Version2.2 2021-02-10T01:47:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)c2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])F C10784864 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)c2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])F C01[X(C18H17F1N6O3S1)] 132 C1 473 Cc1ccc(cc1)c1nnc(n1N)S[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)C Cc1ccc(cc1)c1nnc(n1N)S[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)C C[C@H](Sc1nnc(n1N)c2ccc(C)cc2)C(=O)Nc3ccc(F)c(c3)[N+]([O-])=O InChIKey=PJXCQLNBBHIFHF-NSHDSACASA-N InChI=1S/C18H17FN6O3S/c1-10-3-5-12(6-4-10)16-22-23-18(24(16)20)29-11(2)17(26)21-13-7-8-14(19)15(9-13)25(27)28/h3-9,11H,20H2,1-2H3,(H,21,26)/t11-/m0/s1 InChI=1/C18H17FN6O3S/c1-10-3-5-12(6-4-10)16-22-23-18(24(16)20)29-11(2)17(26)21-13-7-8-14(19)15(9-13)25(27)28/h3-9,11H,20H2,1-2H3,(H,21,26)/t11-/m0/s1/f/h21H Cc1ccc(cc1)c2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])F C01[X(C18H17F1N6O3S1)] 132 C01 473 Cc1ccc(cc1)c1nnc(n1N)S[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)C C[C]1[CH][CH][C]([CH][CH]1)C1=[N][N][C](N1N)S[C@H](C(=O)N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])F)C C[C]1[CH][CH][C]([CH][CH]1)C2=N[N][C](S[C@@H](C)C(=O)N[C]3[CH][CH][C](F)[C]([CH]3)N([O])[O])N2N InChIKey=PJXCQLNBBHIFHF-NSHDSACASA-N InChI=1S/C18H17FN6O3S/c1-10-3-5-12(6-4-10)16-22-23-18(24(16)20)29-11(2)17(26)21-13-7-8-14(19)15(9-13)25(27)28/h3-9,11H,20H2,1-2H3,(H,21,26)/t11-/m0/s1 InChI=1/C18H17FN6O3S/c1-10-3-5-12(6-4-10)16-22-23-18(24(16)20)29-11(2)17(26)21-13-7-8-14(19)15(9-13)25(27)28/h3-9,11H,20H2,1-2H3,(H,21,26)/t11-/m0/s1/f/h21H 2819.5482229680 -1739.5971822 1-A 16014.9875 108 365 473 |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|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| -91.98218 -26.32824 -20.60008 -20.59592 -20.54396 -15.85518 -15.68184 -15.64039 -15.60404 -15.59604 -15.59378 -11.36772 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543.3596 560.5208 589.4574 609.8812 631.3068 656.8164 678.1525 693.7410 704.4175 735.3843 761.2429 776.1424 783.1928 793.7064 805.7041 818.8794 821.4509 862.8338 869.7279 871.8464 887.4987 923.7609 929.2575 954.7154 957.8765 1011.7368 1022.7924 1042.5026 1046.9523 1075.7069 1087.6883 1095.8336 1099.2671 1111.5311 1112.4898 1118.9835 1166.2389 1174.6942 1196.0339 1203.1503 1204.3356 1213.6912 1234.4390 1250.5609 1296.1051 1308.1168 1312.5418 1326.9715 1329.0641 1375.5406 1392.0550 1395.2677 1423.4155 1434.8315 1458.9731 1462.3570 1496.9924 1519.8980 1563.7803 1563.9869 1568.4918 1569.8357 1616.0922 1630.9425 1633.8438 1637.6787 1638.5908 1646.1468 1678.7354 1687.9280 1693.3981 1751.9443 1759.1983 1782.8567 1806.2022 1821.0722 1828.5275 1863.3520 1876.3393 1966.9523 3207.6267 3231.5786 3262.9907 3286.4787 3299.1676 3301.4079 3319.7440 3356.7432 3363.8204 3376.8537 3399.9947 3404.1403 3418.7170 3463.3266 3755.5436 3760.5549 3859.3958 7.4364 7.3406 1.0472 4.6859 5.8363 7.1115 8.1062 8.2283 5.2718 7.8328 4.4662 6.2172 6.0920 5.4885 5.8921 5.0531 6.1985 5.6630 5.1120 1.3333 2.1742 7.0178 5.1873 6.5099 1.4537 4.3413 4.2555 3.8970 4.9890 7.8720 6.6617 7.2860 4.7682 3.1886 4.2619 5.1995 5.2315 5.8299 5.0695 4.6589 5.0224 5.1413 5.9214 5.6130 6.5082 4.2916 3.2504 4.8849 2.5163 5.4207 3.3424 3.0465 5.6782 4.2990 5.0625 7.0722 9.3825 1.4707 1.4729 1.2710 3.6619 1.6121 2.4343 2.0080 2.0335 2.0246 1.6915 1.9615 1.3362 1.3780 2.9290 6.7526 1.5493 2.3949 1.8839 1.6212 2.8006 2.1070 6.0916 2.4268 2.4763 1.2050 2.4933 3.2188 1.8023 1.8019 3.0858 1.8061 3.7548 1.3306 1.2507 4.8672 1.6919 2.4073 2.9987 1.3294 1.2596 6.5805 1.0474 1.0434 1.0529 1.1147 13.6744 6.6984 3.1811 3.2279 6.0013 2.8100 6.5250 3.8034 3.7301 5.5055 1.1427 11.0530 7.4886 1.0378 1.0356 1.1019 1.1029 1.0916 1.1029 1.1013 1.0887 1.0911 1.0957 1.0952 1.0933 1.0935 1.0942 1.0478 1.0811 1.0995 0.0004 0.0011 0.0002 0.0028 0.0053 0.0102 0.0131 0.0214 0.0142 0.0275 0.0322 0.0548 0.0860 0.0849 0.1090 0.1278 0.1748 0.1723 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2.2386 9.9956 3.3449 4.5804 6.5499 0.6564 1.1590 1.8222 5.5192 7.0987 15.8999 17.1489 11.6255 14.6399 3.2941 4.5031 6.0637 6.2186 1.6093 38.7510 6.8247 27.7434 8.0344 25.0221 65.3079 19.7241 17.9414 7.7297 33.5994 32.4075 41.1595 55.6103 3.2364 9.9225 147.6131 14.7053 20.6545 16.0028 42.2655 23.8012 6.3279 0.1821 1.2098 1.6122 0.0677 4.2106 5.1593 2.4820 4.6463 11.2279 73.1548 27.0814 43.0080 9.7654 1.9982 66.8257 1.2988 84.1299 16.5918 9.6954 70.1260 57.6229 0.9249 5.4461 12.5890 62.7773 5.5281 68.1094 0.8108 1.3580 23.2463 5.3781 5.7519 9.2546 10.6610 266.1219 140.7269 48.2367 251.9280 13.5287 301.4861 9.6295 37.3371 300.3310 25.5487 53.4414 458.0637 337.3096 37.7678 24.9126 24.2031 22.7590 0.7065 21.8066 11.9206 18.3739 15.1283 22.8541 1.8601 2.9275 4.6418 2.7042 10.7777 313.8748 16.2313 1.0506 1.7311 0.4804 2.5248 4.9339 1.1465 3.2005 0.7877 2.2308 1.4009 0.9178 0.7996 3.3400 1.4702 0.4461 0.7540 0.9477 0.6906 3.3845 0.1874 1.0478 3.5359 1.4622 0.4483 2.1413 1.1369 0.3022 1.8260 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12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9886.4317 20068.8683 28951.4009 0.99917 -0.04042 -0.00418 0.04044 0.99918 0.00352 0.00404 -0.00368 0.99999 1 0.00876 0.00432 0.00299 0.18255 0.08993 0.06234 13.70 22.43 28.42 46.04 56.41 70.97 75.26 95.56 97.11 111.14 159.07 175.99 222.75 233.06 254.89 298.04 314.76 326.94 334.74 362.71 371.14 431.08 435.39 455.25 466.54 491.38 504.79 556.38 579.79 607.83 623.25 642.44 651.78 658.88 714.97 781.77 806.46 848.10 877.48 908.31 945.01 975.71 998.14 1013.50 1058.05 1095.26 1116.70 1126.84 1141.97 1159.23 1178.18 1181.88 1241.43 1251.34 1254.39 1276.91 1329.09 1336.99 1373.62 1378.17 1455.66 1471.57 1499.93 1506.33 1547.70 1564.94 1576.66 1581.60 1599.25 1600.62 1609.97 1677.96 1690.12 1720.83 1731.06 1732.77 1746.23 1776.08 1799.28 1864.81 1882.09 1888.45 1909.22 1912.23 1979.10 2002.86 2007.48 2047.98 2064.40 2099.14 2104.01 2153.84 2186.79 2249.93 2250.23 2256.71 2258.64 2325.20 2346.56 2350.74 2356.25 2357.57 2368.44 2415.33 2428.55 2436.42 2520.66 2531.09 2565.13 2598.72 2620.12 2630.84 2680.95 2699.63 2830.01 4615.06 4649.52 4694.72 4728.51 4746.77 4749.99 4776.37 4829.60 4839.79 4858.54 4891.83 4897.80 4918.77 4982.95 5403.39 5410.60 5552.81 0.373306 0.398549 0.399493 0.312338 -1739.223877 -1739.198633 -1739.197689 -1739.284844 2.923193D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE Cc1ccc(cc1)c2nnc(n2N)S[C@@H](C)C(=O)Nc3ccc(c(c3)[N+](=O)[O-])F C10784864 RHF 6-31G(d) (6D,10F) C1 416.106689 |X|Y|Z| 102.529553 71.359660 20.259047 52.922492 21 6 7 16 16 4 1 |36.858105| |12.613840|36.858105| |7.557848|13.675981|36.858105| |5.017089|7.885543|13.802704|36.858105| |4.415748|6.794047|7.921427|13.678732|36.858105| |5.007638|7.893567|6.904905|7.957270|13.727389|36.858105| |7.536920|13.727621|7.984784|6.893755|7.912140|13.749431|36.858105| |3.290894|4.452339|5.088095|7.710951|12.913765|7.600100|5.048307|36.858105| |2.887615|3.724370|4.369493|6.312077|7.765579|5.292099|3.981126|14.872450|53.358707| |2.425866|2.999350|3.376949|4.453281|5.319300|4.146265|3.234401|8.879559|18.957249|53.358707| |2.416142|2.986245|3.254624|4.195162|5.299107|4.353512|3.323435|8.812489|12.090892|20.201109|36.858105| |2.845143|3.656529|3.932137|5.224497|7.530194|6.056538|4.245940|13.856964|11.973772|12.008916|14.075849|53.358707| |2.815522|3.539709|3.614110|4.439066|6.071955|5.776166|4.226789|7.592328|7.374947|7.462534|7.900972|18.767303|53.358707| |2.022462|2.400722|2.543723|3.068700|3.650070|3.271844|2.653501|4.937140|6.702621|9.465752|10.851611|9.507101|8.435979|388.023441| |1.792151|2.088712|2.236869|2.660532|3.014567|2.685566|2.250159|3.927426|5.942187|8.639645|6.878771|6.357754|5.428473|73.662927|36.858105| |1.853642|2.172036|2.334866|2.798418|3.184930|2.813591|2.341975|4.214773|6.728570|10.193316|7.103676|6.497680|5.276482|56.755013|17.632457|0.500000| |1.602072|1.833833|1.926708|2.226954|2.503755|2.314410|1.981165|3.090349|4.495902|5.852443|4.696561|4.929232|4.522452|49.617588|12.473032|0.245544|36.858105| |1.719397|1.987152|2.164792|2.564869|2.789976|2.442680|2.088846|3.534073|5.435925|7.479208|5.477686|5.438566|4.706437|48.761877|12.438418|0.245506|7.561105|36.858105| |1.576570|1.796922|1.941592|2.253695|2.420399|2.159657|1.879743|2.950667|4.386456|5.607242|4.232984|4.524426|4.115823|38.688280|7.986227|0.165925|6.867421|15.899329|73.516695| |1.826959|2.125973|2.370706|2.856362|3.032223|2.570300|2.198603|3.876423|6.329373|8.713428|5.586089|5.609720|4.642072|39.853380|7.863293|0.208066|5.148464|14.041088|14.952030|53.358707| |1.765507|2.029618|2.289612|2.716610|2.767494|2.344812|2.053196|3.366098|5.371566|6.538854|4.252888|4.691550|4.013123|29.495461|5.038248|0.134283|3.838781|7.707853|11.704745|18.454643|36.858105| |1.576913|1.781468|1.981633|2.287572|2.318304|2.017025|1.797688|2.723481|4.176180|4.899276|3.352945|3.838618|3.425157|24.691343|4.197520|0.108622|3.511167|6.276405|11.695950|10.507175|13.665842|36.858105| |1.516534|1.693572|1.890172|2.146672|2.126921|1.859732|1.685409|2.423143|3.662724|4.092202|2.806721|3.347435|3.032834|20.133604|3.230909|0.085422|2.800481|4.329092|8.043275|6.978493|7.920073|13.791975|36.858105| |1.604622|1.790589|2.028752|2.301126|2.224009|1.922800|1.755364|2.494927|3.788048|4.080907|2.747646|3.352640|3.015873|18.814584|2.908054|0.078800|2.489122|3.693827|6.493877|6.186393|6.833111|7.937816|13.817799|36.858105| |1.803104|2.041179|2.360815|2.736373|2.608142|2.197986|1.988855|2.957240|4.607545|4.888649|3.178491|3.872619|3.390670|20.683903|3.147561|0.087100|2.597666|3.931492|6.499052|7.075867|7.923632|6.899159|7.996492|13.770108|36.858105| |1.911145|2.206114|2.553869|3.058334|2.997596|2.478421|2.186233|3.574347|5.804701|6.507748|4.064122|4.715618|3.981429|25.798481|4.024822|0.112236|3.135756|5.225843|8.031003|10.879769|13.761104|7.961200|6.909089|7.928880|13.754112|36.858105| |1.916405|2.155994|2.541568|2.906218|2.659491|2.229675|2.052207|2.902880|4.475127|4.461792|2.891691|3.670221|3.226540|18.226328|2.674495|0.075258|2.241492|3.139527|5.166970|5.389698|5.129458|4.519938|5.106613|7.682031|13.100317|7.836406|53.358707| |2.177029|2.484115|3.015026|3.509968|3.106025|2.538436|2.331820|3.349162|5.167667|4.922072|3.155993|4.101131|3.558504|19.091175|2.711337|0.076952|2.244627|3.086852|4.973227|5.283540|4.685615|3.921591|4.120152|5.447114|8.411790|7.073901|21.674520|73.516695| |1.772523|1.957925|2.278733|2.533371|2.315838|1.983536|1.854504|2.475949|3.756369|3.729861|2.453336|3.145707|2.813440|15.771615|2.325802|0.065458|2.000302|2.693716|4.528944|4.451637|4.105065|3.882998|4.593025|6.830024|8.389451|5.499679|21.791250|16.007237|73.516695| |1.513281|1.665033|1.877269|2.085288|1.993162|1.745889|1.618504|2.180395|3.250081|3.417248|2.331667|2.914963|2.667294|16.003903|2.424292|0.065893|2.132120|2.955002|5.272398|4.708229|4.642623|5.312747|8.223644|14.473997|8.057833|5.265379|9.081276|8.504129|12.860256|97.533100| |17.543713|8.852959|6.633821|4.573805|3.965749|4.322633|5.939307|3.047118|3.654020|3.119334|2.298713|3.661122|3.678240|13.870302|1.725678|0.049132|1.545636|1.672696|2.745781|2.417138|1.733190|1.558004|1.508662|1.601439|1.792062|1.880549|2.604352|3.863463|3.156980|3.418876|0.500000| |17.584086|8.835681|5.572000|4.168818|3.950728|4.740473|7.226326|3.034147|3.616666|3.093875|2.290585|3.664222|3.694119|13.846930|1.721838|0.049405|1.555814|1.637530|2.679294|2.342009|1.651769|1.483985|1.422725|1.492580|1.662256|1.765697|2.378103|3.483918|2.883447|3.168778|0.301739|0.500000| |17.556863|8.850613|6.814340|4.627514|3.959550|4.272046|5.817699|3.046019|3.759692|3.155995|2.267091|3.551803|3.441986|13.522332|1.716804|0.049625|1.536870|1.655483|2.699149|2.409301|1.720266|1.539063|1.487392|1.581595|1.778859|1.872808|2.597504|3.852081|3.161555|3.370324|0.302286|0.301651|0.500000| |7.017265|8.902513|17.705645|8.968706|5.645483|4.967680|5.663084|4.146834|5.144088|4.098682|2.865694|4.525036|4.180521|16.336620|2.064192|0.059676|1.788675|2.032105|3.267693|3.049591|2.208051|1.928297|1.866324|2.028307|2.359841|2.495693|3.541916|5.528746|4.196556|4.272856|0.186144|0.140673|0.196056|0.500000| |4.093340|5.623232|8.926789|17.739423|8.919956|5.658757|4.964519|7.168711|9.249384|6.473653|4.260496|6.746385|5.549838|22.085277|2.765144|0.080937|2.280067|2.737870|4.251721|4.279174|3.051890|2.527625|2.383920|2.603379|3.184569|3.568334|4.709640|7.749436|5.248059|5.267881|0.107509|0.095950|0.109217|0.216239|0.500000| |4.094126|5.640248|4.969026|5.643667|8.885661|17.711892|8.958991|6.957814|6.737688|5.629611|4.541320|8.685880|8.813751|24.858270|2.806069|0.081557|2.448943|2.483063|3.904708|3.476052|2.288731|1.979878|1.808793|1.844314|2.084046|2.364595|2.828472|4.133171|3.297993|3.758966|0.100250|0.113183|0.099063|0.107783|0.124093|0.500000| |6.974652|8.916299|5.660574|4.962511|5.643499|8.947737|17.712063|4.111464|4.562471|3.861888|2.952091|5.004347|5.172208|17.400937|2.083844|0.059987|1.869083|1.923815|3.106469|2.718376|1.863698|1.651596|1.550839|1.604121|1.794613|1.960291|2.505448|3.665013|2.985106|3.346049|0.154197|0.221314|0.149732|0.124216|0.107716|0.217526|0.500000| |2.917648|3.659336|3.567087|4.221332|5.900267|6.400557|4.607746|6.646094|6.551273|6.406907|6.241422|13.182721|25.962749|36.673979|3.551888|0.097881|3.076251|3.039059|4.780056|4.059806|2.596268|2.248003|2.008283|1.998723|2.229399|2.579341|2.916802|4.183982|3.364983|4.019031|0.076732|0.079740|0.072216|0.083360|0.104220|0.225620|0.118653|0.500000| |3.006925|3.797404|3.906566|4.752148|6.206383|5.826487|4.434777|6.893108|6.730077|6.498114|6.242722|13.217332|25.918618|35.948284|3.489597|0.093648|2.935474|3.184009|5.042025|4.359064|2.868133|2.466907|2.220577|2.234905|2.517370|2.905492|3.304725|4.809623|3.761436|4.480666|0.081658|0.079621|0.073976|0.092131|0.120443|0.167372|0.109161|0.323276|0.500000| |1.503659|1.706860|1.798604|2.062108|2.277350|2.103298|1.824661|2.760530|4.088768|5.187696|3.925353|4.233036|3.860053|36.575844|8.868765|0.210464|17.584173|6.983178|11.971728|6.765924|3.811849|3.592321|2.859511|2.507964|2.579438|3.078240|3.011798|3.884018|3.543702|4.841136|0.040313|0.040529|0.040355|0.046794|0.059065|0.061212|0.047890|0.073629|0.070912|0.500000| |1.618859|1.852699|1.922290|2.209508|2.520432|2.374870|2.026624|3.088514|4.415963|5.608334|4.575427|4.951001|4.600942|46.448988|8.837602|0.215155|17.593607|5.505317|8.821648|5.738230|3.253556|2.961348|2.438294|2.215431|2.329424|2.773707|2.798976|3.700050|3.282408|4.331491|0.043145|0.043974|0.043070|0.049261|0.061933|0.071007|0.053533|0.089286|0.081511|0.300403|0.500000| |1.546503|1.759473|1.841887|2.111041|2.358162|2.196189|1.896420|2.859030|4.054596|5.119432|4.228407|4.611037|4.405211|46.482059|8.785174|0.173093|17.611623|6.829022|12.787704|6.304431|3.640113|3.453125|2.779848|2.444712|2.508059|2.971331|2.940804|3.830231|3.442047|4.745738|0.041734|0.041778|0.041059|0.047652|0.059915|0.064445|0.049908|0.082781|0.080590|0.302776|0.299800|0.500000| |1.985695|2.345545|2.640724|3.260974|3.503945|2.897620|2.435369|4.680795|8.220246|12.487287|6.882352|6.577990|5.127836|42.168765|7.718614|0.235593|4.867017|9.493130|10.886941|25.897137|9.305085|5.733856|4.282472|4.070358|4.910289|7.617869|5.415082|7.247039|5.781708|7.168347|0.053170|0.051747|0.053463|0.068627|0.100492|0.079619|0.060813|0.091260|0.096963|0.127467|0.116539|0.117994|0.500000| 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