.23574 -11.19922 -11.19795 -11.17617 -11.16267 -11.15884 -11.15873 -11.15408 -11.15390 -11.10355 -8.83923 -6.52216 -6.52010 -6.51866 -1.56443 -1.54724 -1.27132 -1.19675 -1.13054 -1.09461 -1.07853 -1.05142 -0.95884 -0.94528 -0.89802 -0.80978 -0.79724 -0.77412 -0.75517 -0.74246 -0.69203 -0.66235 -0.66058 -0.64980 -0.63591 -0.60822 -0.60547 -0.59072 -0.57801 -0.57187 -0.53365 -0.52934 -0.51941 -0.49934 -0.47897 -0.46703 -0.46526 -0.45350 -0.44834 -0.43093 -0.40672 -0.40515 -0.37579 -0.36851 -0.35442 -0.33827 -0.32996 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0.8565 0.6302 0.3866 0.8470 0.4927 0.8405 0.3292 0.7031 0.6584 0.8568 0.4093 0.8525 0.6280 0.7982 0.8521 0.8207 0.4826 0.8569 0.2883 0.7963 0.4013 0.7989 0.6323 0.8560 0.3160 0.6103 0.4301 0.4878 0.8299 0.7129 0.1868 0.8109 0.8570 0.8387 0.7048 0.2837 0.6415 0.7454 0.8394 0.7856 0.8569 0.8559 0.8153 0.5396 0.8461 0.1401 0.8256 0.8354 0.8512 0.4630 0.3999 0.5572 0.8231 0.2552 0.6923 0.8401 0.6498 0.4576 0.2120 0.5748 0.8501 0.7283 0.8189 0.1637 0.5108 0.8269 0.8561 0.1551 0.7348 0.3177 0.8088 0.8265 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 7 6 7 6 6 6 16 6 6 8 8 9 9 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 15.99491 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2485.4199 9840.0809 12174.1793 1.00000 0.00088 -0.00124 -0.00088 1.00000 0.00288 0.00124 -0.00288 1.00000 1 0.03485 0.00880 0.00711 0.72613 0.18341 0.14824 44.88 67.98 93.41 99.74 141.39 150.41 177.12 213.36 263.87 290.71 299.26 340.10 447.52 471.57 497.99 551.46 584.59 610.49 672.35 698.39 827.52 849.53 893.27 908.31 952.58 981.60 1014.86 1050.89 1109.62 1140.95 1163.92 1209.13 1224.21 1258.61 1315.89 1321.97 1390.69 1423.19 1493.49 1512.99 1527.76 1621.43 1642.96 1705.46 1741.05 1756.05 1799.85 1806.83 1813.71 1852.41 1887.68 1902.43 1934.95 1966.65 2001.70 2028.47 2092.54 2171.52 2188.36 2228.41 2295.88 2316.15 2323.35 2381.24 2398.85 2448.07 2598.12 2632.47 2771.28 4715.01 4778.39 4790.09 4794.94 4805.01 4871.15 4896.57 4897.29 4927.97 0.210707 0.226451 0.227395 0.165403 -1314.456057 -1314.440313 -1314.439368 -1314.501361 2.079255D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE c1cc(c(c2c1nc(n2C3CC3)SCC(=O)[O-])F)F C53169463 RHF 6-31G(d) (6D,10F) C1 283.035281 |X|Y|Z| 37.735327 71.297217 11.691049 31.566376 12 6 7 10 2 |36.858105| |13.785580|36.858105| |7.952148|13.752080|36.858105| |6.781909|7.879379|13.846064|36.858105| |7.858476|6.886344|8.052753|13.777793|36.858105| |13.725449|8.001179|6.962016|7.896663|13.618631|36.858105| |7.629722|5.144853|4.650323|5.333944|8.391115|13.851551|53.358707| |5.462773|4.264051|4.248445|5.323922|8.638361|8.950572|20.094992|36.858105| |5.389213|4.630537|5.125182|7.480646|13.801690|8.619746|11.618628|13.756441|53.358707| |3.906436|3.625566|4.176159|5.928825|7.570572|5.279906|7.198506|7.568798|18.106759|36.858105| |3.407978|3.333630|3.971042|5.503096|5.914457|4.262157|5.528073|5.125307|10.262315|12.736134|36.858105| |3.194318|2.973425|3.322499|4.327529|5.148218|4.083082|5.843297|5.863487|10.245609|12.734880|12.768478|36.858105| |3.689294|3.067353|3.067801|3.659110|4.911694|4.949883|9.498810|10.872671|9.520942|6.066535|4.385497|5.797779|388.023441| |3.531516|2.858324|2.712364|3.029310|3.881198|4.384820|8.711895|6.896879|6.334777|3.930668|3.142903|3.760375|74.203739|36.858105| |2.739516|2.316600|2.229477|2.461799|2.994459|3.232971|5.723732|4.572161|4.801543|3.231958|2.698586|3.254604|48.973412|12.207182|36.858105| |2.506796|2.168820|2.134445|2.391113|2.874716|2.973150|5.075758|4.285033|4.728279|3.356548|2.819376|3.515853|48.976631|8.041446|15.485246|73.516695| |2.545446|2.160883|2.049970|2.212312|2.633958|2.896263|4.980468|3.742753|4.050474|2.712848|2.322476|2.707510|34.849485|8.177025|15.541185|15.129095|73.516695| |4.602105|5.266463|8.160774|14.308602|7.995284|5.222580|5.575361|4.372950|8.443036|6.085394|6.456861|4.526583|23.448729|2.678258|2.251229|3.976689|3.589095|97.533100| |5.275509|8.101933|14.263152|8.187859|5.322583|4.678459|4.775061|3.308939|5.336167|3.475561|3.480986|2.880104|18.170162|2.283063|1.932964|3.322098|3.188482|16.143360|97.533100| |17.743425|8.876404|5.639996|4.906627|5.610805|8.907127|9.259173|4.763235|5.965528|3.315775|2.914718|2.814169|24.519142|3.529932|2.751750|4.389736|4.650052|8.222240|9.540250|0.500000| |8.858890|17.737238|8.995480|5.652134|4.961765|5.652069|5.605693|3.470881|4.998495|3.014948|2.832325|2.551952|18.767971|2.525578|2.092943|3.480582|3.523227|9.628298|16.722172|0.211224|0.500000| |3.568989|3.357199|3.850943|5.247644|6.237223|4.632355|6.335793|6.283257|12.284741|17.700455|8.637907|8.647876|39.108502|3.705021|3.124472|5.823516|4.685535|12.503715|7.397816|0.085384|0.078786|0.500000| |2.995672|3.010896|3.624063|4.826754|4.794667|3.589430|4.615969|4.104312|7.630859|8.637441|17.714408|8.547197|26.037987|2.734613|2.410168|4.506034|3.732737|13.824644|7.482497|0.071978|0.072500|0.213481|0.500000| |3.642448|3.625606|4.388493|6.081256|6.231467|4.476541|5.577555|4.905641|9.578988|8.632890|17.735462|8.630712|28.473838|3.007681|2.561603|4.669179|3.974407|15.856545|8.628971|0.085625|0.085149|0.171843|0.293044|0.500000| |3.240047|2.952369|3.204961|4.045396|4.937077|4.147548|6.156222|6.141868|9.560315|8.637286|8.623630|17.752306|44.849384|4.100615|3.522538|6.727529|5.172668|9.063162|6.202869|0.080343|0.070617|0.172134|0.170465|0.212044|0.500000| |2.755176|2.583619|2.856171|3.586440|4.113585|3.409955|4.937325|4.770373|7.624187|8.647745|8.551723|17.724103|37.235720|3.504130|3.183706|6.334630|4.702134|8.570569|5.706877|0.068694|0.062716|0.214135|0.207266|0.170574|0.293214|0.500000| |3.729604|2.968087|2.763104|3.035056|3.877109|4.550697|9.116028|6.525123|6.079762|3.674737|3.045808|3.565340|56.272259|17.640163|8.709370|10.993741|12.807929|5.956133|5.211970|0.105738|0.073085|0.093496|0.073088|0.083356|0.111271|0.090336|0.500000| |3.748310|2.991100|2.790377|3.067715|3.910926|4.573731|9.073471|6.526520|6.109186|3.724643|2.953334|3.396021|56.264026|17.638066|8.707479|10.987246|12.811685|6.025588|5.263958|0.105867|0.073596|0.100460|0.072413|0.078488|0.099164|0.088171|0.302841|0.500000| 1313.298084 -6188.460018 2168.107676 -140.951988 -2848.006246 1533.339478 -1314.666768 2.001042 4071BFFFFFFFFFFC 4306CE985EB6747D 42942211FB552582 40FD89E000000001 3FF0000000000000 41DE3AB384FFFFFE