Version2.2 2021-02-09T07:28:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1ccccc1N2CC(=O)C(=C2N)c3nc(cs3)c4ccc(cc4)OC C09423304 RHF 6-31G(d) (6D,7F) CC(C)c1ccccc1N2CC(=O)C(=C2N)c3nc(cs3)c4ccc(cc4)OC C01[X(C23H23N3O2S1)] 150 C1 485 COc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccccc1C(C)C COc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccccc1C(C)C COc1ccc(cc1)c2csc(n2)C3=C(N)N(CC3=O)c4ccccc4C(C)C InChIKey=LRJNPSIWBVUOEP-UHFFFAOYSA-N InChI=1S/C23H23N3O2S/c1-14(2)17-6-4-5-7-19(17)26-12-20(27)21(22(26)24)23-25-18(13-29-23)15-8-10-16(28-3)11-9-15/h4-11,13-14H,12,24H2,1-3H3 InChI=1/C23H23N3O2S/c1-14(2)17-6-4-5-7-19(17)26-12-20(27)21(22(26)24)23-25-18(13-29-23)15-8-10-16(28-3)11-9-15/h4-11,13-14H,12,24H2,1-3H3 CC(C)c1ccccc1N2CC(=O)C(=C2N)c3nc(cs3)c4ccc(cc4)OC C01[X(C23H23N3O2S1)] 150 C01 485 COc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccccc1C(C)C CO[C]1[CH][CH][C]([CH][CH]1)[C]1=CSC(=[N]1)[C]1[C](=O)C[N@]([C]1N)[C]1[CH][CH][CH][CH][C]1C(C)C CO[C]1[CH][CH][C]([CH][CH]1)c2csc(n2)[C]3[C](N)N(CC3=O)[C]4[CH][CH][CH][CH][C]4C(C)C InChIKey=LRJNPSIWBVUOEP-UHFFFAOYSA-N InChI=1S/C23H23N3O2S/c1-14(2)17-6-4-5-7-19(17)26-12-20(27)21(22(26)24)23-25-18(13-29-23)15-8-10-16(28-3)11-9-15/h4-11,13-14H,12,24H2,1-3H3 InChI=1/C23H23N3O2S/c1-14(2)17-6-4-5-7-19(17)26-12-20(27)21(22(26)24)23-25-18(13-29-23)15-8-10-16(28-3)11-9-15/h4-11,13-14H,12,24H2,1-3H3 2718.7626016458 -1594.938811 1-A 19266.1279 107 378 485 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.96299 -20.57967 -20.50995 -15.60947 -15.60721 -15.54308 -11.36052 -11.30937 -11.30503 -11.29236 -11.28692 -11.27500 -11.26808 -11.26280 -11.25999 -11.25535 -11.25461 -11.25046 -11.24945 -11.24910 -11.24153 -11.22845 -11.22769 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1367.53 1381.48 1389.61 1437.44 1453.63 1463.16 1502.35 1533.87 1569.27 1580.48 1583.28 1595.18 1612.07 1622.94 1634.82 1670.56 1680.85 1712.00 1730.27 1740.08 1748.23 1761.45 1764.98 1833.65 1843.50 1853.35 1855.33 1862.44 1877.68 1884.70 1907.03 1909.84 1917.84 1925.08 1975.75 2030.66 2055.35 2057.61 2073.08 2121.02 2143.72 2162.67 2205.20 2238.49 2266.29 2266.92 2325.17 2338.10 2346.25 2347.13 2357.60 2371.65 2373.69 2375.49 2389.33 2393.05 2396.98 2411.16 2439.73 2486.56 2515.79 2550.59 2558.56 2598.66 2621.44 2633.53 2842.15 4608.43 4612.17 4615.75 4662.75 4682.54 4699.36 4700.20 4702.33 4710.52 4725.52 4730.27 4783.04 4837.93 4844.28 4852.47 4867.07 4874.41 4883.17 4895.85 4907.96 4975.28 5520.62 5694.49 0.449283 0.474866 0.475810 0.389237 -1594.489527 -1594.463945 -1594.463001 -1594.549574 2.903673D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE CC(C)c1ccccc1N2CC(=O)C(=C2N)c3nc(cs3)c4ccc(cc4)OC C09423304 RHF 6-31G(d) (6D,10F) C1 405.151099 |X|Y|Z| 128.177556 42.598510 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|3.351296|4.137712|3.567788|4.167653|3.241381|2.987641|3.310612|4.322119|5.223502|11.384908|7.997644|13.166987|14.060411|36.858105| |3.842715|5.163362|4.361067|5.582915|4.101686|3.730154|4.194606|5.843590|7.700789|19.148637|8.288248|8.336669|9.791023|13.762853|36.858105| |3.495157|4.774568|4.485651|5.279782|4.115838|3.806273|4.237310|5.563541|6.691421|11.146824|5.345973|5.295654|7.139108|7.776553|14.212119|53.358707| |2.755005|3.292784|3.033648|3.247039|2.661477|2.489335|2.719156|3.353794|3.816878|7.037635|5.015614|7.404827|10.997538|13.080049|7.474346|8.362010|36.858105| |2.557714|2.947125|2.748482|2.813493|2.346974|2.183863|2.338700|2.797577|3.170053|5.581731|4.240221|6.192019|10.740176|7.883881|5.227505|6.082820|14.914928|53.358707| |2.184741|2.485076|2.388201|2.394534|2.055711|1.938480|2.069055|2.414301|2.654445|4.424032|3.274533|4.326473|7.663330|5.272009|4.028553|5.100890|8.599685|18.783390|36.858105| |2.074470|2.389008|2.327025|2.357985|2.048324|1.958464|2.110291|2.453536|2.638488|4.306731|3.058753|3.854540|6.542361|4.909652|4.004969|5.389938|7.792162|11.280072|14.155408|36.858105| |2.337065|2.782947|2.673696|2.838782|2.426775|2.336649|2.577648|3.091253|3.309922|5.542474|3.717537|4.644137|7.251305|6.745822|5.633224|7.862095|10.840705|10.182510|7.535387|11.016461|388.023441| |1.980506|2.191064|2.120887|2.083534|1.816037|1.711020|1.803188|2.062476|2.255924|3.655346|2.767321|3.519520|6.549593|3.915957|3.149412|4.005616|5.327952|10.568517|12.876234|7.534393|34.009501|36.858105| |2.001562|2.167579|2.066379|2.040556|1.777082|1.667034|1.748287|1.995387|2.194158|3.558902|2.795312|3.572586|7.026436|3.697973|2.959246|3.654954|4.625193|9.070737|7.647557|5.094412|27.322253|13.629772|36.858105| |1.801892|1.916646|1.842977|1.800852|1.591617|1.497202|1.558071|1.750919|1.908639|3.019512|2.366995|2.891751|5.673427|2.931369|2.448514|3.072908|3.468912|6.134904|5.064849|3.873713|21.604918|7.893116|13.844847|36.858105| |1.636184|1.743630|1.703523|1.646360|1.471314|1.390824|1.443506|1.606112|1.734801|2.698727|2.070466|2.465087|4.698508|2.555591|2.194006|2.823778|3.027460|5.114415|4.451851|3.658522|20.015534|6.803875|7.928638|13.679505|36.858105| |1.623664|1.754433|1.732501|1.667056|1.491797|1.414611|1.472227|1.638407|1.762775|2.736604|2.056630|2.444341|4.542584|2.620290|2.264936|2.971962|3.195357|5.335163|5.029925|4.300983|22.193549|7.864578|6.876671|7.940090|13.746581|36.858105| |1.768125|1.944255|1.917202|1.855011|1.643752|1.557481|1.632044|1.836714|1.984103|3.126225|2.325005|2.824428|5.170368|3.135488|2.657748|3.496613|4.047194|6.989095|7.597359|6.243099|28.645862|13.754966|7.989454|6.915764|7.947820|13.721668|36.858105| |1.502759|1.581166|1.548445|1.492906|1.346889|1.275891|1.317650|1.451963|1.560118|2.393298|1.839672|2.141041|4.083495|2.184955|1.912894|2.471439|2.505107|4.074581|3.386945|2.909991|16.691202|4.594619|5.295615|8.193489|14.120976|7.867741|5.200465|73.516695| |1.377335|1.449665|1.433327|1.375017|1.251356|1.190321|1.226712|1.341274|1.431185|2.169347|1.646979|1.885948|3.541629|1.943659|1.732091|2.271302|2.215664|3.503136|2.930967|2.630570|15.218085|3.778698|3.988749|5.260457|8.018532|6.731600|4.518033|24.231077|36.858105| |17.551779|8.723393|6.805787|6.709078|6.557562|4.574756|3.726809|3.752951|4.642186|5.415343|3.703205|3.006511|4.769288|2.879084|3.305394|4.243583|2.422812|3.065509|1.961766|1.884681|15.048129|1.789551|1.800230|1.636326|1.500559|1.493491|1.617390|2.466258|1.281037|0.500000| |17.551281|8.798823|6.883836|5.490462|4.615503|3.495586|3.100994|3.324313|4.247257|5.578249|4.003252|3.378583|5.418008|3.185096|3.511204|4.361583|2.687926|3.478984|2.190352|2.054325|16.099860|2.013620|2.052529|1.859916|1.686411|1.663936|1.800527|2.761885|1.420953|0.301917|0.500000| |17.559373|8.744889|5.470212|6.899876|5.623358|4.246735|3.800409|4.129936|5.364645|6.704103|5.030914|3.810767|6.031062|3.412590|3.827937|4.563123|2.761374|3.496282|2.177632|2.055739|16.463586|1.977406|2.019729|1.817279|1.637576|1.613767|1.753565|2.676898|1.374029|0.301796|0.301382|0.500000| |8.958826|17.606047|8.971962|8.983498|5.609145|4.189750|3.974782|4.768721|7.312132|10.687478|6.475795|5.154920|7.363866|5.140225|6.336818|7.335136|3.926593|4.762253|2.854280|2.693270|22.380587|2.486550|2.468825|2.148962|1.930497|1.937416|2.166495|3.081812|1.574590|0.173782|0.216661|0.212673|0.500000| |6.782432|8.720039|17.552095|6.726368|6.556921|4.581230|3.737149|3.765737|4.660434|5.424596|3.327178|2.880794|4.452566|3.021430|3.638247|5.176682|2.616114|3.247299|2.112446|2.077941|16.854738|1.895939|1.848969|1.668049|1.554106|1.580645|1.734470|2.532090|1.327494|0.200420|0.168263|0.138937|0.173867|0.500000| |5.470291|8.744803|17.551661|6.875725|5.574970|4.222354|3.791303|4.130145|5.374992|6.711333|3.829409|3.429969|5.126204|3.843571|4.865373|7.386016|3.309614|3.996134|2.566224|2.543506|21.210461|2.240669|2.142145|1.894715|1.761444|1.813562|2.030249|2.825912|1.475585|0.139029|0.140835|0.122337|0.213761|0.301584|0.500000| |6.901944|8.797318|17.552696|5.488783|4.612229|3.494505|3.101149|3.324683|4.248225|5.568957|3.542564|3.199441|4.967971|3.363360|3.888444|5.329735|2.941039|3.732856|2.393187|2.297260|18.235984|2.159548|2.119842|1.902916|1.758807|1.780421|1.957347|2.849389|1.481651|0.169644|0.207361|0.140840|0.216311|0.301844|0.301705|0.500000| |6.429576|7.015794|6.392874|8.912078|17.724248|8.983464|5.661590|4.979724|5.664204|5.654768|3.494721|2.828150|4.375915|2.848886|3.473801|4.780263|2.401081|2.938571|1.909993|1.894762|15.627294|1.709851|1.679511|1.518030|1.409339|1.425957|1.559472|2.306837|1.209417|0.218757|0.136141|0.153704|0.141203|0.217366|0.151869|0.135956|0.500000| |3.748234|4.085700|3.741761|5.613135|8.943199|17.716850|8.904769|5.664896|4.957709|4.924124|3.080907|2.529100|3.953554|2.558781|3.091257|4.335123|2.188275|2.649731|1.751989|1.774203|14.816164|1.563033|1.524485|1.381347|1.290985|1.312866|1.435782|2.117921|1.116937|0.113953|0.086487|0.101663|0.096394|0.113986|0.101015|0.086449|0.217428|0.500000| |3.103241|3.519792|3.103872|4.899647|5.643365|8.884945|17.726336|8.928146|5.628899|5.699692|3.529321|2.890243|4.462850|2.942390|3.586869|4.979410|2.484043|2.930160|1.933324|1.988223|17.147852|1.694287|1.640188|1.469972|1.368990|1.398307|1.544607|2.229468|1.172363|0.086734|0.073567|0.088206|0.090491|0.086946|0.088021|0.073571|0.124385|0.213854|0.500000| |3.374182|4.063572|3.378614|5.623964|4.979292|5.658938|8.914153|17.717941|8.947079|9.975503|5.673157|4.427449|6.399949|4.560253|5.926426|7.502927|3.553189|3.973680|2.526732|2.594954|23.703906|2.137952|2.059385|1.797640|1.647104|1.684139|1.897061|2.638169|1.369432|0.087518|0.080736|0.098104|0.113729|0.087798|0.098215|0.080745|0.107980|0.124165|0.214469|0.500000| |3.910503|4.349532|3.314146|4.926061|3.884285|3.697902|4.280266|5.856631|6.683833|12.301449|17.575488|8.813722|12.302253|6.147283|6.311912|6.164902|4.276923|5.001703|2.949848|2.800739|24.035559|2.528535|2.562125|2.200308|1.936416|1.919475|2.150679|3.084325|1.560193|0.093613|0.096466|0.124726|0.137187|0.082075|0.090913|0.084107|0.091404|0.086015|0.104164|0.173414|0.500000| |5.409186|5.886942|4.114291|5.698994|4.170845|3.615853|3.807707|4.868746|6.570624|12.291554|17.587229|8.799999|12.342371|6.077110|6.230307|6.087925|4.246519|5.194511|2.993851|2.751879|22.757379|2.612351|2.692158|2.316954|2.021433|1.985158|2.211402|3.222474|1.620247|0.118442|0.134916|0.179670|0.206853|0.097680|0.107894|0.106742|0.101335|0.084323|0.090123|0.128002|0.300340|0.500000| |3.072165|4.032648|3.998831|4.223266|3.455767|3.224948|3.518287|4.345705|4.967330|8.048027|4.406084|4.697485|6.630685|7.048106|9.399098|26.083367|6.669921|6.553211|4.186989|4.615415|50.385562|3.205386|2.834595|2.367637|2.198406|2.354719|2.819274|3.390802|1.759334|0.076900|0.080358|0.081413|0.125890|0.095271|0.135375|0.100749|0.084752|0.077286|0.087116|0.121917|0.105706|0.105568|0.500000| |3.712640|5.248850|5.079561|6.208938|4.895336|4.500301|4.935117|6.325777|7.584885|10.261464|4.836121|4.433292|6.178324|5.735439|9.384999|26.085578|4.664153|4.965897|3.148758|3.311063|32.019316|2.566258|2.371349|2.034264|1.884667|1.975471|2.284210|2.968670|1.545733|0.093793|0.092487|0.096937|0.153502|0.121508|0.177795|0.117055|0.113597|0.102665|0.115034|0.161489|0.116892|0.116817|0.311053|0.500000| |1.871135|2.132560|2.103266|2.114439|1.869686|1.802488|1.935275|2.210445|2.338676|3.704759|2.623272|3.179404|5.458082|3.879756|3.338077|4.616827|5.450861|7.784085|8.732963|17.820931|55.096666|6.509842|4.473308|3.622979|3.607776|4.440948|6.415276|5.155372|2.691698|0.047738|0.051531|0.051388|0.065642|0.052850|0.063756|0.057769|0.048364|0.045799|0.051153|0.064855|0.067816|0.066314|0.109173|0.081213|0.500000| |2.179058|2.352512|2.197470|2.208169|1.901664|1.776251|1.868216|2.154240|2.391618|3.955101|3.205616|4.255460|8.795777|4.211334|3.257291|3.889197|5.111487|10.323483|7.110446|4.772969|27.766847|8.918561|17.750822|8.959295|5.644692|4.956526|5.675522|7.609697|3.333020|0.053895|0.062016|0.061711|0.075409|0.054270|0.062776|0.062467|0.049684|0.044855|0.048433|0.061817|0.081012|0.085950|0.082223|0.069713|0.112395|0.500000| |1.780047|1.865364|1.781004|1.747273|1.549012|1.455848|1.509895|1.689951|1.841920|2.897616|2.305885|2.780813|5.558041|2.731571|2.302253|2.865414|3.108350|5.325581|4.116640|3.257709|19.120206|5.616488|8.911036|17.735899|8.957077|5.662814|4.975765|13.483262|4.873861|0.044922|0.051258|0.050188|0.057921|0.044935|0.050326|0.051220|0.041169|0.037392|0.039588|0.048057|0.059908|0.063508|0.060496|0.053140|0.084544|0.214596|0.500000| |1.507593|1.625189|1.618676|1.549675|1.399211|1.331752|1.382276|1.525447|1.630137|2.497398|1.859700|2.168238|3.987757|2.328462|2.055403|2.735494|2.789220|4.474860|4.110645|3.756104|19.969332|5.633454|4.957610|5.632566|8.865486|17.759888|8.953249|12.467573|7.448355|0.038792|0.042880|0.041487|0.049374|0.041317|0.047121|0.046186|0.037288|0.034506|0.036616|0.043484|0.048482|0.049942|0.060286|0.050989|0.111757|0.107648|0.124148|0.500000| |1.724140|1.912358|1.906785|1.838605|1.637971|1.558928|1.635683|1.834045|1.967650|3.071226|2.237510|2.675450|4.783204|3.042817|2.637193|3.560843|3.942607|6.397481|6.978892|6.836720|30.233581|8.915853|5.658218|4.974490|5.668818|8.983976|17.716071|7.469310|3.925094|0.044051|0.048520|0.047226|0.058752|0.048093|0.056668|0.053794|0.043148|0.039994|0.043127|0.052673|0.057626|0.058727|0.081138|0.064724|0.221413|0.124347|0.107918|0.218751|0.500000| |1.390607|1.468272|1.465318|1.386369|1.262488|1.197394|1.229186|1.341287|1.435513|2.169031|1.631357|1.858943|3.450766|1.935977|1.738357|2.299115|2.210451|3.478968|2.920635|2.643683|15.282063|3.724799|3.792012|4.759475|7.029758|6.730708|4.577834|16.442174|17.554901|0.035967|0.039960|0.038299|0.044243|0.037692|0.042027|0.042247|0.033984|0.031230|0.032574|0.037885|0.042702|0.044650|0.049733|0.043556|0.075508|0.088161|0.119868|0.224412|0.113508|0.500000| 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2718.762797 -1594.938855 2.000930 409F7FFFFFFFFFE5 444774D5BD5B8F56 43CC0F5A9ABEE01A 41B4A305FFFFFFFE 37DC4FBDE1FC4D00 438B0E50BC9E909A