Version2.1 2021-01-09T06:10:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 07-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2=[NH+][C@H]([NH+]=c2c1)CNS(=O)(=O)c3cc(sc3C)[C@@H]4NC(=NO4)c5ccc(cc5)F C64746040 RHF 6-31G(d) (6D,7F) Cc1ccc2=[NH+][C@H]([NH+]=c2c1)CNS(=O)(=O)c3cc(sc3C)[C@@H]4NC(=NO4)c5ccc(cc5)F C01[X(C22H22F1N5O3S2)] 159 C1 547 Fc1ccc(cc1)C1=NO[C@@H](N1)c1sc(c(c1)S(=O)(=O)NC[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)C)C Fc1ccc(cc1)C1=NO[C@@H](N1)c1sc(c(c1)S(=O)(=O)NC[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)C)C CC1=CC2=[NH+][C@H](CN[S](=O)(=O)c3cc(sc3C)[C@@H]4NC(=NO4)c5ccc(F)cc5)[NH+]=C2C=C1 InChIKey=LICHOZLDEIUMBV-IFMALSPDSA-P InChI=1S/C22H20FN5O3S2/c1-12-3-8-16-17(9-12)26-20(25-16)11-24-33(29,30)19-10-18(32-13(19)2)22-27-21(28-31-22)14-4-6-15(23)7-5-14/h3-10,20,22,24H,11H2,1-2H3,(H,27,28)/p+2/t20-,22-/m1/s1 InChI=1/C22H20FN5O3S2/c1-12-3-8-16-17(9-12)26-20(25-16)11-24-33(29,30)19-10-18(32-13(19)2)22-27-21(28-31-22)14-4-6-15(23)7-5-14/h3-10,20,22,24H,11H2,1-2H3,(H,27,28)/p+2/t20-,22-/m1/s1/fC22H22FN5O3S2/h25-27H/q+2 Cc1ccc2=[NH+][C@H]([NH+]=c2c1)CNS(=O)(=O)c3cc(sc3C)[C@@H]4NC(=NO4)c5ccc(cc5)F C01[X(C22H22F1N5O3S2)] 159 C01 547 Fc1ccc(cc1)C1=NO[C@@H](N1)c1sc(c(c1)S(=O)(=O)NC[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)C)C F[C]1[CH][CH][C]([CH][CH]1)C1=NO[C@@H](N1)C1=[CH][C]([C](S1)C)[S@@]([O])(=O)NC[C@H]1[NH][C]2[CH]=C(C=[CH][C]2[NH]1)C C[C]1SC(=C[C]1[S]([O])(=O)NC[C@@H]2N[C]3C=CC(=C[C]3N2)C)[C@@H]4NC(=NO4)[C]5[CH][CH][C](F)[CH][CH]5 InChIKey=DCJJEAITWFNIOL-IFMALSPDSA-N InChI=1S/C22H22FN5O3S2/c1-12-3-8-16-17(9-12)26-20(25-16)11-24-33(29,30)19-10-18(32-13(19)2)22-27-21(28-31-22)14-4-6-15(23)7-5-14/h3-10,20,22,25-26H,11H2,1-2H3,(H,27,28)(H,24,29,30)/t20-,22-/m1/s1 InChI=1/C22H22FN5O3S2/c1-12-3-8-16-17(9-12)26-20(25-16)11-24-33(29,30)19-10-18(32-13(19)2)22-27-21(28-31-22)14-4-6-15(23)7-5-14/h3-10,20,22,25-26H,11H2,1-2H3,(H,27,28)(H,24,29,30)/t20-,22-/m1/s1/f/h24,27H 3688.1625661824 -2236.4828728 1-A 23571.0875 126 421 547 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.43118 -92.15662 -26.42883 -20.78084 -20.77046 -20.75082 -15.98736 -15.96612 -15.84218 -15.75191 -15.73732 -11.68146 -11.66749 -11.64525 -11.58504 -11.58366 -11.56023 -11.55722 -11.53836 -11.49190 -11.48670 -11.47524 -11.46057 -11.45559 -11.45430 -11.43993 -11.42460 -11.40767 -11.38281 -11.38116 -11.37806 -11.36214 -11.36147 -9.40267 -9.16657 -7.08909 -7.08875 -7.08723 -6.84889 -6.84779 -6.84634 -1.74982 -1.72414 -1.70029 -1.62031 -1.58962 -1.57515 -1.49267 -1.46986 -1.39756 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17.9086 26.8080 13.7966 21.4249 60.1970 13.2840 32.2912 80.1026 30.2812 8.7375 6.7919 12.6928 21.5065 234.8730 1.8064 73.8132 29.7580 86.1627 176.1256 21.1507 15.1063 56.0160 45.6612 25.7931 1.1525 28.7027 0.8278 2.1494 27.1655 3.5189 7.2248 34.6122 4.2041 5.2213 40.8721 47.3400 24.4864 2.0257 50.2040 346.3720 24.7775 4.0641 149.8302 27.2082 19.7504 4.3149 34.8619 18.0115 15.3577 120.6895 2.0904 69.1730 12.9969 19.3810 50.9050 56.2351 29.3533 19.2991 93.1114 216.4004 31.9940 37.2409 25.4039 66.8372 7.9782 3.5045 73.6611 163.8406 20.3906 148.1782 18.6766 85.9493 7.3602 72.8927 50.2880 80.3733 249.8730 5.2491 33.6509 10.8357 212.1066 596.5170 30.7195 91.3595 14.9252 6.3539 0.0798 7.7140 8.1629 17.2064 6.3863 4.0146 0.8027 5.0670 3.9012 3.9792 0.9195 1.1788 1.0005 18.9416 16.4334 0.5299 628.0926 267.7363 53.1530 63.8383 3.1382 2.8967 4.0089 1.3079 1.2531 6.6779 3.5059 2.9929 1.0014 0.5148 0.4001 0.6106 2.4807 1.9335 0.6053 0.2832 1.3469 1.9610 0.6270 1.0347 3.5668 3.7134 1.0475 0.3460 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0.6599 0.6923 0.5824 0.5973 0.3904 0.6460 0.3066 0.7347 0.8511 0.5868 0.6957 0.4618 0.4622 0.4469 0.2427 0.0386 0.8475 0.3809 0.3564 0.3869 0.8352 0.8499 0.7877 0.8567 0.8369 0.6428 0.8145 0.3701 0.2873 0.4455 0.3341 0.3478 0.6713 0.6707 0.4979 0.3226 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 6 7 1 6 1 7 1 6 6 6 7 16 8 8 6 6 6 16 6 6 6 1 7 6 7 8 6 6 6 6 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 1.00783 14.00307 1.00783 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 1.00783 14.00307 12.00000 14.00307 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 8065.6657 38485.6655 42096.3451 0.99998 0.00481 -0.00383 -0.00474 0.99980 0.01957 0.00392 -0.01955 0.99980 1 0.01074 0.00225 0.00206 0.22376 0.04689 0.04287 9.40 14.09 26.24 36.39 51.51 62.68 66.83 92.70 123.03 150.63 165.91 175.13 186.40 198.77 215.17 243.16 272.44 291.79 306.81 344.82 381.08 407.94 425.42 440.06 455.73 474.57 492.05 527.41 539.08 555.97 586.75 613.34 634.21 645.03 670.69 685.68 719.43 721.27 730.53 752.59 789.37 813.26 818.10 825.61 853.40 866.29 917.25 932.76 959.78 995.39 1005.72 1010.39 1061.03 1088.81 1095.12 1132.50 1145.20 1176.86 1179.58 1206.35 1213.42 1221.98 1241.93 1300.90 1316.81 1334.93 1343.41 1352.08 1364.54 1370.13 1385.31 1388.08 1403.70 1437.13 1489.60 1501.09 1503.75 1571.29 1578.86 1598.73 1599.86 1609.03 1617.81 1633.86 1645.32 1653.08 1668.22 1680.69 1708.79 1711.98 1722.98 1750.57 1782.12 1786.46 1808.31 1825.39 1845.57 1858.77 1872.69 1889.10 1890.14 1998.24 2024.11 2034.69 2062.97 2073.86 2075.30 2096.60 2100.75 2103.29 2137.55 2143.13 2149.77 2198.63 2221.45 2233.07 2248.76 2251.64 2258.82 2293.90 2298.00 2301.44 2309.71 2332.70 2334.21 2339.22 2366.46 2378.59 2448.86 2515.67 2524.60 2549.89 2560.60 2610.33 2613.46 2661.65 2719.70 4611.19 4661.16 4700.72 4707.29 4731.21 4740.66 4764.98 4783.36 4793.47 4804.96 4882.12 4890.90 4891.88 4909.25 4912.77 4917.00 4920.00 4952.25 5232.46 5425.29 5435.23 5469.51 0.458480 0.486162 0.487106 0.394469 -2236.024393 -2235.996711 -2235.995766 -2236.088403 3.107060D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE Cc1ccc2=[NH+][C@H]([NH+]=c2c1)CNS(=O)(=O)c3cc(sc3C)[C@@H]4NC(=NO4)c5ccc(cc5)F C64746040 RHF 6-31G(d) (6D,10F) C1 487.114812 |X|Y|Z| 137.869940 56.610238 36.844402 66.005282 28 6 7 8 16 20 5 1 2 |36.858105| |12.735223|36.858105| |7.494806|12.719233|36.858105| |4.999023|7.566957|14.203623|36.858105| |4.435282|6.785297|8.145645|13.354400|36.858105| |3.433541|4.699459|5.309771|7.676035|14.864428|53.358707| |3.024382|3.949533|4.644290|6.739100|9.396299|25.789277|0.500000| |3.154251|4.152918|4.176162|5.145943|8.308384|17.730597|0.243458|36.858105| |2.827384|3.594477|3.621700|4.366502|6.325436|12.400004|0.207923|17.584332|0.500000| |3.850982|5.288803|4.751716|5.344977|8.555354|11.649256|0.165489|13.133762|0.252503|53.358707| |3.607173|4.647541|3.995148|4.247155|5.952728|8.129261|0.128067|8.875236|0.201526|25.585425|0.500000| |5.052726|8.074794|6.899556|7.511241|12.758986|11.632377|0.164922|8.328421|0.175057|20.251513|0.261442|36.858105| |7.622796|14.120713|7.686839|6.438635|7.500485|7.274289|0.117761|5.170486|0.120882|10.507509|0.188574|13.420759|36.858105| |2.740910|3.429447|3.428731|4.052991|5.618769|10.292108|0.180700|12.271973|0.241451|10.429770|0.192487|5.668497|4.114105|36.858105| |2.971997|3.711005|3.661322|4.199173|5.545043|8.694988|0.152371|7.750130|0.155794|9.185499|0.175698|5.738589|4.407751|13.230709|53.358707| |2.989593|3.564395|3.269081|3.457800|4.269422|5.996007|0.105865|5.328229|0.118959|7.825349|0.175741|4.998545|4.339609|7.020293|15.398225|388.023441| |3.340352|3.900465|3.529765|3.584778|4.159614|5.433142|0.097083|4.334091|0.098109|6.597135|0.140472|4.790815|4.545280|5.046246|10.522040|95.246918|73.516695| |3.090134|3.701713|3.253925|3.393973|4.314523|6.020322|0.103187|5.859004|0.134883|9.796660|0.268957|5.587998|4.820504|6.793787|10.647605|93.793782|13.628687|73.516695| |2.363202|2.693981|2.536373|2.680705|3.157827|4.567497|0.085418|3.966558|0.096037|5.387454|0.120098|3.476113|3.118341|5.374356|9.386905|78.253900|12.953399|13.055305|36.858105| |2.109061|2.392028|2.265276|2.412506|2.854002|4.239023|0.080352|3.802399|0.096816|5.003930|0.113171|3.122645|2.771439|5.154072|7.490489|49.172926|8.622900|11.149416|13.233106|36.858105| |1.855462|2.064012|1.975450|2.091429|2.404737|3.543559|0.068725|3.044991|0.079302|3.982982|0.087987|2.569827|2.330912|3.920751|5.640422|34.508498|6.890375|7.801533|8.266824|14.221216|36.858105| |1.829398|2.006661|1.930399|2.021789|2.265107|3.262645|0.063719|2.679043|0.068548|3.555427|0.076952|2.388266|2.216873|3.353572|5.177675|32.148629|7.135976|6.717094|7.565868|7.489900|10.991639|388.023441| |2.176658|2.420177|2.305440|2.408217|2.727541|3.874971|0.074169|3.182399|0.078344|4.313174|0.093469|2.918061|2.703885|4.066927|6.986032|49.233720|11.079981|8.855832|13.956007|8.071137|7.592759|78.896718|36.858105| |2.238815|2.445433|2.339803|2.403228|2.633744|3.631792|0.069896|2.846684|0.069702|3.923994|0.083171|2.779080|2.654876|3.448340|6.047196|40.236212|11.341996|7.334243|7.276923|4.966071|4.791449|48.572932|12.639127|36.858105| 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|1.582795|1.767335|1.736676|1.878184|2.154426|3.293635|0.066188|2.821967|0.078755|3.470563|0.074244|2.217063|1.968935|3.492542|4.361786|22.515407|4.651716|5.535881|3.927187|5.335357|6.105687|29.973865|3.551976|2.804508|8.446975|0.170201|11.592556|15.096188|53.358707| |1.662285|1.849990|1.785033|1.907178|2.200885|3.313179|0.065156|2.894447|0.079982|3.681969|0.081020|2.329436|2.088106|3.566436|4.544395|25.012032|5.065718|6.328356|4.536251|6.837710|8.057676|33.924348|3.973885|3.029694|13.639173|0.260436|11.515776|8.882534|18.500157|73.516695| |1.391855|1.534875|1.534173|1.656316|1.843649|2.784082|0.057252|2.258630|0.062343|2.782898|0.058067|1.846105|1.665274|2.713419|3.540700|17.921078|3.926578|4.228749|3.058238|3.629108|4.292416|26.376392|3.027112|2.547615|5.228418|0.118978|10.336001|12.962449|10.725882|9.477297|36.858105| 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|17.531623|8.963759|6.814122|4.675359|4.033577|4.341430|0.079534|2.903679|0.071899|4.660578|0.089448|4.360732|5.950337|2.605137|3.933307|20.745307|5.986674|5.174140|2.333476|2.057404|1.826037|13.025091|2.189458|2.302071|1.614342|0.043358|2.031154|1.473185|2.098223|2.868680|1.372881|1.309013|1.226081|1.201191|1.247222|1.335120|2.538206|0.302091|0.300157|0.500000| |7.163776|8.678691|17.717802|9.130207|5.721732|5.729040|0.107804|3.404590|0.084330|5.099953|0.090722|4.969954|5.591500|2.904725|4.220839|20.046959|5.468779|4.935015|2.262378|2.030134|1.798745|12.639386|2.097250|2.157215|1.603000|0.042386|2.042114|1.513429|2.166746|2.896556|1.428273|1.378751|1.299237|1.267515|1.302919|1.383555|2.688124|0.199825|0.142236|0.198948|0.500000| |4.080283|5.436452|8.953607|17.752724|8.708585|9.075770|0.187680|4.471750|0.109401|5.875083|0.098362|5.412910|4.725008|3.683691|5.117814|21.757637|5.607213|5.246884|2.465478|2.240725|1.972214|13.638909|2.249951|2.255305|1.758604|0.045673|2.259015|1.709081|2.463806|3.225022|1.625523|1.581984|1.491601|1.446522|1.476306|1.564372|3.060924|0.109719|0.094794|0.109933|0.215928|0.500000| |6.886247|8.935606|5.481330|4.725369|5.424077|5.899089|0.098526|4.523379|0.109352|9.204662|0.191137|8.789515|17.756058|3.783231|5.510152|30.755226|8.011013|9.042215|3.147958|2.814358|2.364241|15.919561|2.721448|2.655988|2.066026|0.055443|2.500416|1.818815|2.671661|3.758370|1.644370|1.564182|1.431232|1.376140|1.425896|1.557847|2.860427|0.150268|0.215855|0.150564|0.122593|0.103667|0.500000| 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|2.759483|3.369013|3.441470|3.969416|4.895126|7.618733|0.144575|5.976174|0.129140|6.965034|0.132335|4.695091|3.793969|9.152133|25.893002|59.835862|12.422471|10.192079|6.465149|5.079388|4.067464|27.985842|5.322459|4.783524|3.201582|0.078319|3.997875|2.980827|4.302660|5.694118|2.687631|2.452402|2.199371|2.137625|2.278787|2.565016|4.312679|0.068318|0.073489|0.076107|0.082936|0.102520|0.096391|0.187598|0.234069|0.500000| |2.133597|2.440490|2.300819|2.464250|2.969563|4.478752|0.084143|4.207579|0.109965|5.499185|0.127515|3.296205|2.873905|5.662121|7.373431|45.218821|7.802006|12.056158|8.528773|17.793185|8.980105|37.857826|5.652338|3.969080|6.727944|0.157298|6.457812|4.617879|7.634841|13.302043|3.505351|3.088021|2.553329|2.371624|2.532213|3.053508|4.603850|0.053997|0.060293|0.057042|0.056891|0.063269|0.081398|0.211114|0.136536|0.131936|0.500000| |2.004822|2.158863|2.083894|2.136462|2.306937|3.190138|0.062247|2.476327|0.061749|3.381135|0.071342|2.403323|2.310636|2.950562|4.923458|30.688442|8.344657|6.007375|5.521777|4.264565|4.437211|48.877669|8.913398|17.618984|3.396153|0.089025|4.413005|2.830010|3.659835|5.103403|2.548256|2.179122|1.982960|2.038771|2.322070|2.654651|4.128793|0.050117|0.055952|0.057441|0.054046|0.056379|0.064253|0.080874|0.078211|0.108646|0.096215|0.500000| |2.359181|2.606700|2.542932|2.637203|2.867069|3.945941|0.076428|3.012108|0.072697|4.092281|0.084580|2.949934|2.791108|3.656826|6.671689|40.674382|12.197113|7.167598|6.404305|4.454639|4.168652|38.472324|8.851423|17.601918|3.155286|0.080635|4.036696|2.728952|3.645573|5.005834|2.471215|2.159382|1.967100|1.996268|2.226185|2.516614|4.056933|0.058163|0.064828|0.068012|0.065119|0.069128|0.075870|0.095687|0.095868|0.155598|0.102480|0.301728|0.500000| |2.385792|2.567421|2.401485|2.413630|2.627412|3.539642|0.067254|2.771901|0.067823|3.954421|0.084829|2.839879|2.792290|3.242613|5.647880|39.907584|12.385925|7.540737|6.409633|4.480091|4.200920|38.852922|8.905845|17.612175|3.182701|0.084859|3.914129|2.567852|3.462090|4.960619|2.275274|1.993221|1.804793|1.817082|2.015602|2.288546|3.697253|0.058403|0.067463|0.068444|0.061562|0.062196|0.078941|0.088508|0.082264|0.118688|0.103188|0.301218|0.302546|0.500000| |1.412561|1.536581|1.498518|1.581889|1.758717|2.583745|0.051710|2.123648|0.057714|2.740967|0.058837|1.821319|1.681351|2.527868|3.440389|18.993385|4.181375|4.521496|3.459865|4.257173|5.873741|35.698831|3.558891|2.900819|9.138185|0.230757|25.880279|9.406763|8.843535|11.670645|6.767957|4.774738|3.779207|3.689193|4.371722|6.179865|6.690512|0.036684|0.039620|0.038758|0.038739|0.042423|0.047105|0.077047|0.070698|0.070920|0.108826|0.082242|0.073778|0.072845|0.500000| 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