Version2.4 2021-05-22T02:52:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(n(n1)CC(=O)Nc2cc(ccc2[N-]S(=O)(=O)c3ccccc3F)Cl)C C59849741 RHF 6-31G(d) (6D,7F) Cc1cc(n(n1)CC(=O)Nc2cc(ccc2[N-]S(=O)(=O)c3ccccc3F)Cl)C C01[X(C19H17Cl1F1N4O3S1)] 132 C1 477 O=C(Cn1nc(cc1C)C)Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1F O=C(Cn1nc(cc1C)C)Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1F Cc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2[N-][S](=O)(=O)c3ccccc3F)n1 InChIKey=ODNTUGJOYMYJSW-UHFFFAOYSA-N InChI=1S/C19H17ClFN4O3S/c1-12-9-13(2)25(23-12)11-19(26)22-17-10-14(20)7-8-16(17)24-29(27,28)18-6-4-3-5-15(18)21/h3-10H,11H2,1-2H3,(H,22,26)/q-1 InChI=1/C19H17ClFN4O3S/c1-12-9-13(2)25(23-12)11-19(26)22-17-10-14(20)7-8-16(17)24-29(27,28)18-6-4-3-5-15(18)21/h3-10H,11H2,1-2H3,(H,22,26)/q-1/f/h22H Cc1cc(n(n1)CC(=O)Nc2cc(ccc2[N-]S(=O)(=O)c3ccccc3F)Cl)C C01[X(C19H17Cl1F1N4O3S1)] 132 C01 477 O=C(Cn1nc(cc1C)C)Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccccc1F O=C(N[C]1[CH][C]([CH][CH][C]1[N][S@@]([O])(=O)[C]1[CH][CH][CH][CH][C]1F)Cl)C[N]1[N][C]([CH][C]1C)C C[C]1[CH][C](C)N(CC(=O)N[C]2[CH][C](Cl)[CH][CH][C]2[N][S]([O])(=O)[C]3[CH][CH][CH][CH][C]3F)[N]1 InChIKey=BXNUKCFOCRCBHN-UHFFFAOYSA-N InChI=1S/C19H17ClFN4O3S/c1-12-9-13(2)25(23-12)11-19(26)22-17-10-14(20)7-8-16(17)24-29(27,28)18-6-4-3-5-15(18)21/h3-10H,11H2,1-2H3,(H,22,26) InChI=1/C19H17ClFN4O3S/c1-12-9-13(2)25(23-12)11-19(26)22-17-10-14(20)7-8-16(17)24-29(27,28)18-6-4-3-5-15(18)21/h3-10H,11H2,1-2H3,(H,22,26)/f/h22H 3051.9861474841 -2128.1782399 1-A 15955.2339 113 364 477 |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| -104.71626 -92.05747 -26.22401 -20.43479 -20.39777 -20.39280 -15.54977 -15.48946 -15.48869 -15.39126 -11.25868 -11.24439 -11.19458 -11.19310 -11.17322 -11.17026 -11.16673 -11.16201 -11.16090 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1.7655 0.3903 4.8577 17.3489 5.8018 8.2461 25.2683 5.9521 27.1143 29.1209 8.6099 4.0889 13.9854 21.8994 6.0062 47.8246 18.5610 47.1719 1.8567 72.5786 0.1851 10.8199 64.3610 126.8271 23.5810 32.8521 11.9231 44.7997 36.5500 29.0498 43.1811 32.9289 51.4470 4.6229 78.7817 22.9185 48.6546 92.5460 48.4801 63.2928 13.0500 3.7947 1.4112 0.9181 1.5222 7.8654 0.4111 6.6776 206.0663 17.5787 32.4470 53.3368 254.3624 61.0682 60.5293 57.6469 2.5453 22.6920 16.6257 89.3583 100.5535 107.2527 266.3809 107.1946 85.2048 641.0434 29.8310 85.0713 71.7717 33.5696 140.4820 43.1830 64.4004 7.0514 40.6028 5.5447 56.5349 4.5245 383.4412 2.3447 94.5145 51.5124 482.1497 325.4824 31.6351 42.9696 107.9037 32.8360 282.6554 59.6436 27.9750 27.7692 39.4324 28.3726 19.5235 12.5360 4.6655 7.8708 45.9078 16.6038 18.2115 2.7995 4.0000 9.9991 1.4383 213.2550 1.1581 0.6696 1.9443 3.6358 2.6326 2.1544 3.1202 2.6255 1.2412 1.5352 1.3707 0.1166 0.9463 0.7092 3.4121 2.4567 3.0660 1.4168 0.9781 1.5341 1.6015 1.0117 2.7090 2.2180 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12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 34.96885 12.00000 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 12595.1217 17907.2853 28020.0615 0.99974 -0.02229 -0.00429 0.02228 0.99975 -0.00295 0.00435 0.00285 0.99999 1 0.00688 0.00484 0.00309 0.14329 0.10078 0.06441 17.09 22.91 33.59 38.21 43.15 82.87 87.72 100.43 119.86 148.54 152.54 181.32 195.60 222.64 229.71 292.26 298.08 308.39 366.11 368.74 385.72 416.83 430.90 449.20 465.73 478.76 499.41 554.17 578.26 611.06 692.42 722.97 726.39 740.83 768.56 819.49 837.81 859.38 876.49 886.95 910.37 919.25 940.72 971.89 1022.20 1036.64 1078.63 1081.15 1128.98 1144.81 1161.89 1183.70 1202.74 1229.91 1233.78 1249.70 1292.00 1308.92 1347.40 1406.45 1419.18 1477.96 1515.58 1533.25 1534.36 1540.92 1544.25 1557.88 1583.56 1604.67 1632.16 1648.65 1684.30 1691.34 1702.76 1727.91 1745.57 1753.71 1772.88 1794.11 1804.67 1810.52 1847.50 1888.58 1907.63 1938.32 1943.92 1975.32 1985.90 2025.34 2043.88 2100.45 2123.32 2199.64 2229.27 2245.45 2254.17 2278.77 2304.45 2320.10 2321.65 2344.60 2346.84 2351.33 2356.60 2385.27 2387.32 2436.12 2482.30 2547.11 2554.52 2570.02 2576.80 2602.39 2786.90 4603.97 4613.55 4659.20 4670.59 4709.66 4743.35 4760.40 4782.46 4826.81 4855.60 4862.34 4880.15 4911.21 4925.82 4927.64 4971.46 5442.66 0.367114 0.392314 0.393259 0.306545 -2127.811126 -2127.785925 -2127.784981 -2127.871695 2.908402D-04 MUNgauss RevisionA2.1 retrievium 22-May-2021 DUDE Cc1cc(n(n1)CC(=O)Nc2cc(ccc2[N-]S(=O)(=O)c3ccccc3F)Cl)C C59849741 RHF 6-31G(d) (6D,10F) C1 435.069393 |X|Y|Z| 95.323804 77.569443 29.181163 59.978860 22 6 7 16 17 4 1 |36.858105| |12.710248|36.858105| |7.266346|13.466499|36.858105| |5.187256|8.643495|13.947352|36.858105| |5.370143|9.032971|8.779470|14.169278|53.358707| |7.815394|14.656764|8.524680|8.550411|19.323741|53.358707| |3.960667|5.497334|5.321700|7.593602|18.055554|10.834189|36.858105| |3.390432|4.404012|4.371013|5.804043|10.429607|7.757417|12.429572|36.858105| |3.398768|4.401864|4.592338|6.007675|9.310013|7.140795|7.969037|15.824244|73.516695| |2.854141|3.484179|3.379465|4.181103|7.140015|5.964272|7.986282|14.231075|14.913789|53.358707| |2.421805|2.842251|2.789809|3.310570|5.246861|4.602413|5.056876|7.651353|11.439753|18.384444|36.858105| |2.329043|2.700169|2.690862|3.129178|4.739007|4.218307|4.195699|6.253014|11.439633|10.537000|13.808458|36.858105| |2.005732|2.264044|2.257794|2.556166|3.780828|3.452399|3.229402|4.306671|7.861736|7.001218|8.001470|13.737594|36.858105| |1.830875|2.044726|2.024110|2.277683|3.388359|3.123756|2.919075|3.680895|6.367358|6.215109|6.890989|7.916865|13.861796|36.858105| |1.875915|2.105759|2.066680|2.346811|3.563293|3.272861|3.171128|3.916382|6.371137|7.105570|7.945361|6.854191|7.981315|13.729530|36.858105| |2.128830|2.438489|2.378308|2.761126|4.324368|3.897657|4.070184|5.192263|7.835439|10.909134|13.447335|7.797450|6.819819|7.852638|13.670417|36.858105| |2.149250|2.462655|2.379508|2.768204|4.413805|3.988729|4.264490|4.900035|7.023427|9.993457|8.059660|5.218430|4.572749|5.106020|7.666927|13.820129|53.358707| |1.915745|2.135929|2.045386|2.312060|3.626181|3.393641|3.308621|3.560262|5.350147|6.370874|5.008788|3.813750|3.621739|4.231280|6.089310|7.370588|16.610701|388.023441| |1.686035|1.865048|1.813328|2.035424|3.101916|2.895277|2.746159|2.968918|4.639870|5.065979|4.156493|3.402524|3.425958|4.197935|5.944529|5.950842|10.204991|93.285292|73.516695| |1.921283|2.101504|1.972964|2.184154|3.446990|3.335270|3.056747|3.264517|4.980266|5.653107|4.393840|3.511420|3.373459|3.882572|5.192244|5.846621|10.236558|93.612293|13.923737|73.516695| |1.946244|2.173370|2.080680|2.354126|3.699275|3.458145|3.369118|3.334077|4.953356|5.581605|3.919295|3.075107|2.840614|3.121568|4.020474|4.865614|10.112804|75.747806|13.134139|13.020457|36.858105| |1.736367|1.921741|1.864104|2.091017|3.197300|2.988950|2.818175|2.773101|4.249314|4.447326|3.190395|2.621972|2.484497|2.744660|3.422109|3.862066|7.098243|49.399866|11.907173|9.346534|13.755205|36.858105| |1.700134|1.871194|1.818477|2.024165|3.066301|2.882729|2.644418|2.514750|3.887533|3.874267|2.705497|2.275248|2.143076|2.310787|2.768288|3.103494|5.391329|33.463288|8.012064|7.046492|7.890900|13.728170|36.858105| |1.851268|2.038373|1.962774|2.179023|3.335704|3.160661|2.864377|2.618064|4.007677|3.948447|2.655186|2.229154|2.060178|2.171987|2.562563|2.937725|5.071183|29.600535|6.608581|6.553102|6.830139|7.950349|13.780349|36.858105| |2.115258|2.349919|2.223420|2.484987|3.924540|3.738393|3.454377|3.075494|4.582494|4.678884|3.030902|2.486134|2.247612|2.341924|2.782825|3.309860|5.885349|33.180904|6.785419|7.499971|7.881281|6.890512|7.945056|13.744287|36.858105| |2.179564|2.444212|2.301691|2.603753|4.194140|3.962840|3.852340|3.573368|5.192621|5.782301|3.753569|2.952888|2.646618|2.793233|3.444468|4.271317|8.325827|48.441329|8.717720|10.465152|13.750994|8.027425|6.928500|7.992204|13.828943|36.858105| |2.506368|2.833311|2.598062|2.944579|4.950933|4.761193|4.680848|4.266350|5.989459|6.988771|4.263623|3.283559|2.852692|2.935186|3.576393|4.613059|8.706829|44.277476|7.665521|10.673007|8.081615|5.295728|4.673748|5.325970|8.248902|14.355449|97.533100| |1.862523|2.066732|2.083339|2.301216|3.292624|3.054127|2.669592|3.398699|6.581587|5.007767|4.764209|7.009578|10.821318|7.007573|4.750113|4.183379|4.375896|19.368596|4.697983|4.637110|2.250163|2.024793|1.791521|1.732598|1.865811|2.130617|5.123882|448.794386| |3.720815|5.172734|7.333619|12.730915|10.364763|7.095897|6.201491|5.362970|10.261368|5.457312|3.289471|3.151222|2.597711|2.311775|2.366848|2.757039|3.727624|16.150970|3.627206|3.726971|2.308938|2.085853|2.018329|2.139927|2.385252|2.492675|6.131093|18.888834|36.858105| |17.532674|8.874390|6.426560|4.626957|6.240926|8.213284|3.492376|2.963505|5.243610|3.458810|2.177755|2.088400|1.820826|1.678643|1.724970|1.944855|2.696088|12.702145|2.817167|3.172809|1.839219|1.659749|1.643425|1.798340|2.036606|2.062133|5.249023|13.624399|3.473475|0.500000| |17.597577|8.958501|5.486636|4.430514|6.752102|10.216807|3.894168|3.349259|5.816130|3.938344|2.455796|2.337760|2.019182|1.857338|1.915844|2.178562|3.014181|14.166366|3.089919|3.604733|2.023337|1.791656|1.751069|1.914947|2.209456|2.285120|5.999665|14.927850|3.288806|0.300535|0.500000| |17.539575|8.885644|6.426605|4.631282|6.241532|8.222883|3.505750|3.167381|5.840214|3.644596|2.323831|2.285192|1.982837|1.795870|1.815235|2.034148|2.751082|12.825052|2.846932|3.223509|1.805412|1.618366|1.576369|1.696997|1.918605|1.990162|5.104792|15.052183|3.478102|0.301936|0.300738|0.500000| |6.304584|8.505039|17.786121|8.716539|8.074109|7.938785|4.150043|3.600585|6.858362|3.928847|2.461824|2.415222|2.066807|1.858107|1.880294|2.126580|2.880704|13.104170|2.944802|3.162575|1.872332|1.699814|1.666266|1.788303|1.994816|2.047985|5.111280|15.615949|6.365250|0.169164|0.131291|0.169131|0.500000| |3.932451|5.146247|4.578121|5.755955|12.732211|10.576348|17.643832|8.796005|10.610290|10.165001|4.830975|3.889161|3.071241|2.852951|3.172020|4.107843|6.160902|25.564228|5.135995|6.036667|3.750773|3.048253|2.861654|3.167913|3.990192|4.519806|13.365468|20.224595|4.686165|0.096608|0.112602|0.094922|0.101410|0.500000| |3.437719|4.605706|4.776230|6.911646|12.517248|8.087139|17.559185|8.954309|11.506622|9.385157|4.685589|3.870526|3.060333|2.819425|3.095876|3.948499|5.798364|23.569129|4.972932|5.260128|3.499948|2.982020|2.831705|3.075030|3.660002|3.985841|10.289288|20.347926|6.648612|0.087502|0.092649|0.085120|0.107872|0.302725|0.500000| |2.776919|3.345472|3.187921|3.885839|6.747566|5.792595|7.728160|9.412484|10.790581|25.907934|9.526530|5.813862|4.352931|4.158535|5.052770|7.991278|12.661480|39.962248|7.418147|8.617877|5.097346|3.841696|3.299472|3.400047|4.182044|5.461394|15.673385|25.611791|3.685422|0.069492|0.079260|0.071271|0.075752|0.232761|0.195599|0.500000| |2.522437|2.956396|2.982074|3.473799|5.167523|4.565518|4.398200|6.797573|14.607646|9.553891|8.947320|17.818936|8.891058|5.643075|4.950108|5.586856|5.771811|22.936807|5.131261|5.377580|2.732668|2.357913|2.091643|2.079076|2.321148|2.695429|6.796378|53.514497|3.489734|0.062205|0.069498|0.069525|0.074277|0.109306|0.110143|0.144034|0.500000| |1.668240|1.840039|1.824786|2.026388|2.975410|2.772586|2.506860|3.054255|5.355600|4.942623|4.962501|5.637961|8.944285|17.732245|8.910047|5.611596|5.618625|26.229198|6.830383|6.154829|2.787951|2.518821|2.139618|1.997196|2.120769|2.485739|5.785759|53.551287|2.061836|0.042751|0.046991|0.045672|0.046995|0.068316|0.067701|0.093960|0.124129|0.500000| |1.728714|1.919485|1.880309|2.113850|3.190196|2.960970|2.800504|3.296687|5.358993|5.754843|5.645259|4.946054|5.677769|8.941855|17.764436|8.936348|9.408327|47.474505|13.487381|9.963898|4.204176|3.680889|2.911847|2.625012|2.791673|3.444238|7.746870|31.539679|2.132280|0.044522|0.049182|0.046385|0.047817|0.078904|0.076930|0.119044|0.107540|0.215762|0.500000| |1.613523|1.778653|1.736920|1.941799|2.931942|2.738726|2.556767|2.581341|4.025667|4.144741|3.089997|2.585712|2.512193|2.839667|3.555902|3.824663|6.708688|48.008519|14.343149|8.960945|9.026179|17.767733|8.871455|5.644500|4.965257|5.707936|9.609063|16.479941|1.955705|0.042820|0.046080|0.042123|0.044291|0.075381|0.074789|0.096627|0.064066|0.073464|0.110312|0.500000| |1.560936|1.706787|1.670674|1.846723|2.753832|2.593673|2.331800|2.232681|3.511510|3.389482|2.401116|2.062934|1.968372|2.125178|2.502865|2.730420|4.552041|27.767875|7.062317|5.977584|5.630466|8.914176|17.716464|8.910180|5.644668|4.980710|8.320838|13.412187|1.857258|0.042135|0.044465|0.040410|0.042901|0.068996|0.069398|0.078278|0.052945|0.055385|0.073674|0.213696|0.500000| |1.785751|1.949993|1.883970|2.069724|3.124913|2.981495|2.615480|2.365189|3.673086|3.479028|2.338838|2.002294|1.856726|1.940426|2.243910|2.534404|4.215358|23.966923|5.493514|5.454374|4.928978|5.644457|8.906623|17.707642|8.931163|5.673607|9.654612|12.744048|2.034969|0.048686|0.051164|0.045427|0.048036|0.079548|0.078146|0.081428|0.052473|0.049952|0.063600|0.123858|0.214139|0.500000| |2.284725|2.528015|2.361404|2.613682|4.160597|4.034570|3.581474|3.062992|4.573452|4.500015|2.848602|2.369265|2.123207|2.173699|2.528443|3.000086|5.121352|27.571831|5.692587|6.508028|5.642475|4.962895|5.630808|8.834849|17.732813|8.998512|17.036992|14.333290|2.460120|0.061509|0.066687|0.056848|0.058601|0.117411|0.104496|0.110143|0.062467|0.054746|0.069467|0.107768|0.123630|0.212967|0.500000| |3.356141|4.500711|5.810998|8.931442|9.145433|6.411009|6.198427|6.222458|13.097614|6.145362|3.754629|3.682420|2.972481|2.585999|2.612875|3.047358|4.004118|16.983330|3.827946|3.889197|2.367680|2.128657|2.026773|2.115175|2.350571|2.507575|6.166904|21.563291|17.599508|0.085443|0.084295|0.089255|0.142434|0.127582|0.180263|0.110349|0.116224|0.063495|0.064428|0.055930|0.051783|0.055316|0.066226|0.500000| |3.339422|4.474787|5.772252|8.872800|9.134326|6.383430|6.153178|5.020414|8.838386|5.384292|3.229101|3.003023|2.502902|2.274495|2.370537|2.779474|3.855166|16.753194|3.768779|3.809084|2.453981|2.233574|2.183232|2.329504|2.586190|2.664704|6.442083|17.924231|17.531652|0.088639|0.083937|0.085175|0.141502|0.132060|0.209476|0.104509|0.089450|0.056411|0.059875|0.057799|0.055762|0.061719|0.074129|0.300808|0.500000| 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