Version2.4 2021-05-28T15:23:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN(c1cccc2c1cccc2)C(=O)CSc3nnc(n3CC(=O)[O-])c4ccc(cc4)Cl C13203630 RHF 6-31G(d) (6D,7F) CCN(c1cccc2c1cccc2)C(=O)CSc3nnc(n3CC(=O)[O-])c4ccc(cc4)Cl C01[X(C24H20Cl1N4O3S1)] 153 C1 543 CCN(c1cccc2c1cccc2)C(=O)CSc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl CCN(c1cccc2c1cccc2)C(=O)CSc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl CCN(C(=O)CSc1nnc(n1CC([O-])=O)c2ccc(Cl)cc2)c3cccc4ccccc34 InChIKey=GZYYTEFLVLPLSA-UHFFFAOYSA-M InChI=1S/C24H21ClN4O3S/c1-2-28(20-9-5-7-16-6-3-4-8-19(16)20)21(30)15-33-24-27-26-23(29(24)14-22(31)32)17-10-12-18(25)13-11-17/h3-13H,2,14-15H2,1H3,(H,31,32)/p-1 InChI=1/C24H21ClN4O3S/c1-2-28(20-9-5-7-16-6-3-4-8-19(16)20)21(30)15-33-24-27-26-23(29(24)14-22(31)32)17-10-12-18(25)13-11-17/h3-13H,2,14-15H2,1H3,(H,31,32)/p-1/fC24H20ClN4O3S/q-1 CCN(c1cccc2c1cccc2)C(=O)CSc3nnc(n3CC(=O)[O-])c4ccc(cc4)Cl C01[X(C24H20Cl1N4O3S1)] 153 C01 543 CCN(c1cccc2c1cccc2)C(=O)CSc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl CCN([C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)C(=O)CS[C]1[N][N][C]([N]1C[C]([O])[O])[C]1[CH][CH][C]([CH][CH]1)Cl CCN(C(=O)CS[C]1[N][N][C]([C]2[CH][CH][C](Cl)[CH][CH]2)N1C[C]([O])[O])C3=CC=C[C]4C=CC=C[C]34 InChIKey=ASDMWVHLOCKGKD-UHFFFAOYSA-N InChI=1S/C24H20ClN4O3S/c1-2-28(20-9-5-7-16-6-3-4-8-19(16)20)21(30)15-33-24-27-26-23(29(24)14-22(31)32)17-10-12-18(25)13-11-17/h3-13H,2,14-15H2,1H3 InChI=1/C24H20ClN4O3S/c1-2-28(20-9-5-7-16-6-3-4-8-19(16)20)21(30)15-33-24-27-26-23(29(24)14-22(31)32)17-10-12-18(25)13-11-17/h3-13H,2,14-15H2,1H3 3583.6759777940 -2219.9382764 1-A 21323.7566 125 418 543 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.75571 -91.85336 -20.43115 -20.36059 -20.35636 -15.52644 -15.49866 -15.47219 -15.46782 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45 46 47 48 49 50 51 52 53 6 6 7 6 6 6 6 6 6 6 6 6 6 6 8 6 16 6 7 7 6 7 6 6 8 8 6 6 6 6 6 6 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 1.00783 1.00783 7096.4686 34607.4070 38089.3434 0.99997 0.00739 0.00374 -0.00732 0.99980 -0.01838 -0.00388 0.01835 0.99982 1 0.01221 0.00250 0.00227 0.25432 0.05215 0.04738 23.29 30.18 37.82 51.43 76.89 87.78 95.10 100.12 113.56 121.72 138.28 152.89 159.89 179.78 223.30 242.10 276.68 292.13 303.93 317.48 367.07 390.28 407.64 416.85 428.68 461.74 466.81 510.17 515.18 562.56 619.08 650.39 668.39 672.48 698.22 715.34 729.84 756.49 776.20 796.82 823.68 853.64 872.39 880.62 913.33 928.42 957.20 981.05 998.15 1067.68 1075.48 1094.51 1140.06 1149.12 1164.59 1193.34 1205.50 1224.15 1232.15 1258.34 1269.98 1273.82 1291.12 1302.33 1357.73 1401.88 1409.98 1416.00 1421.86 1467.06 1493.03 1518.92 1530.30 1548.84 1567.64 1571.70 1582.91 1588.75 1609.00 1628.74 1656.04 1666.27 1673.38 1710.44 1719.70 1730.66 1739.03 1750.17 1801.24 1809.25 1820.56 1837.37 1848.03 1878.09 1882.70 1894.35 1897.81 1906.00 1975.84 2004.19 2010.53 2036.51 2090.19 2092.59 2101.29 2125.69 2136.72 2164.92 2198.85 2218.03 2224.77 2237.19 2274.37 2284.63 2292.42 2303.88 2338.25 2343.25 2355.29 2363.50 2366.71 2387.48 2397.93 2399.38 2420.19 2481.32 2543.37 2568.76 2598.27 2611.05 2644.72 2727.90 2771.94 4602.78 4619.83 4664.83 4690.67 4711.56 4789.95 4802.97 4803.54 4806.72 4811.68 4826.36 4835.81 4839.62 4860.99 4869.53 4871.62 4874.36 4894.27 4899.79 4925.75 0.434194 0.461278 0.462222 0.372994 -2219.504082 -2219.476999 -2219.476054 -2219.565282 2.992722D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE CCN(c1cccc2c1cccc2)C(=O)CSc3nnc(n3CC(=O)[O-])c4ccc(cc4)Cl C13203630 RHF 6-31G(d) (6D,10F) C1 479.094465 |X|Y|Z| 34.406897 54.161621 131.173110 62.526002 25 6 7 16 20 4 1 |36.858105| |12.496450|36.858105| |7.587294|12.971592|53.358707| |6.123406|7.709103|18.119914|36.858105| |4.810736|6.042149|10.763173|14.025777|36.858105| |3.814077|4.286215|6.972672|7.894051|13.467373|36.858105| |3.603594|3.775588|6.137995|6.818714|7.935376|14.050707|36.858105| |4.074389|4.089883|6.904505|7.804633|6.833103|7.899903|13.411912|36.858105| |5.361610|5.511956|10.453843|13.325037|7.877618|6.784883|7.783973|13.497413|36.858105| |5.375161|5.044146|8.889256|7.616468|5.106314|4.504941|5.093241|7.806919|13.400964|36.858105| |4.127990|3.756301|6.063783|5.101522|3.942797|3.785050|4.521326|6.820395|7.893175|14.012700|36.858105| |3.442793|3.195545|5.058191|4.503751|3.787355|3.947789|5.128542|7.890721|6.801736|7.902386|13.469323|36.858105| |3.429290|3.288853|5.268883|5.094219|4.527494|5.132901|7.696090|13.417377|7.803830|6.826882|7.927430|14.026216|36.858105| |5.267762|7.555964|18.994670|7.990064|5.835271|4.206466|3.804533|4.249646|5.924619|5.614065|4.071909|3.385178|3.434074|36.858105| |4.110413|5.279350|11.554803|7.160055|5.610364|4.293436|3.963212|4.414290|5.858685|5.440828|4.109587|3.504861|3.591780|15.863660|73.516695| |4.761628|6.488947|10.498940|5.043263|4.131870|3.201591|2.934545|3.212376|4.144712|4.223347|3.318687|2.777959|2.747405|12.538873|14.312106|36.858105| |3.395877|4.049000|6.484607|3.746202|3.194577|2.653801|2.516706|2.764181|3.386126|3.593783|3.019642|2.553536|2.472248|6.951145|11.816219|10.414583|388.023441| |3.173557|3.571497|5.133368|3.016114|2.617927|2.223777|2.127887|2.328533|2.790208|3.024962|2.631387|2.233363|2.132645|4.715805|7.566212|7.004912|76.880803|36.858105| |2.751195|3.085407|4.300317|2.593650|2.324563|1.999864|1.901015|2.040675|2.386791|2.528988|2.238086|1.945058|1.876675|3.788709|6.186424|5.297408|49.892752|14.780468|53.358707| |2.597521|2.797100|3.781281|2.320296|2.083892|1.816947|1.743612|1.876565|2.173524|2.330644|2.099739|1.828061|1.748882|3.174325|5.164069|4.183847|35.220638|8.941973|19.180910|53.358707| |2.835339|2.960884|3.988376|2.438292|2.146857|1.872090|1.816909|1.986843|2.323539|2.557745|2.311895|1.978975|1.865139|3.306029|5.316938|4.295850|35.198936|8.935720|12.142754|20.044224|36.858105| |3.268078|3.459940|4.822755|2.876639|2.464411|2.119387|2.062669|2.292019|2.745840|3.084617|2.731491|2.282964|2.135989|4.155124|6.601257|5.608919|48.917245|13.987275|11.894953|11.917620|14.092277|53.358707| |3.597295|3.615333|5.130211|3.106572|2.583076|2.235461|2.222225|2.540397|3.087622|3.667757|3.276410|2.641396|2.402112|4.289612|6.845862|5.216546|41.684938|7.540343|7.224046|7.208360|7.493768|17.759894|36.858105| |4.907105|4.607223|6.207443|3.640867|2.933095|2.496858|2.481495|2.881359|3.617743|4.415351|3.791983|2.964921|2.687735|4.791447|7.158356|5.562662|35.608921|5.601613|5.799595|5.732706|5.439145|10.201593|12.282254|36.858105| |5.501144|5.192689|6.321602|3.583898|2.951823|2.478875|2.408440|2.724497|3.392655|3.890847|3.297807|2.672625|2.494501|4.696579|6.734815|5.798115|33.425998|5.494513|6.007452|6.032927|5.564160|9.419030|8.019256|15.415623|73.516695| |5.068020|4.452733|6.225843|3.863279|3.041361|2.632269|2.689645|3.232715|4.098036|5.446343|4.778837|3.533594|3.082386|4.586715|7.096126|4.714664|30.385856|4.333105|4.664646|4.564912|4.114662|7.205343|8.174081|15.528229|15.177679|73.516695| |2.613623|2.619087|3.457631|2.168668|1.923073|1.703257|1.668857|1.825508|2.103585|2.330145|2.155427|1.858453|1.738955|2.751132|4.458072|3.358649|25.864908|5.324311|7.278934|10.624996|12.887111|10.275400|6.046295|4.842360|8.826114|6.819815|36.858105| |2.845391|2.741475|3.525817|2.217469|1.954669|1.733872|1.707155|1.878398|2.168585|2.425801|2.252816|1.931455|1.796156|2.713048|4.333466|3.226533|23.227519|4.386359|5.687149|7.243602|7.609326|8.264864|5.814337|5.366111|10.145288|7.572892|13.697299|36.858105| |2.488291|2.357543|3.025537|1.951441|1.742389|1.569096|1.554293|1.701373|1.928925|2.145504|2.034103|1.771427|1.646135|2.287879|3.708728|2.625007|18.805030|3.338392|4.430826|5.450263|5.050860|5.781919|4.245913|4.078147|7.555649|6.251385|7.912111|13.745453|36.858105| |2.122129|2.045105|2.662825|1.738953|1.570846|1.426663|1.413765|1.535940|1.720219|1.894675|1.812446|1.599934|1.492959|2.032461|3.350362|2.316530|17.061405|3.009650|4.128304|5.139550|4.491626|5.008983|3.559669|3.275095|5.938867|5.146610|6.892961|7.975839|13.794625|36.858105| |2.016872|1.988849|2.627261|1.711663|1.551538|1.407142|1.389448|1.503836|1.683765|1.843812|1.756701|1.554675|1.456976|2.043150|3.398363|2.357342|17.967668|3.253132|4.612781|5.984873|5.076459|5.341034|3.593279|3.132762|5.618942|4.874432|7.901584|6.854129|7.907301|13.776697|36.858105| |2.194950|2.204666|2.936467|1.883577|1.696334|1.522804|1.495955|1.622625|1.837040|2.013916|1.893009|1.660372|1.558635|2.329765|3.860424|2.764974|21.704423|4.198363|6.085110|8.659121|7.701584|7.114924|4.409071|3.619950|6.479638|5.434298|13.698942|7.934887|6.875772|7.995211|13.775299|36.858105| |1.851053|1.767518|2.299177|1.529785|1.396805|1.284562|1.278702|1.381350|1.523885|1.666441|1.616705|1.448835|1.354482|1.731491|2.880270|1.924240|14.009064|2.358418|3.233051|3.834563|3.178975|3.756609|2.738670|2.607787|4.709490|4.266760|4.219246|4.761656|7.024984|10.877353|7.029720|4.769568|448.794386| |17.527658|8.914022|7.572827|4.689131|4.032197|3.321081|3.115438|3.391575|4.158098|4.141298|3.400825|2.938070|2.936427|4.240795|6.070753|4.094680|21.457687|2.932710|3.558152|3.423796|2.727565|4.136767|3.258485|4.335729|9.097565|7.674190|2.564127|2.832723|2.512165|2.134839|2.009433|2.164021|15.064720|0.500000| |17.560932|8.781760|9.304551|6.681456|5.273355|4.331796|4.205533|4.841420|6.277271|5.977452|4.616142|3.939388|4.007146|4.712173|6.932744|4.018014|21.510229|2.774863|3.301336|3.119033|2.485943|3.872240|3.161465|4.127867|7.716480|8.000330|2.316189|2.505987|2.236521|1.933605|1.839124|1.981664|13.753999|0.301431|0.500000| |17.621094|8.811819|9.223742|5.380781|4.120880|3.369468|3.295967|3.860377|5.131563|5.809155|4.494056|3.560930|3.383938|5.250210|7.335755|4.958696|25.912373|3.488477|4.016516|3.836577|3.173189|5.089575|4.329119|6.519234|12.745794|12.438651|2.939524|3.260302|2.807622|2.350360|2.216580|2.421951|16.244469|0.301342|0.298977|0.500000| |8.844018|17.533436|12.487708|7.105563|6.639975|4.634809|3.865465|3.933486|4.941826|4.248773|3.305468|2.943614|3.127392|6.004061|8.173162|5.190533|24.739956|3.085071|3.753493|3.414626|2.599448|4.013342|3.013357|3.659228|7.270535|6.329372|2.325637|2.419852|2.120161|1.864043|1.816857|1.995858|13.110947|0.216319|0.209951|0.173225|0.500000| |8.934385|17.690951|12.448561|5.665070|4.721560|3.532888|3.150877|3.384386|4.374993|4.237803|3.292391|2.800453|2.828257|7.288788|8.904350|7.856747|32.132511|4.147387|4.885555|4.398046|3.398853|5.397100|3.967912|5.032971|10.918755|7.997694|2.944282|3.063228|2.578196|2.221364|2.170263|2.437748|15.174953|0.216073|0.173876|0.214440|0.304268|0.500000| |4.543307|6.132830|9.946664|9.050069|17.717472|8.820964|5.656731|4.931409|5.615675|4.139198|3.289840|3.132607|3.606087|5.697133|9.424081|4.251687|22.864017|2.648053|3.250110|2.893750|2.158279|3.336672|2.503142|2.812968|5.155672|5.035276|1.921606|1.941353|1.727024|1.561413|1.548439|1.697756|11.128890|0.110149|0.130710|0.106889|0.205990|0.138549|0.500000| |3.279489|3.680949|5.680563|5.643720|8.834604|17.706920|9.001614|5.614697|4.905507|3.591292|3.130246|3.291879|4.151553|3.571897|6.489032|2.844458|17.052498|2.035861|2.530988|2.305838|1.729323|2.629444|2.009641|2.215780|3.947729|4.099559|1.579417|1.602552|1.459326|1.335435|1.319952|1.423483|9.707598|0.082123|0.101200|0.080690|0.113577|0.087059|0.213859|0.500000| |3.044397|3.127945|4.891447|4.922065|5.629162|8.998103|17.695302|8.832427|5.578271|4.146371|3.942673|4.711826|7.080652|3.144462|5.857075|2.522295|15.795255|1.906890|2.342961|2.164266|1.652428|2.525636|1.992175|2.196362|3.788029|4.224958|1.530592|1.564871|1.437968|1.316449|1.293808|1.384381|9.636946|0.075125|0.097491|0.078357|0.089362|0.074494|0.124059|0.215955|0.500000| |6.118814|5.715161|9.976830|6.925894|4.647011|3.904853|4.129064|5.575063|8.771117|17.765437|9.064971|5.639359|4.932173|6.560745|10.449052|5.089257|29.983472|3.566771|3.941366|3.625057|2.978806|5.043350|4.579277|5.859377|8.772019|13.470250|2.680083|2.802759|2.426212|2.112141|2.052911|2.267800|14.663725|0.127329|0.171493|0.202466|0.125180|0.137491|0.110359|0.089128|0.095487|0.500000| |3.794307|3.398499|5.285292|4.138820|3.291145|3.131730|3.602474|4.925286|5.626771|9.050141|17.725270|8.807386|5.649087|3.681381|6.540973|3.161684|21.136680|2.666080|3.076399|2.925357|2.402632|3.865752|3.514761|4.033914|6.028561|9.463878|2.269337|2.388418|2.165656|1.924695|1.856436|1.992426|13.775543|0.088909|0.113479|0.119389|0.082526|0.085472|0.079004|0.074084|0.089844|0.219923|0.500000| |2.951880|2.728932|4.198168|3.590202|3.132380|3.293593|4.152314|5.614175|4.913624|5.641720|8.820287|17.699446|9.006565|2.872599|5.291785|2.438066|16.317767|2.044815|2.447085|2.321608|1.847044|2.865881|2.432048|2.680687|4.293268|5.647886|1.754947|1.825379|1.693861|1.540329|1.494517|1.583355|11.303140|0.071851|0.092152|0.085384|0.070450|0.067826|0.074111|0.079022|0.111745|0.124424|0.212931|0.500000| |2.937398|2.836046|4.420180|4.147402|3.948101|4.717637|7.087191|8.839904|5.586878|4.926055|5.625139|8.987004|17.691852|2.927745|5.465996|2.401774|15.581548|1.910503|2.318728|2.169797|1.688216|2.597089|2.117614|2.334163|3.891608|4.678840|1.583655|1.631882|1.509007|1.379032|1.347294|1.433182|10.129747|0.071813|0.094218|0.079845|0.076555|0.068774|0.089952|0.111738|0.215698|0.107137|0.123897|0.216178|0.500000| |4.330911|6.106919|8.943712|4.545055|4.008041|3.104999|2.771582|2.925926|3.635302|3.547980|2.862326|2.474609|2.494772|8.930645|11.573396|17.569952|56.199891|6.072800|7.073815|5.531648|3.949364|6.470418|4.208236|4.427245|8.639008|6.756799|3.123387|2.981548|2.461622|2.197559|2.246957|2.621797|14.775695|0.108258|0.102166|0.119062|0.147639|0.215567|0.120969|0.078463|0.066748|0.113130|0.075413|0.060875|0.061597|0.500000| |5.505332|7.030365|9.679839|4.680747|3.784623|2.986620|2.784348|3.091081|3.996523|4.253151|3.364414|2.767825|2.688136|8.764649|10.637983|17.687752|56.498170|7.240030|7.316164|6.153198|4.905919|8.929184|6.235118|7.415690|15.152625|10.165487|3.845360|3.803782|3.010454|2.584680|2.589989|3.046582|16.980320|0.132147|0.121979|0.168737|0.146957|0.260432|0.106514|0.073706|0.066868|0.148266|0.090787|0.067810|0.065137|0.301773|0.500000| |3.432665|3.516460|5.284174|3.263533|2.688044|2.336625|2.344544|2.711196|3.306270|3.996734|3.585796|2.858263|2.576191|4.593496|7.687505|5.288834|46.692191|7.056630|6.668070|6.219743|5.783440|12.538292|17.665403|8.826975|10.728495|13.463242|4.696073|4.417686|3.475186|3.039222|3.111570|3.736964|19.479844|0.084556|0.085994|0.112665|0.081864|0.103979|0.071510|0.058000|0.058277|0.138558|0.107348|0.072873|0.062716|0.115655|0.161168|0.500000| |3.154377|3.076993|4.289829|2.694455|2.282273|2.015426|2.022694|2.303189|2.727194|3.235747|3.011678|2.466017|2.222649|3.466417|5.671672|4.029244|31.953415|5.729226|6.173799|6.648348|7.087971|12.543609|17.614598|8.829668|11.383619|12.431664|6.798801|6.730058|4.958610|4.128643|4.120930|4.989792|24.911578|0.081169|0.078513|0.104484|0.072943|0.092301|0.061342|0.050713|0.050982|0.108409|0.091730|0.064261|0.054985|0.094857|0.129587|0.303605|0.500000| |3.378496|3.193953|4.025574|2.487517|2.162820|1.898107|1.865525|2.067337|2.423182|2.733150|2.499057|2.112663|1.961674|3.053641|4.765537|3.652521|25.003649|4.616529|5.702349|6.792159|7.018076|8.788219|6.626939|7.001468|14.371969|9.266465|8.912805|17.723999|8.911601|5.661833|4.943176|5.645822|31.536825|0.093481|0.080868|0.110440|0.076799|0.100197|0.059501|0.048391|0.047143|0.089354|0.073413|0.054949|0.049106|0.092308|0.124812|0.134047|0.198242|0.500000| |2.537282|2.346743|2.975179|1.935439|1.729783|1.564841|1.555732|1.704674|1.924596|2.142977|2.044897|1.785636|1.656195|2.206399|3.566759|2.482103|17.325164|2.960821|3.880445|4.578255|4.105871|4.994857|3.816742|3.907989|7.306367|6.192029|5.632967|8.906177|17.747850|8.925606|5.637175|4.955880|53.703528|0.072030|0.063653|0.079651|0.058816|0.070525|0.047461|0.040422|0.040057|0.066945|0.060595|0.047562|0.042225|0.064721|0.079218|0.088364|0.121272|0.214510|0.500000| |1.812094|1.794361|2.383532|1.568987|1.433843|1.309356|1.294037|1.393278|1.545896|1.681412|1.612298|1.440957|1.354637|1.852988|3.113362|2.113030|16.203201|2.856836|4.100421|5.158573|4.129360|4.509330|3.050253|2.679049|4.779299|4.254540|5.625130|4.944338|5.637609|8.919410|17.744404|8.898486|53.784907|0.050167|0.046309|0.054766|0.045946|0.053994|0.039791|0.034272|0.033634|0.051464|0.047217|0.038657|0.034988|0.056381|0.063473|0.075607|0.095492|0.107395|0.124172|0.500000| 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