Version2.1 2021-01-09T21:53:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1c(c2n(n1)C(=O)CCC(=O)N2)c3ccc(c(c3)S(=O)(=O)Nc4cccc(c4)C)C C33276698 RHF 6-31G(d) (6D,7F) CCc1c(c2n(n1)C(=O)CCC(=O)N2)c3ccc(c(c3)S(=O)(=O)Nc4cccc(c4)C)C C01[X(C23H24N4O4S1)] 162 C1 532 CCc1nn2c(c1c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C)C)NC(=O)CCC2=O CCc1nn2c(c1c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C)C)NC(=O)CCC2=O CCc1nn2C(=O)CCC(=O)Nc2c1c3ccc(C)c(c3)[S](=O)(=O)Nc4cccc(C)c4 InChIKey=OTZJQXGUOMGSPV-UHFFFAOYSA-N InChI=1S/C23H24N4O4S/c1-4-18-22(23-24-20(28)10-11-21(29)27(23)25-18)16-9-8-15(3)19(13-16)32(30,31)26-17-7-5-6-14(2)12-17/h5-9,12-13,26H,4,10-11H2,1-3H3,(H,24,28) InChI=1/C23H24N4O4S/c1-4-18-22(23-24-20(28)10-11-21(29)27(23)25-18)16-9-8-15(3)19(13-16)32(30,31)26-17-7-5-6-14(2)12-17/h5-9,12-13,26H,4,10-11H2,1-3H3,(H,24,28)/f/h24H CCc1c(c2n(n1)C(=O)CCC(=O)N2)c3ccc(c(c3)S(=O)(=O)Nc4cccc(c4)C)C C01[X(C23H24N4O4S1)] 162 C01 532 CCc1nn2c(c1c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C)C)NC(=O)CCC2=O CC[C]1[N]N2[C]([C]1[C]1[CH][CH][C]([C]([CH]1)S(=O)(=O)N[C]1[CH][CH][CH][C]([CH]1)C)C)NC(=O)CCC2=O CC[C]1[N]N2[C](NC(=O)CCC2=O)[C]1[C]3[CH][CH][C](C)[C]([CH]3)[S](=O)(=O)N[C]4[CH][CH][CH][C](C)[CH]4 InChIKey=OTZJQXGUOMGSPV-UHFFFAOYSA-N InChI=1S/C23H24N4O4S/c1-4-18-22(23-24-20(28)10-11-21(29)27(23)25-18)16-9-8-15(3)19(13-16)32(30,31)26-17-7-5-6-14(2)12-17/h5-9,12-13,26H,4,10-11H2,1-3H3,(H,24,28) InChI=1/C23H24N4O4S/c1-4-18-22(23-24-20(28)10-11-21(29)27(23)25-18)16-9-8-15(3)19(13-16)32(30,31)26-17-7-5-6-14(2)12-17/h5-9,12-13,26H,4,10-11H2,1-3H3,(H,24,28)/f/h24H 3509.7157068075 -1799.652827 1-A 14854.4711 119 413 532 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.21914 -20.56618 -20.56398 -20.55852 -20.55803 -15.66693 -15.63267 -15.61489 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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 9675.5616 19243.7026 24374.2990 0.99973 -0.01687 -0.01612 0.01676 0.99983 -0.00706 0.01624 0.00679 0.99985 1 0.00895 0.00450 0.00355 0.18653 0.09378 0.07404 20.61 32.20 46.33 47.16 61.25 73.13 74.83 82.31 89.56 101.05 158.68 167.58 181.71 194.26 220.61 260.56 267.69 295.37 304.61 323.11 340.56 364.63 373.52 385.06 412.64 451.70 464.23 486.12 506.57 527.77 553.70 586.48 599.93 631.70 647.07 663.45 707.67 717.82 724.60 743.18 773.02 781.92 809.19 849.82 890.19 894.74 926.30 940.41 955.30 976.26 988.85 1025.61 1039.31 1061.72 1111.68 1121.68 1139.90 1164.02 1185.28 1193.55 1211.61 1248.31 1263.95 1290.05 1311.22 1360.72 1361.91 1371.48 1402.30 1459.39 1478.67 1508.43 1516.37 1542.58 1546.99 1563.49 1596.33 1597.82 1599.18 1626.18 1637.76 1655.51 1683.26 1684.61 1692.06 1701.73 1710.70 1733.30 1752.97 1773.70 1781.89 1805.18 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|4.321666|5.185478|8.647860|14.030630|36.858105| |4.321397|5.350676|8.977181|8.653699|13.911987|53.358707| |5.631533|7.871456|14.819478|8.458683|8.506852|19.064242|53.358707| |3.393880|3.990155|5.543823|5.312829|7.525727|18.450127|10.938499|36.858105| |3.226237|3.793837|4.875608|4.318477|5.356640|11.511260|9.753379|16.109717|73.516695| |2.804586|3.148257|4.131076|4.379247|6.265196|10.390152|6.940308|12.596555|14.357396|36.858105| |2.822768|3.034373|3.947172|4.490298|6.441050|8.770912|6.119669|7.395500|9.431562|12.429976|36.858105| |2.874387|3.114255|4.090651|5.180508|7.643302|8.224454|5.850355|5.755700|7.572625|7.570942|12.651886|36.858105| |2.513878|2.672423|3.340141|4.160291|5.395041|5.992069|4.640587|4.270631|6.041364|5.460336|8.004413|15.959547|73.516695| |3.370882|3.809816|5.344009|7.760953|13.722998|10.578320|7.251387|6.125887|7.930546|6.527198|7.774380|13.842481|15.186018|53.358707| 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|2.794499|2.767147|2.794230|3.267668|2.824849|3.254155|3.245783|2.055748|3.319140|1.986992|2.130713|2.477568|4.392438|3.853107|4.381553|5.022446|7.617263|12.599342|7.399031|4.957746|42.087102|7.389951|10.873911|7.725591|4.735490|3.785452|3.192772|3.127726|3.587596|4.539789|3.155713|36.858105| |17.558899|8.804059|5.507520|4.391070|3.497548|4.794338|6.048969|2.895390|5.003145|2.437003|2.434932|2.472860|3.917228|3.871985|4.185846|4.015251|3.470971|3.150522|3.235186|3.679698|19.133352|4.770880|4.667494|3.041414|2.097391|2.115134|1.934639|1.780569|1.765896|1.905455|1.596009|2.655243|0.500000| |17.564938|8.739771|6.784480|6.039729|4.431647|5.619878|6.750227|3.224035|5.300873|2.754318|2.862263|2.999674|4.714324|4.819820|6.079041|5.240969|4.376188|4.080371|4.457918|5.426158|25.102754|6.321595|5.937862|3.783580|2.571051|2.606068|2.320341|2.090327|2.066725|2.268648|1.825402|3.229513|0.301682|0.500000| |17.567524|8.790572|6.853694|5.178019|4.256410|6.072027|7.908736|3.583073|6.123691|2.936831|2.967608|2.922889|4.508553|4.533695|4.444842|3.839161|3.221300|3.018328|3.295123|3.986595|19.906266|5.224917|4.692751|3.137034|2.185496|2.268596|2.072918|1.867855|1.816566|1.949250|1.620078|2.503215|0.301271|0.301212|0.500000| |8.840831|17.557637|8.937830|6.563869|4.661418|6.173854|8.114343|3.486996|5.872369|2.852444|2.758099|2.910337|4.530672|4.887789|6.025643|6.380164|4.716155|3.789250|3.723155|4.411124|20.175441|4.902625|4.698669|3.306590|2.360809|2.396007|2.232241|2.069670|2.040793|2.172003|1.840218|3.023477|0.213191|0.210016|0.173145|0.500000| |8.829889|17.592900|9.075334|5.503875|4.463400|6.787739|10.374210|3.953276|7.047295|3.057595|2.854874|2.843660|4.352788|4.595923|4.431749|4.229679|3.353732|2.899159|2.968613|3.535593|17.199899|4.344016|4.012372|2.853505|2.055083|2.129291|2.012076|1.855212|1.800952|1.889399|1.631982|2.406790|0.212460|0.172571|0.211503|0.303060|0.500000| |2.594391|2.957270|3.823019|4.146642|5.798715|8.786926|6.165951|8.975818|11.703160|17.530407|8.796309|7.255697|9.902763|8.862158|3.339779|2.892664|2.458259|2.332949|2.561159|3.060138|16.236574|4.396805|3.502328|2.972767|2.379078|2.771892|2.935712|2.594541|2.258454|2.187029|1.996911|1.991114|0.063346|0.071125|0.073797|0.076400|0.079753|0.500000| |2.541749|2.802741|3.510867|3.577704|4.697930|7.803069|5.880862|9.195016|13.908395|17.632514|8.818355|5.573946|7.935552|6.514974|2.890400|2.495806|2.152672|2.071678|2.289757|2.715479|14.917306|4.112367|3.272044|2.687639|2.098037|2.413245|2.485509|2.196201|1.946898|1.915410|1.733796|1.789930|0.062310|0.068733|0.074789|0.070558|0.077168|0.304030|0.500000| |2.452329|2.592242|3.226737|3.604794|4.755783|6.454790|4.900171|5.499228|7.785534|8.819067|17.639192|9.135296|13.726654|7.825587|3.087172|2.583610|2.280334|2.281445|2.618979|3.108380|17.742048|5.104784|3.779100|3.228260|2.564758|3.107673|3.212110|2.688422|2.309161|2.273631|1.994310|1.968769|0.059834|0.069230|0.071580|0.066290|0.068412|0.201572|0.222170|0.500000| |3.098154|3.234468|4.196936|4.658219|6.381772|8.959687|6.520659|7.029215|9.322535|8.772312|17.532410|8.929678|11.213467|9.160724|3.743167|2.983761|2.563133|2.553123|2.998070|3.744179|19.845068|5.823326|4.212667|3.433055|2.637338|3.129867|3.050740|2.546575|2.254581|2.291059|1.937162|2.149609|0.073342|0.087374|0.092853|0.079859|0.084080|0.173348|0.200471|0.302715|0.500000| |3.230344|3.615489|4.817088|7.234032|9.437168|7.920144|6.124737|4.695908|6.520151|4.927528|5.723394|9.563953|14.273069|25.942201|6.896846|5.195788|4.251303|4.135950|4.919141|6.554177|28.017213|7.463527|5.483263|5.059423|4.232720|5.251142|5.197188|4.163381|3.580374|3.619167|2.895456|3.213136|0.076705|0.096432|0.086546|0.098119|0.087879|0.141964|0.107425|0.130055|0.142701|0.500000| |4.539598|5.803939|6.033269|7.013547|5.023791|5.705011|6.122383|3.267943|5.229113|2.873210|2.844479|3.263838|5.227774|5.801985|8.915629|17.721308|8.957293|5.623928|4.977475|5.673463|24.159818|5.545509|5.390778|4.120801|3.039321|3.027782|2.836460|2.674228|2.670895|2.845160|2.381314|4.116730|0.112413|0.134055|0.104547|0.208499|0.130326|0.080770|0.069300|0.068768|0.078670|0.128507|0.500000| |3.370619|3.637575|3.578706|4.115936|3.343205|3.865528|3.987406|2.375047|3.855511|2.209762|2.268904|2.617637|4.450359|4.305067|5.640515|8.967943|17.723056|8.952926|5.682714|4.985119|27.534718|5.710901|6.491068|4.863857|3.440778|3.126247|2.845077|2.792473|2.996240|3.354070|2.717800|7.134802|0.088950|0.104662|0.080060|0.120245|0.086482|0.062220|0.054692|0.056927|0.062923|0.098789|0.217739|0.500000| |4.221037|4.084007|4.925622|7.030047|6.165213|6.117701|5.623528|3.541625|5.293548|3.421858|4.081810|5.054910|8.206793|8.311547|8.910374|5.676401|4.990031|5.622431|8.977640|17.780094|48.954435|14.683735|8.705479|6.677248|4.623773|5.122835|4.076004|3.311984|3.153264|3.587932|2.558644|4.058018|0.097354|0.142569|0.112352|0.108625|0.093561|0.089511|0.081302|0.097616|0.122207|0.184794|0.124342|0.108161|0.500000| |2.265825|2.207266|2.337166|2.764950|2.594499|2.988986|2.852040|1.951531|3.117959|1.976222|2.217196|2.615423|4.919502|3.791667|3.401076|3.312358|3.890739|5.328899|5.792057|4.262570|61.328170|10.319974|14.064289|25.995019|9.192842|5.744590|4.277660|4.051373|4.838717|7.449299|3.858854|6.072306|0.058788|0.071617|0.059488|0.063261|0.054520|0.054767|0.049830|0.058616|0.062018|0.087917|0.078230|0.096907|0.111962|0.500000| |2.511409|2.517202|2.911676|3.683414|3.843512|4.179497|3.680266|2.740879|4.170767|2.949101|3.637470|4.802019|10.054995|6.436083|4.189556|3.524192|3.508174|4.131153|5.425460|5.465742|45.209977|13.689854|7.769453|9.604460|8.891665|17.774001|8.906958|5.634871|4.920125|5.634809|3.539624|3.559092|0.062213|0.078050|0.068289|0.069019|0.062100|0.081189|0.072071|0.096377|0.099623|0.154541|0.083775|0.083191|0.171660|0.144249|0.500000| 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