Version2.3 2021-03-31T08:17:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)CN3C(=O)CCC3=O C11634832 RHF 6-31G(d) (6D,7F) CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)CN3C(=O)CCC3=O C01[X(C20H25N5O6S1)] 165 C1 534 CCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1nnc(o1)CN1C(=O)CCC1=O)CCC CCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1nnc(o1)CN1C(=O)CCC1=O)CCC CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(=O)Nc2oc(CN3C(=O)CCC3=O)nn2 InChIKey=BJDYCGCWUKRRGP-UHFFFAOYSA-N InChI=1S/C20H25N5O6S/c1-3-11-24(12-4-2)32(29,30)15-7-5-14(6-8-15)19(28)21-20-23-22-16(31-20)13-25-17(26)9-10-18(25)27/h5-8H,3-4,9-13H2,1-2H3,(H,21,23,28) InChI=1/C20H25N5O6S/c1-3-11-24(12-4-2)32(29,30)15-7-5-14(6-8-15)19(28)21-20-23-22-16(31-20)13-25-17(26)9-10-18(25)27/h5-8H,3-4,9-13H2,1-2H3,(H,21,23,28)/f/h21H CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nnc(o2)CN3C(=O)CCC3=O C01[X(C20H25N5O6S1)] 165 C01 534 CCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1nnc(o1)CN1C(=O)CCC1=O)CCC CCCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)Nc1nnc(o1)CN1C(=O)CCC1=O)CCC CCCN(CCC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)Nc2oc(CN3C(=O)CCC3=O)nn2 InChIKey=BJDYCGCWUKRRGP-UHFFFAOYSA-N InChI=1S/C20H25N5O6S/c1-3-11-24(12-4-2)32(29,30)15-7-5-14(6-8-15)19(28)21-20-23-22-16(31-20)13-25-17(26)9-10-18(25)27/h5-8H,3-4,9-13H2,1-2H3,(H,21,23,28) InChI=1/C20H25N5O6S/c1-3-11-24(12-4-2)32(29,30)15-7-5-14(6-8-15)19(28)21-20-23-22-16(31-20)13-25-17(26)9-10-18(25)27/h5-8H,3-4,9-13H2,1-2H3,(H,21,23,28)/f/h21H 3304.8094042740 -1890.8118714 1-A 27979.3875 122 412 534 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.21486 -20.67633 -20.57132 -20.56979 -20.56442 -20.55772 -20.55580 -15.64273 -15.64086 -15.60367 -15.60242 -15.59030 -11.39419 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|2.004117|2.207157|2.046878|2.912464|1.997949|1.736530|1.618541|16.614689|3.863355|4.011059|2.975270|3.125607|3.915944|5.085224|4.489359|3.392615|7.763474|11.920331|18.905836|36.858105| |1.879513|2.053537|1.893791|2.686626|1.876450|1.640174|1.549391|15.002009|3.524787|3.588931|2.626121|2.801674|3.474094|4.226003|3.675483|2.902999|6.244228|11.494120|10.758303|15.058186|53.358707| |1.690251|1.816069|1.688578|2.374670|1.659142|1.472204|1.395023|13.233654|3.127636|3.212487|2.247957|2.356882|2.807646|3.304709|3.016384|2.475293|4.379216|7.854467|7.471010|9.036335|18.674943|53.358707| |1.690485|1.810758|1.696805|2.379911|1.643371|1.463135|1.375362|13.432422|3.162929|3.308050|2.275522|2.343550|2.753789|3.286236|3.100000|2.544522|4.197109|7.052348|7.684067|9.109763|12.159777|20.600198|36.858105| |1.865682|2.022697|1.898198|2.676487|1.823378|1.607732|1.494718|15.367938|3.582665|3.795861|2.671042|2.730232|3.258384|4.078671|3.879375|3.063015|5.314910|8.213121|11.398701|14.260527|11.916030|11.983024|14.094865|73.516695| |1.539210|1.626970|1.537218|2.140530|1.477541|1.332069|1.253844|12.057360|2.851712|3.008079|1.989545|2.021164|2.303890|2.676198|2.600310|2.211187|3.202224|5.393611|5.514420|5.412355|7.196443|10.442727|12.756028|13.788320|36.858105| |1.477280|1.566228|1.501368|2.103170|1.448325|1.314539|1.234537|11.998940|2.861505|3.012162|1.963973|1.990137|2.243078|2.570625|2.512518|2.169270|2.986255|4.968171|5.072041|4.605796|5.778932|7.290403|7.769186|11.613256|13.157176|53.358707| |1.511307|1.597022|1.540789|2.149722|1.465002|1.333112|1.242466|12.372823|2.935928|3.153573|2.010613|2.000915|2.219110|2.552831|2.571031|2.245325|2.859729|4.637038|4.860696|4.107584|4.908267|5.674293|5.706626|10.206425|7.664291|18.778446|36.858105| |1.605346|1.685779|1.617853|2.235511|1.509140|1.368941|1.268036|12.848200|3.009448|3.311395|2.087726|2.042757|2.249936|2.627434|2.722561|2.375003|2.898434|4.617967|4.984523|4.102874|4.798043|5.384913|5.345746|10.163140|6.678250|11.391985|16.032134|73.516695| |1.403566|1.485956|1.453540|2.041597|1.397194|1.283738|1.199218|11.825234|2.845220|3.017606|1.892387|1.890239|2.068150|2.316857|2.320040|2.074422|2.534243|4.153786|4.128308|3.338749|4.065016|4.538765|4.185954|7.579443|5.088625|11.054306|12.565382|13.945319|36.858105| |1.322779|1.405630|1.374606|1.943577|1.346239|1.239440|1.168106|11.190867|2.722419|2.814724|1.791622|1.823298|2.011561|2.217762|2.160767|1.930044|2.469419|4.154126|3.939752|3.262310|4.129369|4.713698|4.201646|7.151822|5.086061|11.047922|7.874639|9.458547|12.428238|36.858105| |1.367078|1.453637|1.405099|1.982966|1.378143|1.259501|1.190514|11.317679|2.736984|2.822050|1.835502|1.882924|2.113807|2.359275|2.266429|1.986460|2.719631|4.631204|4.419897|3.894567|5.077246|6.228889|5.758848|8.807469|7.652531|18.736960|8.217972|9.825964|7.875400|12.564396|36.858105| |1.315928|1.400230|1.350529|1.910238|1.339582|1.225641|1.166657|10.818673|2.630453|2.673044|1.751750|1.817630|2.049498|2.258783|2.134448|1.874420|2.632713|4.605431|4.169150|3.716734|5.119840|6.430838|5.432924|7.883831|6.673049|11.392026|5.531879|7.505584|5.322936|7.843843|16.059763|73.516695| |17.564066|8.787646|5.483342|5.552802|3.564076|3.003735|2.619515|23.727360|4.849177|5.945464|3.320767|2.895528|2.706137|2.813307|3.192546|3.530168|2.469275|4.115152|3.151713|2.059422|2.649143|2.381214|1.739997|3.394636|1.580692|2.045028|1.529492|2.895283|1.409469|1.330044|1.384521|2.374569|0.500000| |17.539354|8.766856|6.836703|6.208182|3.674954|3.184686|2.656791|26.965497|5.334019|7.305179|3.516546|2.918563|2.645248|2.743925|3.218963|3.766698|2.358944|3.859794|3.057391|1.983024|2.509036|2.274297|1.688546|3.325488|1.548977|2.033805|1.542634|2.932062|1.433831|1.340617|1.377962|2.344573|0.301818|0.500000| |17.536834|8.765131|6.819132|6.251429|4.061084|3.579898|3.047981|24.883939|5.151351|6.244801|3.178218|2.767278|2.494907|2.498159|2.785359|3.190667|2.174144|3.650888|2.762371|1.810375|2.331039|2.110793|1.546781|3.007280|1.417074|1.856796|1.392612|2.615762|1.302041|1.232935|1.270906|2.182497|0.301932|0.301642|0.500000| |8.848382|17.553659|8.860635|9.310719|5.087461|3.790569|3.101402|39.327188|7.118702|9.332822|5.861053|4.573529|4.018793|4.151761|5.030256|6.315544|3.301627|5.299000|4.056486|2.508526|3.132216|2.739194|2.013710|4.056133|1.791585|2.339369|1.755642|3.312434|1.619761|1.524399|1.582334|2.698247|0.212723|0.210251|0.172802|0.500000| |8.853079|17.537124|8.836543|9.463508|6.284141|4.510895|3.774943|33.638930|6.705842|7.390407|4.606749|4.050658|3.544034|3.423545|3.734098|4.359208|2.845746|4.794041|3.435393|2.184710|2.805641|2.467244|1.785917|3.517409|1.596528|2.081800|1.544428|2.877479|1.437526|1.372136|1.426626|2.460105|0.212670|0.172844|0.210599|0.304237|0.500000| |6.954465|8.848919|17.566534|12.588766|7.294274|6.397808|4.530856|38.994282|7.818364|9.234621|4.141891|3.484509|2.903035|2.756498|3.048981|3.755811|2.300015|3.840260|2.863939|1.841255|2.343916|2.107659|1.551255|3.050532|1.415426|1.883139|1.416590|2.634978|1.342936|1.275472|1.301717|2.232393|0.141416|0.171687|0.206544|0.173779|0.210174|0.500000| |6.847561|8.826380|17.658635|12.489817|5.649733|4.755974|3.501804|49.680725|8.610890|14.463654|5.053348|3.846263|3.177091|3.121200|3.670606|4.853276|2.537356|4.110417|3.211460|2.031520|2.534614|2.277399|1.699029|3.394464|1.550130|2.072960|1.578122|2.962937|1.491633|1.398861|1.420823|2.412891|0.140240|0.203292|0.167959|0.212380|0.173429|0.304762|0.500000| |3.520428|4.791198|5.648125|12.394549|17.628571|8.869266|6.891233|49.486194|13.169554|8.286545|5.819955|6.044095|4.411861|3.583022|3.535493|4.230491|2.878790|4.949501|3.350271|2.110479|2.700311|2.368600|1.716024|3.392167|1.532080|2.046674|1.513047|2.753126|1.445711|1.401338|1.437126|2.490753|0.087712|0.088414|0.094525|0.126268|0.146082|0.145248|0.127295|0.500000| |4.584046|6.496815|7.337095|12.559752|17.573630|8.824033|6.913457|38.806017|8.773829|7.476277|4.652304|4.438167|3.592517|3.157655|3.231030|3.813161|2.614215|4.504599|3.101820|1.981705|2.558175|2.258530|1.631862|3.197848|1.464618|1.937595|1.432875|2.628576|1.358152|1.311066|1.351066|2.342526|0.111317|0.107893|0.127701|0.150364|0.224411|0.206420|0.145894|0.304881|0.500000| |3.758925|4.495889|6.217055|9.519149|8.863143|17.531497|8.851089|34.473175|8.563214|7.428337|3.562384|3.271595|2.686719|2.428348|2.541393|3.022780|2.059960|3.517315|2.540441|1.651415|2.123475|1.918129|1.404805|2.737113|1.286364|1.726225|1.290777|2.367020|1.241434|1.193648|1.211544|2.091929|0.088440|0.096360|0.111814|0.105656|0.127006|0.219577|0.144344|0.174005|0.210491|0.500000| |3.101105|3.799286|5.074584|9.439126|8.918690|17.588154|8.830334|41.282103|12.479790|8.191957|4.022873|3.795847|2.994744|2.614748|2.687715|3.223685|2.188700|3.729699|2.677846|1.727499|2.207828|1.988218|1.460001|2.861048|1.333305|1.804373|1.349860|2.458965|1.308427|1.261984|1.274160|2.198766|0.075156|0.081614|0.087414|0.096298|0.106215|0.148944|0.125751|0.214048|0.174107|0.303308|0.500000| |2.660188|3.192626|3.662683|6.211610|6.822301|8.768978|17.537800|27.383914|7.869071|5.505419|3.288438|3.451558|2.881194|2.454884|2.395064|2.695203|2.125060|3.757237|2.550457|1.669426|2.180443|1.955963|1.411881|2.727099|1.282238|1.720378|1.266868|2.286982|1.225329|1.199757|1.224007|2.138598|0.067562|0.067733|0.075688|0.081753|0.096879|0.106928|0.088129|0.204468|0.170386|0.172832|0.210408|0.500000| |3.047809|3.581839|4.036906|6.242555|6.810772|8.752895|17.529452|25.103135|6.539636|5.256748|3.024565|3.045451|2.605800|2.300654|2.291847|2.576729|2.008276|3.543341|2.432675|1.601566|2.100587|1.890334|1.362586|2.620705|1.240973|1.652952|1.218131|2.213445|1.170135|1.140895|1.168597|2.040637|0.076883|0.075600|0.090121|0.087415|0.112208|0.126113|0.093971|0.168928|0.204937|0.210303|0.172523|0.301409|0.500000| |2.615851|3.003530|3.546145|5.567067|5.484250|8.794022|17.563992|24.199502|6.704494|5.185484|2.797653|2.791975|2.373888|2.100693|2.104048|2.380273|1.837998|3.219580|2.255948|1.490386|1.944800|1.765382|1.282239|2.466519|1.177112|1.583154|1.172825|2.125559|1.137446|1.108488|1.125128|1.960332|0.065567|0.067387|0.076764|0.075085|0.088670|0.110109|0.087193|0.140856|0.140907|0.212696|0.211876|0.302102|0.301909|0.500000| |2.855844|3.698616|3.948727|7.355818|5.466558|4.176077|3.665574|47.062225|13.106945|8.139117|8.909750|17.761942|8.924787|5.642248|4.951403|5.636584|4.139298|6.956011|4.540083|2.731022|3.407751|2.911622|2.115606|4.293489|1.846582|2.486879|1.830678|3.296907|1.750150|1.703700|1.750406|3.024554|0.074310|0.074927|0.073334|0.110779|0.105813|0.095576|0.100354|0.202993|0.130432|0.097323|0.119316|0.112631|0.093628|0.086804|0.500000| |2.470383|3.021575|2.930486|4.719249|3.430946|2.790321|2.601443|27.728365|6.865200|5.731465|5.652432|8.914331|17.756085|8.943000|5.651063|4.948624|7.244691|13.266660|6.634867|3.838932|4.813089|3.870375|2.731555|5.611324|2.276409|3.011286|2.152637|3.822734|2.019024|2.000593|2.116434|3.699383|0.067450|0.065064|0.062711|0.093895|0.087204|0.072033|0.076315|0.112216|0.091363|0.069112|0.077274|0.078370|0.069939|0.063774|0.214334|0.500000| |3.146020|3.657321|3.319377|4.656271|2.907596|2.401288|2.110738|27.842831|5.777796|6.952863|5.671110|4.948211|5.629149|8.864025|17.725476|8.973906|6.850134|8.705602|9.749713|4.937162|5.329879|4.421981|3.412581|7.784443|2.857009|3.714698|2.824253|5.449557|2.486385|2.275024|2.402057|3.976921|0.087655|0.088303|0.074604|0.127916|0.094397|0.077657|0.093878|0.083219|0.078879|0.063849|0.066199|0.059190|0.057544|0.053029|0.107512|0.124023|0.500000| |4.096295|5.116793|5.091762|7.106159|3.866882|3.122321|2.571351|47.246986|8.245280|13.481221|8.926950|5.636664|4.949099|5.636594|8.905078|17.762160|4.072863|5.973911|5.258674|3.059724|3.585269|3.131559|2.391968|5.070779|2.120638|2.842339|2.192783|4.179388|2.027911|1.863360|1.902448|3.172214|0.104854|0.119452|0.094877|0.185731|0.119806|0.109938|0.155394|0.105811|0.100218|0.083955|0.087196|0.070434|0.068752|0.064180|0.124165|0.107510|0.216210|0.500000| |2.319613|2.612345|2.451426|3.519712|2.329342|1.994860|1.811996|20.979961|4.746562|5.139475|3.975906|3.996057|5.004214|7.488464|7.316984|4.909843|9.266014|10.853410|26.065387|9.512904|8.067888|6.391999|5.206928|14.353219|3.980645|5.186881|3.839128|7.181272|3.256805|3.000816|3.270143|5.328751|0.065052|0.064598|0.057271|0.084832|0.070043|0.059844|0.068644|0.068234|0.063041|0.052608|0.055623|0.051678|0.049266|0.046110|0.092198|0.123639|0.240211|0.120048|0.500000| |1.570405|1.644295|1.546161|2.131169|1.462408|1.318934|1.237194|11.948545|2.801713|3.008795|1.958933|1.960933|2.209544|2.581861|2.573305|2.201077|3.020435|5.021880|5.184853|4.854970|6.315152|8.392944|9.000756|11.995252|17.624224|12.636131|7.374776|13.440131|4.740752|4.378034|5.777738|8.896706|0.044972|0.044124|0.040066|0.050363|0.044589|0.039540|0.043496|0.041829|0.040369|0.035563|0.036597|0.034966|0.034080|0.032288|0.049628|0.059909|0.079913|0.059402|0.106250|0.500000| |1.442297|1.519599|1.435876|1.999461|1.392287|1.260974|1.195268|11.168739|2.658647|2.771793|1.825716|1.868437|2.121633|2.416791|2.323343|2.000795|2.881850|4.998186|4.747880|4.564950|6.570449|9.899900|9.109038|10.214028|17.665897|12.520958|5.774794|8.921669|4.363405|4.698958|7.254436|13.164674|0.041219|0.040154|0.037095|0.046133|0.041671|0.036943|0.040048|0.040125|0.038458|0.033827|0.034998|0.033997|0.032938|0.031233|0.047876|0.058926|0.069817|0.053248|0.093243|0.299616|0.500000| |1.456163|1.550377|1.528285|2.157637|1.468762|1.349445|1.254205|12.654458|3.050501|3.244791|2.027001|2.015766|2.193701|2.454800|2.474861|2.224388|2.638105|4.264421|4.284574|3.338997|3.967551|4.261011|3.864020|7.435386|4.329003|8.441440|8.957292|12.270059|17.595782|8.654705|5.994364|7.878148|0.040377|0.041436|0.037470|0.047036|0.041490|0.039095|0.043749|0.042271|0.039415|0.036191|0.038396|0.035617|0.033844|0.033038|0.051736|0.059081|0.073314|0.060449|0.096095|0.113103|0.102910|0.500000| |1.339139|1.406229|1.377719|1.922757|1.315835|1.216027|1.136766|11.073508|2.662882|2.844749|1.747217|1.732244|1.872105|2.081262|2.106803|1.911205|2.243535|3.696080|3.591041|2.867134|3.547877|3.947748|3.539033|6.316728|4.339010|8.440170|8.962170|12.297573|17.595408|8.657394|6.010528|7.910102|0.037359|0.038133|0.034613|0.042371|0.037716|0.035507|0.039391|0.037627|0.035573|0.032807|0.034422|0.032158|0.030838|0.030054|0.044763|0.050654|0.062753|0.052436|0.078499|0.118164|0.107052|0.303229|0.500000| |1.323685|1.416295|1.393650|1.987206|1.380667|1.272658|1.200753|11.518680|2.827264|2.881300|1.846367|1.895652|2.093651|2.281776|2.196963|1.968794|2.530467|4.271114|3.976263|3.227891|4.069412|4.500715|3.891555|6.844392|4.334746|8.457314|6.010604|7.896387|8.658152|17.594937|8.961341|12.248547|0.036815|0.037182|0.034321|0.042611|0.038473|0.035915|0.039332|0.040126|0.037191|0.033906|0.036129|0.034393|0.032466|0.031655|0.049421|0.058221|0.063349|0.052423|0.083977|0.103442|0.112144|0.220959|0.178415|0.500000| 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