Version2.0 2020-08-01T04:13:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1csc(n1)N2CCCN(CC2)C(=O)Nc3cc4cnn(c4nc3)C(C)C C56647323 RHF 6-31G(d) (6D,7F) Cc1csc(n1)N2CCCN(CC2)C(=O)Nc3cc4cnn(c4nc3)C(C)C C01[X(C19H25N7O1S1)] 153 C1 474 Cc1csc(n1)N1CCCN(CC1)C(=O)Nc1cnc2c(c1)cnn2C(C)C Cc1csc(n1)N1CCCN(CC1)C(=O)Nc1cnc2c(c1)cnn2C(C)C CC(C)n1ncc2cc(NC(=O)N3CCCN(CC3)c4scc(C)n4)cnc12 InChIKey=TULHRKUVXVAZOO-UHFFFAOYSA-N InChI=1S/C19H25N7OS/c1-13(2)26-17-15(10-21-26)9-16(11-20-17)23-18(27)24-5-4-6-25(8-7-24)19-22-14(3)12-28-19/h9-13H,4-8H2,1-3H3,(H,23,27) InChI=1/C19H25N7OS/c1-13(2)26-17-15(10-21-26)9-16(11-20-17)23-18(27)24-5-4-6-25(8-7-24)19-22-14(3)12-28-19/h9-13H,4-8H2,1-3H3,(H,23,27)/f/h23H Cc1csc(n1)N2CCCN(CC2)C(=O)Nc3cc4cnn(c4nc3)C(C)C C01[X(C19H25N7O1S1)] 153 C01 474 Cc1csc(n1)N1CCCN(CC1)C(=O)Nc1cnc2c(c1)cnn2C(C)C C[C]1=CS[C]([N]1)[N@]1CCCN(CC1)C(=O)N[C]1[CH][N][C]2[C]([CH]1)[CH]=[N][N]2C(C)C CC(C)N1N=C[C]2[CH][C]([CH][N][C]12)NC(=O)N3CCCN(CC3)[C]4[N]C(=CS4)C InChIKey=TULHRKUVXVAZOO-UHFFFAOYSA-N InChI=1S/C19H25N7OS/c1-13(2)26-17-15(10-21-26)9-16(11-20-17)23-18(27)24-5-4-6-25(8-7-24)19-22-14(3)12-28-19/h9-13H,4-8H2,1-3H3,(H,23,27) InChI=1/C19H25N7OS/c1-13(2)26-17-15(10-21-26)9-16(11-20-17)23-18(27)24-5-4-6-25(8-7-24)19-22-14(3)12-28-19/h9-13H,4-8H2,1-3H3,(H,23,27)/f/h23H 2753.6336552438 -1587.5698811 1-A 16665.0495 106 368 474 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96946 -20.51227 -15.62332 -15.59606 -15.59293 -15.59217 -15.58634 -15.56537 -15.54082 -11.37334 -11.34418 -11.29450 -11.28265 -11.28220 -11.27687 -11.27420 -11.26829 -11.26655 -11.26615 -11.26106 -11.25496 -11.25492 -11.24618 -11.24006 -11.22883 -11.21774 -11.20914 -11.20796 -8.98061 -6.66329 -6.66226 -6.66039 -1.40361 -1.39013 -1.31923 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 16 6 7 7 6 6 6 7 6 6 6 8 7 6 6 6 6 7 7 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5624.8304 25925.2948 27902.6823 0.99998 -0.00597 0.00056 0.00599 0.99896 -0.04530 -0.00029 0.04530 0.99897 1 0.01540 0.00334 0.00310 0.32085 0.06961 0.06468 14.38 20.40 34.33 45.52 58.28 75.24 105.40 127.86 139.44 190.27 210.61 240.87 244.65 279.00 282.24 333.08 348.57 356.46 380.24 389.76 399.04 427.69 467.02 483.26 503.08 545.16 558.31 576.69 613.44 629.20 668.00 674.07 679.99 723.32 730.15 767.74 811.80 848.89 866.72 902.59 923.12 934.82 950.41 961.18 1032.61 1044.57 1052.28 1096.17 1107.95 1154.82 1197.36 1230.82 1254.75 1272.05 1300.77 1320.32 1331.83 1372.87 1386.35 1397.30 1406.77 1444.59 1465.42 1470.27 1485.38 1511.87 1538.36 1551.41 1558.05 1583.16 1615.24 1629.92 1655.98 1685.26 1689.60 1719.57 1741.27 1776.50 1798.94 1822.49 1824.14 1881.93 1896.36 1905.95 1921.90 1934.80 1959.95 1998.34 2002.30 2015.19 2031.33 2078.29 2089.78 2115.06 2128.09 2148.64 2165.34 2183.79 2194.46 2213.56 2226.02 2234.62 2239.91 2241.51 2243.14 2255.42 2258.82 2261.93 2293.69 2330.96 2336.43 2343.43 2345.12 2352.64 2353.65 2357.99 2363.67 2380.02 2384.39 2394.15 2411.55 2437.03 2467.51 2477.59 2562.39 2572.27 2642.82 2780.96 4593.40 4602.34 4618.18 4622.54 4626.84 4633.14 4642.51 4666.79 4683.01 4708.35 4710.22 4716.20 4719.95 4729.99 4735.05 4737.33 4739.91 4757.37 4761.71 4845.42 4850.30 4888.74 4938.66 4970.30 5602.47 0.472749 0.497157 0.498101 0.414477 -1587.097132 -1587.072724 -1587.071780 -1587.155405 2.804796D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE Cc1csc(n1)N2CCCN(CC2)C(=O)Nc3cc4cnn(c4nc3)C(C)C C56647323 RHF 6-31G(d) (6D,10F) C1 399.184130 |X|Y|Z| 115.045680 47.520117 34.225099 57.195805 23 6 7 16 15 7 1 |36.858105| |12.720747|36.858105| |7.530308|14.249237|36.858105| |4.754176|7.514653|10.912094|388.023441| |5.313309|8.641075|7.814851|77.150492|36.858105| |7.720034|13.778063|8.265830|52.791778|14.858925|53.358707| |3.982095|5.432487|5.044325|49.553837|14.023810|11.153227|53.358707| |3.152689|4.093872|4.155230|43.704901|7.732276|7.108133|17.879437|36.858105| |2.843490|3.554936|3.622600|35.415986|5.700953|5.874896|10.346780|12.444008|36.858105| |2.743069|3.283472|3.167923|27.842211|4.851632|5.525975|8.710058|7.441028|12.422623|36.858105| |3.216657|3.824789|3.506203|28.968274|5.467756|6.676202|9.085195|6.076567|7.628678|13.101291|53.358707| |3.606174|4.228101|3.630594|28.642937|6.041672|8.009157|10.296807|5.701221|5.680352|7.588683|17.784638|36.858105| |3.729416|4.604641|3.987237|33.329647|7.894359|9.384126|17.844044|7.700681|6.013650|6.547715|10.401108|12.418745|36.858105| |3.145529|3.592849|3.308394|25.764386|4.467699|5.834616|6.522381|4.428888|5.518930|7.665322|18.952781|7.926344|5.158947|36.858105| |3.288407|3.574214|3.181654|23.273877|4.038968|5.680916|5.620988|3.652596|4.178691|5.330608|11.488984|7.087235|4.611162|15.863993|73.516695| |2.751818|3.136617|3.037553|24.088118|3.805046|4.823000|5.457889|4.031992|5.401736|6.818626|11.133945|5.215696|4.003586|13.791624|15.027318|53.358707| |2.565031|2.820121|2.751279|20.821661|3.146240|4.134436|4.320113|3.151510|3.926959|4.525079|7.107599|3.940677|3.159030|7.815119|12.323419|18.275005|36.858105| |2.549534|2.798856|2.814763|21.026376|3.003015|3.942232|3.981904|2.926742|3.558689|3.759153|5.656633|3.308421|2.803159|5.481831|8.981711|10.657293|13.931695|36.858105| |2.276750|2.421864|2.431339|17.650006|2.497069|3.343446|3.295799|2.409533|2.823728|2.972338|4.414063|2.726328|2.350630|4.083741|7.160286|7.035100|8.064876|13.611372|36.858105| |2.101867|2.205877|2.246461|16.055143|2.212452|2.975975|2.887515|2.115665|2.416183|2.473421|3.603681|2.299689|2.041275|3.165246|5.596820|5.138157|5.049253|7.209824|13.362588|36.858105| |1.909897|1.971335|1.984055|14.065293|1.963971|2.666963|2.582403|1.883855|2.125536|2.206355|3.213513|2.089365|1.854223|2.797292|5.055175|4.403291|4.222912|5.255316|8.522162|14.749535|53.358707| |1.908437|1.964954|1.945176|13.849009|1.981924|2.702314|2.638232|1.915689|2.175101|2.320808|3.417542|2.214802|1.928472|3.037870|5.587940|4.779350|4.753687|5.419452|8.634209|8.945728|19.316704|53.358707| |2.102565|2.196040|2.161023|15.576358|2.261326|3.066197|3.029004|2.198047|2.548527|2.772300|4.146704|2.610735|2.221080|3.853157|7.051785|6.340242|7.122346|7.968919|13.683810|8.599130|11.713376|19.219237|36.858105| |2.103965|2.197241|2.124226|15.425943|2.307960|3.137699|3.150571|2.274524|2.652921|3.008528|4.571595|2.862747|2.369596|4.371839|8.203433|7.071604|7.905804|6.730330|7.849977|5.414846|7.401338|10.805362|14.292525|53.358707| |2.301011|2.451361|2.353501|17.419754|2.665529|3.585302|3.694004|2.667318|3.199199|3.777254|5.895936|3.507280|2.800864|6.113637|11.132911|10.609734|13.443263|7.929113|7.054504|4.688879|5.885789|7.375479|8.570440|19.919280|36.858105| |1.721114|1.750024|1.719473|12.182304|1.757414|2.411659|2.354200|1.704744|1.908944|2.050041|3.004367|1.989902|1.742210|2.613231|4.871890|3.963909|3.699189|3.906984|5.240597|5.421781|10.632533|17.789302|7.542665|8.491660|4.389210|36.858105| |1.534857|1.569506|1.557036|11.144824|1.591498|2.162745|2.145717|1.574299|1.762281|1.873125|2.679863|1.775572|1.579430|2.272951|4.138298|3.468348|3.118535|3.307239|4.238822|4.589239|8.613733|10.567709|5.363334|6.305329|3.560968|12.473776|36.858105| |1.717410|1.715426|1.678110|11.657950|1.678455|2.334361|2.222819|1.590412|1.747867|1.860869|2.753622|1.865422|1.646161|2.366161|4.491879|3.470870|3.129805|3.321197|4.251766|4.595105|8.602613|10.566849|5.384573|6.330799|3.572457|12.473115|7.504267|36.858105| |17.557840|8.937712|5.900451|29.676774|4.842868|9.400922|5.185710|3.003176|2.658151|2.587877|4.080768|3.466934|3.691095|2.873495|5.345358|3.402613|2.317538|2.273065|2.046507|1.893027|2.367875|2.381090|1.917292|2.637111|2.113948|1.596552|1.432205|1.594414|0.500000| |17.560932|8.943430|5.907563|29.716695|4.846613|9.413893|5.175211|3.027965|2.821481|2.808158|4.625131|3.819160|3.716274|3.435503|6.637109|4.020478|2.787764|2.746596|2.459014|2.248519|2.789529|2.811954|2.288886|3.135230|2.520834|1.861424|1.639344|1.866186|0.302299|0.500000| |17.587690|8.888186|7.100530|30.944983|4.381738|7.674287|4.603512|2.804182|2.565751|2.447028|3.812101|3.033716|3.122592|2.781728|5.138002|3.416653|2.389285|2.427707|2.203094|2.073271|2.566649|2.533058|2.023548|2.716415|2.149352|1.679846|1.503941|1.689793|0.300248|0.300189|0.500000| |6.526051|8.762225|17.815006|54.747192|5.460823|7.771652|5.391956|3.459065|3.112553|2.741526|4.059343|3.035182|3.258823|2.885687|4.981158|3.705263|2.536280|2.653464|2.340850|2.210732|2.661042|2.575693|2.072695|2.735398|2.188889|1.675435|1.523777|1.647586|0.144434|0.144635|0.199756|0.500000| |2.803555|3.488657|3.475867|33.642034|5.830990|5.953123|12.640473|17.559111|8.866892|6.634364|7.120960|5.188853|7.265149|3.861926|5.803662|4.787091|2.802969|2.581455|2.170308|1.919197|2.356751|2.409393|2.014301|2.861193|2.444500|1.594807|1.482720|1.488860|0.076027|0.074943|0.069640|0.082442|0.500000| |3.112723|4.095632|4.435824|51.579935|7.261998|6.649948|12.475676|17.605880|8.831948|5.462301|6.385740|4.424611|5.655583|3.735308|5.630442|4.821662|2.883210|2.770918|2.307762|2.062686|2.491064|2.499417|2.082607|2.882840|2.438848|1.632338|1.516701|1.529776|0.081935|0.081210|0.078513|0.103848|0.305498|0.500000| |2.468180|3.006574|3.115862|29.771306|4.440897|4.775182|7.607617|8.912182|17.508028|8.849086|7.603135|4.413701|4.687904|4.431959|6.203704|6.260257|3.520649|3.247190|2.636850|2.289558|2.758169|2.811328|2.391894|3.371690|2.934895|1.824221|1.708827|1.662081|0.064692|0.067739|0.062940|0.076542|0.220125|0.212199|0.500000| |3.005819|3.811068|4.011179|39.967993|5.853688|6.059874|9.085374|8.851896|17.534445|8.851059|9.613386|5.138296|5.138002|5.803126|7.750384|8.296709|4.441982|4.176568|3.202098|2.721580|3.188203|3.222534|2.796374|3.877410|3.438672|2.040430|1.874050|1.864950|0.076159|0.083086|0.076073|0.096024|0.174291|0.217252|0.302443|0.500000| |2.565357|3.017128|2.875827|24.836531|4.390368|5.106170|8.202906|6.935178|8.820143|17.547965|12.522261|7.328379|6.882142|5.870093|8.098089|6.947256|3.711971|3.130315|2.574989|2.184349|2.698666|2.847756|2.454986|3.650970|3.282695|1.883103|1.733246|1.720693|0.068706|0.072515|0.063489|0.069518|0.200547|0.140512|0.208267|0.173579|0.500000| |2.449380|2.858701|2.795747|23.915419|3.897823|4.603176|6.441275|5.476510|8.825498|17.624515|12.473818|5.691172|4.809345|7.337616|9.079465|10.625110|5.065337|4.076755|3.203614|2.626415|3.190169|3.386893|3.008392|4.498728|4.229952|2.189123|2.011770|1.951745|0.064022|0.070185|0.061693|0.068811|0.140584|0.123251|0.220036|0.207641|0.306938|0.500000| |3.128243|3.494586|3.034550|23.424012|4.577907|6.225041|7.616117|4.625687|4.666830|6.417438|12.305200|17.503432|8.891876|6.564918|11.254932|6.234704|3.598629|2.988806|2.528918|2.144463|2.696099|2.891284|2.485877|3.781929|3.374615|1.940362|1.736926|1.818448|0.085522|0.092441|0.074292|0.072368|0.125517|0.102806|0.107576|0.115642|0.193457|0.144813|0.500000| |4.254631|4.859145|3.949336|29.029022|6.132740|9.278078|8.837236|4.760904|4.687434|5.664757|12.621607|17.719455|8.866962|7.711943|14.499107|6.820613|3.999530|3.407865|2.830352|2.390950|2.957023|3.132269|2.709473|4.018691|3.576212|2.063136|1.817338|1.958340|0.111939|0.130683|0.096644|0.091088|0.117918|0.109436|0.103738|0.126663|0.145870|0.128423|0.303087|0.500000| |4.104134|4.902065|4.025855|31.226240|7.290827|10.206988|12.496314|5.732229|4.539414|4.796666|7.681167|8.936722|17.629608|4.311022|7.335535|4.634819|2.810957|2.534417|2.171006|1.910544|2.381853|2.472161|2.066384|2.987714|2.544302|1.655184|1.498726|1.582879|0.117794|0.112441|0.093217|0.091422|0.154735|0.130323|0.103842|0.113618|0.139523|0.105683|0.207735|0.225946|0.500000| |3.103908|3.708736|3.349979|28.377614|5.832423|6.867603|12.681546|7.555720|5.895461|6.550241|8.834491|8.780204|17.589774|4.476628|7.046464|4.962861|2.896711|2.565977|2.176206|1.900556|2.366732|2.466719|2.074547|3.025990|2.612310|1.650598|1.511538|1.552504|0.086439|0.085469|0.074268|0.078444|0.238999|0.152144|0.135489|0.131350|0.221811|0.135046|0.222816|0.174873|0.303733|0.500000| |2.688497|3.139475|3.134773|26.022521|3.964805|4.809379|5.759329|4.519562|6.611792|7.620117|10.375974|4.856847|4.003715|9.327746|10.938247|26.110467|9.299823|7.193105|4.771716|3.633068|4.174848|4.386897|4.121429|5.919686|5.883922|2.677485|2.401866|2.351809|0.067815|0.078382|0.068619|0.078064|0.107179|0.111257|0.157139|0.223015|0.149730|0.252484|0.116573|0.125642|0.093122|0.102714|0.500000| |2.699136|3.037925|3.147139|23.947336|3.285064|4.222912|4.276386|3.182107|3.885715|3.866289|5.682769|3.320631|2.900680|5.179601|8.166642|9.666329|8.936538|17.701049|8.784287|6.277642|6.151555|5.927361|5.630376|6.637402|5.618757|3.288801|2.881403|2.895154|0.066112|0.079481|0.071827|0.082656|0.076415|0.085256|0.098038|0.133022|0.088209|0.113799|0.081489|0.094619|0.072509|0.073303|0.206921|0.500000| |2.100179|2.212863|2.294846|16.363860|2.197920|2.941622|2.839211|2.090484|2.365035|2.359955|3.397779|2.184859|1.976486|2.907265|5.078167|4.653237|4.290312|6.048702|8.434964|17.783987|12.627048|8.244767|5.831349|5.706879|3.841650|4.275159|3.847591|3.851193|0.052338|0.061711|0.058209|0.063593|0.052502|0.057399|0.062563|0.074612|0.057970|0.068897|0.056217|0.063013|0.051523|0.051110|0.094184|0.166217|0.500000| |2.247091|2.386944|2.260279|16.808563|2.638804|3.559085|3.738028|2.686371|3.204491|3.961031|6.243124|3.754263|2.924741|6.388254|11.945902|9.850363|8.876258|5.665233|5.047113|3.712409|4.794749|5.878412|5.958481|12.784250|17.735739|3.792462|3.168753|3.177588|0.058103|0.068375|0.057746|0.057945|0.069436|0.067199|0.081654|0.092516|0.097917|0.123976|0.103951|0.104607|0.073654|0.076598|0.151045|0.124079|0.087715|0.500000| |1.730424|1.759797|1.712890|12.186073|1.784756|2.453032|2.412358|1.742309|1.956644|2.139468|3.153796|2.089510|1.807784|2.765315|5.213627|4.159464|3.874939|3.858218|4.891090|4.598876|7.929594|12.825402|7.426394|10.059713|4.925928|17.623512|8.894599|8.896227|0.044805|0.052188|0.046519|0.045990|0.045469|0.045946|0.051825|0.057565|0.054837|0.063771|0.057187|0.060039|0.047644|0.047698|0.076719|0.088965|0.102420|0.121306|0.500000| |1.510489|1.544247|1.544103|11.019696|1.554346|2.109465|2.082138|1.530701|1.705641|1.786918|2.544962|1.690251|1.518778|2.139454|3.870264|3.264407|2.905406|3.179641|4.097953|4.792125|9.311798|9.458423|4.787706|5.405080|3.180479|8.804710|17.580344|6.798795|0.039060|0.044612|0.041399|0.042276|0.039956|0.041270|0.046048|0.050657|0.045858|0.053011|0.045636|0.048118|0.040106|0.040323|0.063637|0.078738|0.115373|0.078258|0.173744|0.500000| |1.440858|1.464397|1.446681|10.323713|1.481021|2.019976|2.001889|1.465079|1.626300|1.733177|2.477426|1.660987|1.482694|2.079089|3.808887|3.114464|2.729959|2.826944|3.464141|3.664411|6.449831|7.647531|4.282269|5.382164|3.132001|8.836244|17.551122|6.860169|0.037578|0.042719|0.039222|0.039339|0.038567|0.039182|0.043883|0.047623|0.044980|0.051479|0.045484|0.047198|0.039276|0.039566|0.059891|0.069360|0.088202|0.079879|0.212504|0.300722|0.500000| |1.519216|1.568561|1.560474|11.313275|1.616735|2.177746|2.198482|1.628533|1.842451|1.965270|2.777584|1.819375|1.617254|2.351938|4.215639|3.652477|3.283556|3.443241|4.336358|4.507128|7.845502|9.622187|5.455396|6.593299|3.765544|8.804891|17.565886|5.475713|0.039427|0.044887|0.041179|0.042244|0.042683|0.043495|0.049968|0.054324|0.050456|0.059361|0.049509|0.051221|0.042342|0.043214|0.070681|0.082920|0.105068|0.093175|0.214380|0.300852|0.300869|0.500000| |1.591070|1.582621|1.543729|10.733722|1.551400|2.159842|2.065031|1.478261|1.614837|1.723380|2.536290|1.734997|1.538344|2.150842|4.083549|3.116438|2.737726|2.835829|3.471322|3.667324|6.444663|7.647052|4.293338|5.398568|3.140108|8.835532|6.858846|17.550671|0.041366|0.047875|0.043468|0.042097|0.038710|0.039479|0.042838|0.047428|0.044692|0.050151|0.047397|0.050402|0.041251|0.040529|0.058867|0.069613|0.088256|0.080071|0.212552|0.168437|0.205572|0.140553|0.500000| |1.690758|1.688200|1.666616|11.533446|1.638102|2.274021|2.154921|1.545973|1.692022|1.775811|2.610095|1.770084|1.580009|2.219444|4.165982|3.266397|2.914649|3.192246|4.109708|4.798609|9.296465|9.457101|4.802954|5.421349|3.188760|8.804986|6.800110|17.579514|0.043474|0.050739|0.046619|0.045839|0.040116|0.041621|0.044817|0.050413|0.045544|0.051530|0.047609|0.051605|0.042262|0.041364|0.062382|0.079109|0.115495|0.078432|0.173764|0.201238|0.168513|0.139390|0.300697|0.500000| 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