Version2.2 2021-02-10T19:47:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc4c(c3)CCC4 C16665938 RHF 6-31G(d) (6D,7F) C[C@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc4c(c3)CCC4 C01[X(C20H20N4O4S1)] 141 C1 479 O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)CCC2 O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)CCC2 C[C@@]1(NC(=O)N(CC(=O)Nc2sccc2C(N)=O)C1=O)c3ccc4CCCc4c3 InChIKey=OJXZXBZKVKQRDH-HXUWFJFHSA-N InChI=1S/C20H20N4O4S/c1-20(13-6-5-11-3-2-4-12(11)9-13)18(27)24(19(28)23-20)10-15(25)22-17-14(16(21)26)7-8-29-17/h5-9H,2-4,10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)/t20-/m1/s1 InChI=1/C20H20N4O4S/c1-20(13-6-5-11-3-2-4-12(11)9-13)18(27)24(19(28)23-20)10-15(25)22-17-14(16(21)26)7-8-29-17/h5-9H,2-4,10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)/t20-/m1/s1/f/h22-23H,21H2 C[C@]1(C(=O)N(C(=O)N1)CC(=O)Nc2c(ccs2)C(=O)N)c3ccc4c(c3)CCC4 C01[X(C20H20N4O4S1)] 141 C01 479 O=C(Nc1sccc1C(=O)N)CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)CCC2 O=C(N[C]1SC=[CH][C]1C(=O)N)CN1C(=O)N[C@](C1=O)(C)[C]1[CH][CH][C]2[C]([CH]1)CCC2 C[C@@]1(NC(=O)N(CC(=O)N[C]2SC=C[C]2C(N)=O)C1=O)[C]3[CH][CH][C]4CCC[C]4[CH]3 InChIKey=OJXZXBZKVKQRDH-HXUWFJFHSA-N InChI=1S/C20H20N4O4S/c1-20(13-6-5-11-3-2-4-12(11)9-13)18(27)24(19(28)23-20)10-15(25)22-17-14(16(21)26)7-8-29-17/h5-9H,2-4,10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)/t20-/m1/s1 InChI=1/C20H20N4O4S/c1-20(13-6-5-11-3-2-4-12(11)9-13)18(27)24(19(28)23-20)10-15(25)22-17-14(16(21)26)7-8-29-17/h5-9H,2-4,10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)/t20-/m1/s1/f/h22-23H,21H2 2808.2655178945 -1683.8750723 1-A 19143.8666 108 371 479 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98216 -20.55502 -20.55469 -20.53726 -20.53715 -15.61823 -15.61598 -15.59424 -15.59290 -11.39053 -11.37275 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|4.346632|4.995334|4.326404|7.762574|4.702541|3.263698|4.876065|5.286853|2.855320|2.512419|4.536865|2.959498|1.932088|1.721467|1.579239|1.625422|13.428344|1.667820|3.166421|2.034658|7.876881|13.765499|36.858105| |3.750507|4.415450|3.747700|6.410284|4.338855|3.143330|4.802575|5.109457|2.645585|2.309664|4.138615|2.744557|1.794042|1.610887|1.478562|1.514535|12.405718|1.572881|2.991284|1.930282|6.843599|7.965799|13.759247|36.858105| |3.995257|4.994027|4.010760|6.452255|4.806080|3.654134|5.568523|6.163123|2.848043|2.448472|4.383463|2.878159|1.865858|1.666637|1.522436|1.559340|12.855863|1.627243|3.103170|1.989952|7.937448|6.913197|7.949615|13.762208|36.858105| |5.250589|7.483417|5.298270|7.885120|6.241210|4.919896|7.099119|9.186146|3.456025|2.918206|5.270358|3.327971|2.125289|1.865932|1.691456|1.741718|14.648298|1.805250|3.449446|2.181573|13.714417|7.936920|6.845570|7.911803|13.751803|36.858105| |3.109659|3.694061|3.120339|5.074429|3.946826|3.062729|4.900183|4.921659|2.433029|2.117418|3.766117|2.542364|1.665894|1.508306|1.385182|1.411615|11.459092|1.484573|2.824864|1.834611|4.948280|4.475444|5.157062|7.991311|12.586893|7.291780|36.858105| |2.676244|3.084089|2.737567|4.631782|3.431825|2.567570|4.136684|3.977852|2.180309|1.913173|3.381787|2.333348|1.539916|1.407963|1.297479|1.316555|10.567549|1.394127|2.651998|1.734133|4.033911|4.047091|5.096697|7.975139|7.971679|5.097679|12.342367|36.858105| |2.907145|3.277717|2.902923|5.039283|3.501109|2.554911|4.038543|4.000429|2.216273|1.962803|3.498259|2.383645|1.577585|1.436834|1.327909|1.353981|10.907257|1.413238|2.679198|1.753728|4.448887|4.953788|7.272169|12.595378|7.989188|5.148076|7.766875|12.341897|36.858105| |17.624206|8.773518|6.854194|11.657889|6.612614|4.541752|6.413333|7.629860|3.815337|3.739227|7.646812|4.080471|2.689474|2.265095|2.096259|2.259330|20.043398|2.068814|3.824882|2.460813|6.831041|6.778461|4.685561|3.804842|3.814376|4.704401|2.959393|2.633358|2.952196|0.500000| |17.560913|8.829888|5.536931|8.309080|6.167896|4.914959|7.072359|9.406502|3.479028|3.380238|6.916588|3.717000|2.465630|2.095302|1.950841|2.102528|18.453644|1.922676|3.544110|2.306614|6.826960|5.585851|4.218715|3.786768|4.109915|5.323910|3.246056|2.745793|2.967942|0.301177|0.500000| |17.572413|8.794876|7.083111|10.374518|7.938712|5.931387|8.298481|9.687685|4.475845|4.667846|10.536138|4.824393|3.166041|2.580334|2.378342|2.610022|24.277939|2.301839|4.220586|2.703075|5.470934|4.661688|3.516485|3.111793|3.318923|4.220629|2.698072|2.347675|2.504417|0.300989|0.299421|0.500000| |6.975918|8.823158|5.889206|7.742264|8.319690|9.402907|13.119496|26.053021|4.320556|3.874636|7.484106|4.172198|2.655651|2.249414|2.037402|2.145608|18.841616|2.105173|3.957703|2.503409|6.324818|4.397544|3.545428|3.521592|4.301791|6.161110|3.572466|2.842708|2.823422|0.140417|0.199508|0.182796|0.500000| |3.557558|4.351312|5.750732|8.809221|12.612582|7.217004|13.007881|6.626072|17.621974|8.876764|10.941467|9.706072|4.759970|3.869811|3.061810|2.977999|26.507727|3.865841|8.175709|4.186191|3.541416|3.068497|2.602705|2.478898|2.707983|3.243466|2.374303|2.120918|2.112590|0.089736|0.085803|0.104877|0.113427|0.500000| |3.814993|4.647817|7.201143|12.913910|12.617647|5.732929|8.820300|6.108382|17.612823|8.889905|11.035318|9.614767|4.742643|3.839609|3.053967|2.983202|26.647600|3.802542|8.054133|4.106527|3.846345|3.521002|2.926942|2.673479|2.807786|3.316376|2.392548|2.189652|2.248519|0.101368|0.088599|0.109976|0.102336|0.300574|0.500000| |2.849745|3.111119|3.964737|7.006452|6.590716|3.991799|7.144059|4.345817|7.520755|9.250954|10.781435|25.864795|9.531709|7.445440|4.814473|4.302501|37.534969|7.582679|17.620454|6.743753|2.622107|2.437597|2.116361|1.977255|2.071259|2.368620|1.844448|1.703868|1.730119|0.075697|0.069297|0.086419|0.078993|0.208691|0.205095|0.500000| |1.912664|1.906310|2.153781|3.885066|3.160613|2.159105|3.921097|2.621780|2.713783|3.295857|5.604404|5.627232|5.704877|8.546246|17.750692|8.987878|37.693309|6.488576|8.198605|9.352465|1.679197|1.617420|1.457651|1.370634|1.407039|1.548857|1.289655|1.214704|1.241017|0.052211|0.048836|0.058287|0.050863|0.074208|0.074029|0.110693|0.500000| |2.167556|2.072218|2.292140|4.106174|3.291573|2.285056|4.099443|2.829706|2.708579|3.437135|6.424054|5.349141|5.424766|5.674052|8.795990|17.793050|55.344647|4.035037|5.925025|5.088571|1.791116|1.722726|1.534903|1.432080|1.469901|1.631935|1.336175|1.249291|1.286852|0.059196|0.055450|0.067844|0.055539|0.071696|0.071930|0.096427|0.205458|0.500000| |1.772922|1.819966|2.068378|3.711155|3.094851|2.112484|3.890336|2.532675|2.711003|3.103328|5.007012|5.402904|4.810739|7.288045|7.178392|4.797838|27.237634|9.260421|10.878239|26.130650|1.626152|1.559739|1.418624|1.347595|1.389233|1.520785|1.284448|1.213422|1.227542|0.048126|0.045398|0.053091|0.048903|0.077051|0.074987|0.116940|0.242441|0.113673|0.500000| |1.749583|1.834520|2.106448|3.790189|3.177096|2.145233|3.948657|2.554753|2.825842|3.073049|4.794199|5.329611|4.258807|5.760358|4.828550|3.626053|23.042262|9.512843|14.017951|26.041158|1.657649|1.590710|1.454505|1.387306|1.430634|1.559512|1.326590|1.258160|1.266879|0.047498|0.044715|0.051696|0.048932|0.082029|0.079955|0.124180|0.141997|0.086932|0.311937|0.500000| |6.475465|7.013641|6.442008|12.798726|6.042528|3.900432|5.575703|6.273921|3.575300|3.203311|5.928042|3.647469|2.359003|2.048858|1.869578|1.948596|16.581802|1.944264|3.678237|2.331557|8.895096|17.751688|8.964078|5.669397|4.976012|5.647078|3.575668|3.335686|4.024382|0.226062|0.152261|0.138435|0.111200|0.085580|0.102459|0.070820|0.047269|0.050775|0.045066|0.045718|0.500000| |3.762657|4.085482|3.742268|7.020943|4.126148|2.824660|4.296946|4.423677|2.594101|2.324368|4.192560|2.782360|1.836641|1.649980|1.522799|1.565825|12.805422|1.600772|3.027336|1.964011|5.621682|8.933694|17.701722|8.879452|5.640400|4.936677|4.206548|4.463924|6.554352|0.116409|0.101001|0.087138|0.083207|0.065688|0.074896|0.055411|0.039216|0.041233|0.038082|0.039024|0.216860|0.500000| |4.902755|6.925172|4.985668|7.159149|6.415596|5.546175|8.192939|10.628385|3.534119|2.973230|5.357862|3.385222|2.156540|1.892022|1.711634|1.760634|14.821795|1.832272|3.502058|2.213590|8.897802|5.639770|4.940187|5.640485|8.923921|17.745897|6.621626|4.489027|4.216795|0.116540|0.140588|0.114939|0.210348|0.094688|0.091456|0.066938|0.043502|0.045758|0.042920|0.043997|0.123998|0.107290|0.500000| |2.931111|3.547924|3.067803|4.927174|4.017889|3.165703|5.161611|4.958244|2.493807|2.144889|3.773513|2.585342|1.685566|1.530052|1.398455|1.417557|11.483034|1.515954|2.898666|1.873732|4.499442|3.922495|4.262546|5.878022|8.733858|6.564128|17.560951|8.654739|5.650954|0.076338|0.083960|0.072081|0.099973|0.068831|0.067743|0.052444|0.036190|0.037159|0.036373|0.037769|0.089462|0.098856|0.186862|0.500000| |3.028704|3.454953|2.863929|4.644706|3.641033|2.878891|4.664460|4.674500|2.254768|2.001495|3.602780|2.407872|1.593374|1.444128|1.336214|1.368699|11.087340|1.413368|2.668895|1.752930|4.437228|4.003820|4.492996|6.383243|8.865443|6.232746|17.504137|8.722644|6.425351|0.079590|0.090491|0.073306|0.097611|0.061164|0.060970|0.048230|0.034601|0.036167|0.034257|0.035137|0.090986|0.104638|0.166277|0.302791|0.500000| |2.525993|2.956277|2.714894|4.627885|3.446440|2.543858|4.120575|3.840438|2.218084|1.923780|3.357099|2.361954|1.551369|1.424399|1.305951|1.316282|10.526972|1.422356|2.723042|1.770247|3.783710|3.795546|4.654088|6.632735|6.630434|4.654016|8.823727|17.549985|8.823659|0.069098|0.070600|0.062281|0.075098|0.060367|0.062504|0.048329|0.034013|0.034582|0.034281|0.035826|0.088479|0.115557|0.116155|0.222203|0.174850|0.500000| |2.380220|2.670260|2.383483|4.046663|3.024520|2.279390|3.731220|3.495992|1.949001|1.733994|3.074353|2.133395|1.420696|1.306864|1.211580|1.229649|9.795337|1.294571|2.450731|1.620389|3.346871|3.355149|4.091730|5.740273|5.738510|4.094078|8.645334|17.575597|8.644912|0.065090|0.068495|0.058746|0.070495|0.052964|0.054191|0.043274|0.031632|0.032546|0.031601|0.032697|0.079259|0.103851|0.104418|0.192010|0.218770|0.302409|0.500000| 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