Version2.1 2020-12-17T03:26:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2N)c3ccccc3Cl)c4ccccc4)C C11329666 RHF 6-31G(d) (6D,7F) Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2N)c3ccccc3Cl)c4ccccc4)C C01[X(C23H20Cl1N7O1S1)] 153 C1 543 N#Cc1c(NC(=O)CSc2nnc(n2N)c2ccccc2Cl)n(c(c1C)C)c1ccccc1 N#Cc1c(NC(=O)CSc2nnc(n2N)c2ccccc2Cl)n(c(c1C)C)c1ccccc1 Cc1n(c2ccccc2)c(NC(=O)CSc3nnc(n3N)c4ccccc4Cl)c(C#N)c1C InChIKey=OLVCBEJZOWSNQC-UHFFFAOYSA-N InChI=1S/C23H20ClN7OS/c1-14-15(2)30(16-8-4-3-5-9-16)21(18(14)12-25)27-20(32)13-33-23-29-28-22(31(23)26)17-10-6-7-11-19(17)24/h3-11H,13,26H2,1-2H3,(H,27,32) InChI=1/C23H20ClN7OS/c1-14-15(2)30(16-8-4-3-5-9-16)21(18(14)12-25)27-20(32)13-33-23-29-28-22(31(23)26)17-10-6-7-11-19(17)24/h3-11H,13,26H2,1-2H3,(H,27,32)/f/h27H Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2N)c3ccccc3Cl)c4ccccc4)C C01[X(C23H20Cl1N7O1S1)] 153 C01 543 N#Cc1c(NC(=O)CSc2nnc(n2N)c2ccccc2Cl)n(c(c1C)C)c1ccccc1 N#C[C]1[C](=C([N]([C]1NC(=O)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][CH][CH]1)C)C CC1=C(C)N([C]2[CH][CH][CH][CH][CH]2)[C](NC(=O)CS[C]3[N]N=C([C]4[CH][CH][CH][CH][C]4Cl)N3N)[C]1C#N InChIKey=OLVCBEJZOWSNQC-UHFFFAOYSA-N InChI=1S/C23H20ClN7OS/c1-14-15(2)30(16-8-4-3-5-9-16)21(18(14)12-25)27-20(32)13-33-23-29-28-22(31(23)26)17-10-6-7-11-19(17)24/h3-11H,13,26H2,1-2H3,(H,27,32) InChI=1/C23H20ClN7OS/c1-14-15(2)30(16-8-4-3-5-9-16)21(18(14)12-25)27-20(32)13-33-23-29-28-22(31(23)26)17-10-6-7-11-19(17)24/h3-11H,13,26H2,1-2H3,(H,27,32)/f/h27H 3393.2006845834 -2195.5686066 1-A 26248.6817 124 419 543 |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| -104.83336 -91.97766 -20.55761 -15.66675 -15.63359 -15.62472 -15.62024 -15.57825 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699.06 702.29 741.21 782.18 785.47 825.54 829.20 832.65 915.27 937.69 953.94 968.51 1007.03 1041.74 1048.15 1061.69 1091.06 1117.32 1119.24 1123.97 1156.32 1179.24 1197.98 1203.65 1232.62 1244.84 1267.12 1294.77 1378.86 1412.50 1428.83 1460.67 1472.24 1519.21 1534.34 1554.81 1564.91 1572.14 1594.15 1604.67 1619.52 1625.26 1630.48 1636.97 1650.56 1652.97 1667.06 1695.22 1696.40 1711.38 1733.94 1751.99 1761.38 1789.90 1803.08 1850.18 1861.95 1869.36 1877.26 1904.87 1918.49 1949.06 1994.97 2048.34 2108.94 2113.05 2134.63 2142.77 2167.11 2202.99 2257.28 2276.30 2298.15 2300.53 2301.58 2326.58 2330.75 2340.08 2346.22 2354.86 2362.14 2367.92 2389.77 2416.29 2432.29 2505.83 2524.07 2554.30 2572.24 2595.03 2601.69 2610.49 2676.72 2857.78 3733.84 4618.21 4627.18 4691.15 4699.90 4700.76 4739.01 4771.82 4777.77 4840.08 4851.15 4854.80 4869.34 4873.52 4882.79 4894.39 4901.37 4908.14 5383.23 5532.48 5538.61 0.432974 0.462393 0.463337 0.366451 -2195.135633 -2195.106214 -2195.105269 -2195.202155 3.249572D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2N)c3ccccc3Cl)c4ccccc4)C C11329666 RHF 6-31G(d) (6D,10F) C1 477.113858 |X|Y|Z| 148.829469 57.079916 28.988556 62.680571 26 6 7 16 20 5 1 |36.858105| |12.684557|36.858105| |7.375695|14.021278|36.858105| |5.150431|8.553921|13.760339|53.358707| |5.143566|8.435203|8.538338|19.121702|36.858105| |7.327048|13.294920|8.528768|11.779035|14.007002|36.858105| |6.035042|7.426535|5.255396|7.241189|7.707192|13.328959|36.858105| |4.847262|5.261763|4.011675|5.517158|5.406519|7.421615|16.745107|53.358707| |3.788084|5.244442|5.335570|10.725801|13.613991|7.647654|6.230038|6.748589|53.358707| |3.230104|4.196250|4.296970|7.949337|7.846830|5.568306|4.989262|5.827155|18.967569|36.858105| |3.258305|4.181256|4.341421|7.705482|6.832503|5.220906|4.591423|5.373902|11.499068|15.969973|73.516695| |2.627863|3.220103|3.257602|5.616729|5.094488|4.066635|3.960716|4.989925|10.769775|12.572025|14.170636|36.858105| |2.245909|2.647707|2.690651|4.404280|3.701177|3.152966|3.106577|4.028249|6.514659|7.002828|11.823567|10.514230|388.023441| |1.935147|2.228043|2.249392|3.593505|2.974401|2.609345|2.629793|3.504259|5.102345|4.693623|7.521431|7.120868|77.157150|36.858105| |1.902372|2.186429|2.200703|3.513242|2.920068|2.567742|2.605303|3.492700|5.050176|4.335416|6.624898|6.609881|49.478235|14.864777|53.358707| |1.678328|1.892512|1.901146|2.966992|2.416379|2.175618|2.220140|3.012209|3.994141|3.309296|5.266475|4.486228|35.068761|8.913096|18.945003|53.358707| |1.599738|1.791658|1.801903|2.787921|2.247817|2.038808|2.076408|2.819047|3.643663|3.080964|5.092466|4.019525|35.226847|8.855950|12.084314|20.238222|36.858105| |1.720897|1.943708|1.959879|3.058125|2.476502|2.225224|2.252416|3.033143|4.052025|3.591780|6.060272|4.768485|49.715199|14.036851|11.968661|11.980966|13.955220|53.358707| |1.649502|1.845056|1.860561|2.863472|2.288917|2.082680|2.103569|2.834556|3.634977|3.228645|5.724522|3.961734|42.540620|7.698164|7.390024|7.426047|7.786064|18.787041|53.358707| |1.426695|1.575243|1.582003|2.407310|1.915079|1.764381|1.800498|2.459017|3.017745|2.493097|4.204680|3.067176|26.004065|5.308232|7.234857|10.568428|12.886076|10.282948|8.570887|36.858105| |1.367490|1.494958|1.486662|2.238196|1.788336|1.672621|1.729682|2.391863|2.788111|2.260852|3.803242|2.731312|22.131662|4.244627|6.023654|8.388239|7.732983|7.307374|6.436107|13.702409|36.858105| |1.245444|1.349442|1.342713|2.001357|1.583388|1.492643|1.540564|2.132159|2.427781|1.945963|3.309761|2.282592|18.252018|3.274619|4.576121|5.873226|5.082215|5.427141|5.151766|7.889238|13.775958|36.858105| |1.184495|1.282690|1.285333|1.913012|1.497156|1.406810|1.437471|1.974780|2.280064|1.830114|3.144671|2.118972|17.128324|2.997200|4.093579|5.089117|4.467781|5.000300|4.954283|6.836501|7.962458|13.765230|36.858105| |1.220637|1.330373|1.343542|2.012393|1.566647|1.457789|1.474943|2.008776|2.396459|1.943110|3.353721|2.259992|18.698063|3.300616|4.409133|5.466161|5.026185|5.687128|5.733141|7.887875|6.892194|7.941522|13.763793|36.858105| |1.334954|1.469226|1.487735|2.253528|1.764387|1.624182|1.638657|2.222086|2.741135|2.256274|3.869652|2.692930|22.933412|4.301088|5.659512|7.321129|7.541796|7.976572|7.682800|13.704317|7.982840|6.895287|7.965084|13.778741|36.858105| |1.367041|1.516063|1.556941|2.375895|1.833996|1.665018|1.649847|2.205682|2.848348|2.368636|4.110660|2.798111|24.402472|4.363841|5.495597|6.428183|6.121995|7.758908|7.807863|6.970317|4.751764|4.227534|4.785565|7.093079|10.917634|448.794386| |3.786827|5.278827|7.610308|18.131983|7.694054|5.313537|3.884943|4.329686|8.821516|5.414214|9.396886|4.067243|23.296701|2.692273|3.578793|3.028321|2.093572|3.125268|2.921280|1.806649|1.659320|1.485122|1.431821|1.521123|1.709704|14.745497|36.858105| |3.306001|4.316603|5.761516|10.660291|5.662896|4.299156|3.341478|3.838728|7.085859|4.311609|7.130816|3.580813|20.560797|2.502652|3.418666|2.934463|2.005391|2.928622|2.709431|1.743342|1.606124|1.443658|1.394339|1.479461|1.655637|14.274636|13.744021|36.858105| |2.688349|3.313060|4.165929|7.005907|4.127010|3.305651|2.715412|3.220226|5.531687|3.658485|6.175813|3.226617|19.436435|2.418629|3.302619|2.877832|1.978105|2.872186|2.666471|1.732773|1.584647|1.431377|1.395309|1.491594|1.667154|14.599708|7.949347|13.758027|36.858105| |2.473946|3.005719|3.721028|6.181077|3.729696|3.013086|2.513796|3.009621|5.107014|3.629618|6.398954|3.218908|20.391147|2.496272|3.328320|2.908337|2.033222|2.993281|2.817006|1.783569|1.613235|1.458934|1.434040|1.547939|1.735468|15.490997|6.889785|7.939701|13.742743|36.858105| |2.658129|3.282144|4.105483|7.001451|4.169355|3.308400|2.723706|3.231107|5.658414|4.219232|7.887484|3.560079|23.055216|2.684974|3.476662|3.000442|2.125706|3.204701|3.057638|1.851814|1.667478|1.502006|1.475068|1.595953|1.798177|16.097679|7.960257|6.874434|7.935945|13.751032|36.858105| |3.250595|4.248860|5.604347|10.636879|5.770717|4.304468|3.356548|3.856803|7.352615|5.324089|10.251086|4.052425|24.999761|2.800691|3.611477|3.063810|2.159213|3.283204|3.122885|1.864412|1.692276|1.516000|1.473742|1.580929|1.783499|15.662944|13.755677|7.916660|6.859963|7.927567|13.744538|36.858105| |5.809660|7.338220|12.714363|10.338990|5.218351|5.129123|3.756721|4.199210|5.288706|3.355128|6.150257|2.686106|16.477746|1.974412|2.626922|2.309390|1.621023|2.385261|2.287234|1.441757|1.354803|1.234893|1.191545|1.247779|1.371745|11.602079|6.375125|5.381083|4.175568|3.773116|4.071706|5.164763|36.858105| |17.551180|8.877981|5.823362|6.069541|4.630577|6.501378|5.984935|6.853046|4.842162|3.158627|5.798391|2.580236|16.019398|1.929217|2.556495|2.261585|1.596173|2.349538|2.271873|1.427170|1.371036|1.250021|1.188022|1.222207|1.334682|10.936326|3.387363|2.921838|2.434537|2.292778|2.498860|3.035729|4.766781|0.500000| |17.550667|8.879981|5.789479|6.056680|4.634106|6.537660|6.058672|6.952709|4.857436|3.007485|5.246773|2.517032|15.175728|1.874424|2.538402|2.250732|1.566479|2.271401|2.163795|1.400748|1.351520|1.232300|1.167689|1.197378|1.306018|10.657768|3.384297|3.075539|2.522143|2.293227|2.413981|2.885160|4.716811|0.302554|0.500000| |17.602445|8.855650|6.907775|6.359237|4.329557|5.464615|4.523154|5.173724|4.484176|2.865209|5.191439|2.365837|14.635949|1.786061|2.388249|2.123933|1.493251|2.180299|2.100224|1.340494|1.283367|1.175001|1.123336|1.159505|1.263302|10.435359|3.626520|3.226113|2.662094|2.454267|2.618036|3.149050|6.530775|0.302087|0.302229|0.500000| |3.488465|4.607021|4.575054|8.448016|9.253507|6.485383|5.845696|6.674465|26.021764|9.337291|10.852936|7.628504|31.736148|3.770254|5.337296|4.204509|2.743537|4.048896|3.553963|2.264926|2.108454|1.828878|1.705153|1.781852|2.037651|16.796726|5.398122|4.852478|3.870002|3.474641|3.662013|4.456295|3.465703|0.090235|0.094714|0.084662|0.500000| |2.474052|3.025143|3.138641|5.461307|4.710910|3.706375|3.519808|4.415665|9.693742|8.874839|10.946278|17.618258|56.440027|6.783822|9.624489|6.445410|4.068253|6.265540|5.069759|3.096885|2.729240|2.284078|2.133313|2.291377|2.741721|23.225463|4.172128|3.855894|3.555213|3.511261|3.746776|4.100939|2.637473|0.066422|0.066285|0.062675|0.208102|0.500000| |2.612000|3.139475|3.064025|5.095884|4.758674|4.040750|4.203083|5.513783|9.612318|8.878142|10.980036|17.608283|56.412644|6.717531|9.309111|6.354512|4.058369|6.288836|5.152293|3.104770|2.843616|2.357888|2.147531|2.248872|2.658911|21.362917|3.543098|3.194672|2.857616|2.789455|3.014018|3.416490|2.516791|0.071588|0.070748|0.064646|0.210669|0.303056|0.500000| |1.717434|1.915512|1.912958|2.928944|2.364856|2.173714|2.219128|3.009919|3.736065|3.355180|6.048685|4.040141|44.237966|6.975856|6.742119|6.462222|6.158463|13.226054|25.912120|5.113930|4.228080|3.453676|3.257779|3.602747|4.507158|35.507164|2.161534|1.980371|1.924951|2.025352|2.220603|2.307048|1.716960|0.048658|0.045886|0.044421|0.073872|0.101320|0.108940|0.500000| |1.648423|1.850995|1.888524|2.916388|2.297006|2.070674|2.057877|2.740433|3.624923|3.240431|5.862225|3.875386|42.290369|6.754316|6.601987|6.419227|6.210995|13.206336|25.919981|5.219392|3.963423|3.314583|3.305762|3.923729|5.146204|48.549079|2.218512|2.051763|2.040821|2.191112|2.397749|2.415619|1.718272|0.046240|0.043867|0.043059|0.071470|0.102685|0.099083|0.322020|0.500000| |1.424836|1.556839|1.536195|2.312191|1.867555|1.755803|1.836526|2.561728|2.925415|2.358891|3.924440|2.873971|22.685365|4.362716|6.418988|8.858215|7.244966|7.063502|5.998727|8.967858|17.743272|8.915522|5.654854|4.964081|5.677419|31.496819|1.697372|1.640961|1.603600|1.618030|1.672425|1.714624|1.389972|0.039703|0.039284|0.036961|0.061982|0.079090|0.085341|0.114298|0.101842|0.500000| |1.205487|1.298012|1.284958|1.903072|1.507423|1.433012|1.488413|2.073010|2.295082|1.821197|3.095717|2.112514|16.548246|2.890015|4.075133|5.060062|4.144969|4.606024|4.390768|5.628891|8.932367|17.730332|8.907320|5.645362|4.964611|27.404827|1.403467|1.366542|1.349702|1.367897|1.405181|1.424017|1.182579|0.033647|0.033260|0.031589|0.048166|0.058483|0.061212|0.084269|0.079173|0.215005|0.500000| |1.111351|1.196726|1.198600|1.772619|1.380792|1.304375|1.332536|1.832493|2.083421|1.659550|2.864050|1.893004|15.113309|2.565043|3.502556|4.216497|3.568322|4.154856|4.176289|4.933577|5.653116|8.906708|17.724097|8.945089|5.664037|31.761572|1.325563|1.293996|1.296807|1.331723|1.366336|1.362901|1.116763|0.030981|0.030467|0.029363|0.043229|0.052902|0.053267|0.077890|0.078897|0.124141|0.214161|0.500000| |1.166612|1.268690|1.286764|1.920910|1.482643|1.379873|1.387813|1.882886|2.249699|1.817978|3.161831|2.082167|17.159754|2.924223|3.873408|4.616549|4.095422|4.898463|5.067902|5.634397|4.964875|5.643450|8.895074|17.752735|8.952543|54.696002|1.459450|1.422576|1.443846|1.506583|1.550625|1.524210|1.203373|0.032433|0.031731|0.030914|0.046255|0.058809|0.057007|0.089404|0.100330|0.107763|0.123986|0.214922|0.500000| |3.468766|4.491644|5.775906|9.828857|5.580855|4.440349|3.471165|3.986631|6.812394|3.953029|6.379552|3.356326|18.990772|2.364206|3.284708|2.838508|1.923099|2.773068|2.552085|1.679173|1.562564|1.407154|1.352485|1.424297|1.586063|13.497674|8.933922|17.720476|8.889063|5.639032|4.953068|5.643825|5.287146|0.083225|0.091994|0.093737|0.136872|0.100150|0.085980|0.051923|0.053133|0.044609|0.037194|0.034936|0.037953|0.500000| |2.449706|2.932532|3.558429|5.681592|3.509949|2.918686|2.461216|2.963820|4.751304|3.141359|5.249946|2.874675|17.468634|2.241019|3.106684|2.748641|1.880437|2.688410|2.488144|1.662166|1.527603|1.386893|1.353868|1.443492|1.603918|13.994238|5.652668|8.928575|17.723055|8.904874|5.643268|4.945674|3.616994|0.061596|0.064955|0.067760|0.095580|0.088697|0.072197|0.049653|0.052676|0.042911|0.036417|0.035060|0.038892|0.214429|0.500000| |2.176038|2.572120|3.086462|4.920170|3.091383|2.577051|2.206572|2.684917|4.288063|3.108232|5.496021|2.864426|18.738875|2.353375|3.144599|2.796106|1.966636|2.871163|2.716070|1.744054|1.573830|1.432242|1.418522|1.537807|1.716500|15.477184|4.960922|5.647448|8.915022|17.720111|8.916408|5.642136|3.172164|0.056503|0.056521|0.060273|0.082615|0.087122|0.069694|0.053792|0.059009|0.043550|0.037249|0.036693|0.041847|0.123991|0.214746|0.500000| |2.409143|2.894365|3.491430|5.676988|3.556479|2.921961|2.472203|2.978957|4.896116|3.824471|7.402307|3.324254|22.849362|2.655856|3.377383|2.947096|2.123183|3.228560|3.136786|1.862741|1.667007|1.507364|1.491719|1.624874|1.829313|16.608408|5.659387|4.953379|5.643959|8.911207|17.725349|8.933004|3.497729|0.064035|0.060832|0.066098|0.088599|0.095829|0.078259|0.063115|0.069349|0.046091|0.039043|0.038418|0.044107|0.107537|0.124062|0.214857|0.500000| |3.355617|4.357192|5.497039|9.800868|5.778397|4.454060|3.504523|4.026461|7.271984|5.681174|12.347482|4.147735|26.627574|2.869977|3.613223|3.061225|2.186483|3.379796|3.268247|1.887709|1.713658|1.534195|1.490434|1.598163|1.803618|15.799536|8.947606|5.647234|4.948088|5.634024|8.875803|17.750850|4.926075|0.089516|0.081293|0.089436|0.118630|0.110931|0.096923|0.067986|0.070396|0.048243|0.040025|0.038269|0.042762|0.124440|0.107449|0.123903|0.214210|0.500000| |4.762632|5.791904|8.853249|9.086058|4.681308|4.439601|3.367248|3.834288|4.980412|3.127748|5.580712|2.573272|15.696559|1.914829|2.575869|2.274520|1.587654|2.315437|2.206369|1.415139|1.329711|1.214028|1.173181|1.229100|1.349469|11.434547|6.341429|6.133338|4.731542|4.047619|4.105511|4.922720|17.556833|0.108988|0.115838|0.146631|0.093384|0.071708|0.067030|0.045655|0.046064|0.037847|0.032297|0.030572|0.032973|0.175001|0.115962|0.094449|0.096149|0.122562|0.500000| |4.723523|5.773243|8.877069|9.208256|4.723413|4.452588|3.371822|3.835459|5.017644|3.334959|6.326936|2.666740|16.783694|1.989150|2.615063|2.301901|1.629702|2.415807|2.337228|1.451381|1.356198|1.237642|1.200108|1.262882|1.389386|11.852821|6.427738|5.164010|4.242060|4.069778|4.606590|5.870558|17.559205|0.116128|0.107632|0.144106|0.089947|0.072580|0.068349|0.048712|0.049173|0.038448|0.032822|0.031246|0.033941|0.130922|0.099937|0.094817|0.111303|0.159683|0.302332|0.500000| |6.573113|6.917173|8.953285|7.642825|4.374298|4.646945|3.582055|4.081927|4.553192|2.935004|5.393577|2.400794|14.950480|1.811167|2.411785|2.140252|1.507641|2.209072|2.129875|1.351218|1.278098|1.170596|1.129084|1.177039|1.286412|10.811354|4.705894|4.162357|3.401138|3.121925|3.332675|4.039566|17.623379|0.147380|0.144571|0.238051|0.084411|0.065025|0.063479|0.044567|0.044273|0.036467|0.031262|0.029492|0.031558|0.116982|0.084691|0.075231|0.082270|0.110696|0.302080|0.302103|0.500000| 2193.496149 -11951.559534 4403.243934 -233.950138 -5588.769589 3393.200929 -2195.568661 2.000945 40B0E00000000013 451D3AF7047B16A3 449E2C59D313B445 41FF551D1FFFFFFB B7C16C2614EA0800 4438D6CDC0172354