Version2.1 2021-01-14T13:47:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)N[C@H](c1ccccc1)c2ccc3c(c2)[nH]cn3)NS(=O)(=O)c4ccccc4F C25146124 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)N[C@H](c1ccccc1)c2ccc3c(c2)[nH]cn3)NS(=O)(=O)c4ccccc4F C01[X(C23H21F1N4O3S1)] 153 C1 526 C[C@@H](C(=O)N[C@@H](c1ccc2c(c1)[nH]cn2)c1ccccc1)NS(=O)(=O)c1ccccc1F C[C@@H](C(=O)N[C@@H](c1ccc2c(c1)[nH]cn2)c1ccccc1)NS(=O)(=O)c1ccccc1F C[C@H](N[S](=O)(=O)c1ccccc1F)C(=O)N[C@H](c2ccccc2)c3ccc4nc[nH]c4c3 InChIKey=SPFZJQCNXQODGN-OYHNWAKOSA-N InChI=1S/C23H21FN4O3S/c1-15(28-32(30,31)21-10-6-5-9-18(21)24)23(29)27-22(16-7-3-2-4-8-16)17-11-12-19-20(13-17)26-14-25-19/h2-15,22,28H,1H3,(H,25,26)(H,27,29)/t15-,22+/m0/s1 InChI=1/C23H21FN4O3S/c1-15(28-32(30,31)21-10-6-5-9-18(21)24)23(29)27-22(16-7-3-2-4-8-16)17-11-12-19-20(13-17)26-14-25-19/h2-15,22,28H,1H3,(H,25,26)(H,27,29)/t15-,22+/m0/s1/f/h26-27H C[C@@H](C(=O)N[C@H](c1ccccc1)c2ccc3c(c2)[nH]cn3)NS(=O)(=O)c4ccccc4F C01[X(C23H21F1N4O3S1)] 153 C01 526 C[C@@H](C(=O)N[C@@H](c1ccc2c(c1)[nH]cn2)c1ccccc1)NS(=O)(=O)c1ccccc1F C[C@@H](C(=O)N[C@@H]([C]1[CH][CH][C]2[C]([CH]1)NC=[N]2)[C]1[CH][CH][CH][CH][CH]1)N[S@@]([O])(=O)[C]1[CH][CH][CH][CH][C]1F C[C@H](N[S]([O])(=O)[C]1[CH][CH][CH][CH][C]1F)C(=O)N[C@H]([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][C]4N=CN[C]4[CH]3 InChIKey=GWXOWPAWORDWLA-OYHNWAKOSA-N InChI=1S/C23H21FN4O3S/c1-15(28-32(30,31)21-10-6-5-9-18(21)24)23(29)27-22(16-7-3-2-4-8-16)17-11-12-19-20(13-17)26-14-25-19/h2-15,22H,1H3,(H,25,26)(H,27,29)(H,28,30,31)/t15-,22+/m0/s1 InChI=1/C23H21FN4O3S/c1-15(28-32(30,31)21-10-6-5-9-18(21)24)23(29)27-22(16-7-3-2-4-8-16)17-11-12-19-20(13-17)26-14-25-19/h2-15,22H,1H3,(H,25,26)(H,27,29)(H,28,30,31)/t15-,22+/m0/s1/f/h26-28H 3375.1802112659 -1822.4872755 1-A 16759.0535 118 408 526 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757.92 785.99 830.02 853.25 872.74 884.87 912.60 935.72 939.60 963.91 978.30 984.44 1020.71 1062.91 1095.46 1115.63 1130.46 1178.28 1205.80 1223.43 1229.04 1243.25 1243.78 1268.48 1311.38 1324.75 1350.91 1383.47 1394.16 1419.45 1463.53 1469.40 1478.47 1483.78 1505.91 1513.44 1557.89 1567.39 1570.05 1584.48 1590.63 1622.09 1623.84 1628.07 1629.50 1658.80 1683.18 1703.47 1704.45 1725.23 1736.32 1751.10 1753.73 1769.00 1775.96 1807.33 1822.46 1844.43 1873.26 1876.80 1892.29 1920.51 1921.60 1937.97 1941.41 1985.54 2030.41 2042.47 2045.65 2062.05 2077.93 2095.08 2113.07 2138.05 2159.11 2186.23 2234.41 2248.90 2323.70 2327.45 2332.04 2334.02 2349.78 2376.59 2389.66 2402.87 2405.98 2466.52 2474.56 2555.36 2568.61 2570.61 2600.32 2605.19 2640.73 2800.86 4632.66 4722.53 4725.54 4737.25 4762.25 4823.76 4833.83 4834.26 4849.32 4860.98 4862.81 4875.93 4880.42 4885.35 4903.90 4923.23 4928.24 4947.14 5429.41 5583.90 5624.55 0.444095 0.470098 0.471043 0.382478 -1822.043180 -1822.017177 -1822.016233 -1822.104798 2.970485D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE C[C@@H](C(=O)N[C@H](c1ccccc1)c2ccc3c(c2)[nH]cn3)NS(=O)(=O)c4ccccc4F C25146124 RHF 6-31G(d) (6D,10F) C1 452.131841 |X|Y|Z| 105.074829 65.647794 37.532410 63.734575 27 6 7 16 22 4 1 |36.858105| |12.463422|36.858105| |8.874690|17.627457|0.500000| |7.629473|12.444125|0.244147|36.858105| |6.258837|8.054931|0.163744|15.847300|73.516695| |5.682036|7.798572|0.208035|14.181913|15.040543|53.358707| |4.111924|4.972796|0.132405|7.724706|11.964174|17.778865|36.858105| |4.120148|4.715938|0.118700|7.449743|13.598706|12.737102|17.624664|0.500000| |3.569009|3.994271|0.112030|5.238721|8.120668|10.740147|12.488174|0.248582|36.858105| |3.443567|3.569723|0.097895|4.468147|7.258424|7.948869|7.554572|0.204099|13.710059|36.858105| |2.923800|2.959886|0.083061|3.453244|5.637023|5.819310|5.007732|0.133280|7.895835|13.751632|36.858105| |2.634980|2.729001|0.078792|3.096877|4.982844|5.258181|4.414827|0.111041|6.826557|7.937443|13.752160|36.858105| |2.689532|2.904506|0.085617|3.320888|5.234431|5.871773|4.989185|0.116805|7.901197|6.894088|7.955832|13.751406|36.858105| |3.074888|3.470486|0.102028|4.188514|6.451564|8.072136|7.485846|0.156170|13.703636|7.965334|6.884509|7.929335|13.748319|36.858105| |3.331064|4.118156|0.111776|5.785405|9.750050|10.385867|12.463711|0.249669|7.450025|5.087150|3.889227|3.695664|4.359792|6.306277|36.858105| |2.729356|3.188487|0.086314|4.173728|7.464782|6.845748|7.559190|0.191293|6.145925|4.674157|3.745410|3.585415|4.134250|5.509828|13.493668|36.858105| |2.355929|2.739480|0.074737|3.396738|6.141218|5.257463|5.005815|0.130221|4.330432|3.520457|3.006483|2.967282|3.404748|4.216658|7.817431|13.870956|36.858105| |2.345209|2.792067|0.076927|3.369899|6.025324|5.075386|4.422496|0.112275|3.729696|3.028938|2.620733|2.621685|3.036282|3.731174|6.849689|8.021192|13.652124|36.858105| 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|2.052375|2.406280|0.066601|2.782849|4.996555|4.060108|3.357551|0.087171|2.946443|2.487313|2.215275|2.236412|2.551377|2.995682|4.595002|5.132516|7.547693|13.766161|8.378292|5.288824|11.696361|0.167332|14.852048|53.358707| |7.809838|13.039598|0.255783|7.795905|12.145397|7.301929|3.960346|0.106877|3.195504|2.873925|2.442971|2.286371|2.437591|2.863190|3.612887|2.888615|2.582017|2.710375|3.278622|3.981036|4.194710|0.091854|2.551554|3.260870|53.358707| |4.850408|7.088047|0.193959|5.528814|8.757001|6.129549|3.529528|0.091946|2.900450|2.545633|2.208420|2.128481|2.322154|2.722519|3.488474|2.810732|2.604042|2.853946|3.565860|4.152173|4.830222|0.111628|2.855025|3.511253|15.843606|388.023441| |4.368296|6.581723|0.205364|5.787573|8.568300|7.160849|4.074168|0.100564|3.322198|2.795210|2.414372|2.369980|2.665455|3.204695|4.175084|3.235751|2.988324|3.348933|4.417708|5.339689|5.948290|0.140576|3.335900|4.042632|10.300214|94.236351|73.516695| |3.888686|5.052278|0.130626|4.463935|7.845648|5.004459|3.093326|0.083037|2.545245|2.265850|1.976969|1.899666|2.054359|2.383427|3.169161|2.648757|2.521973|2.800298|3.433305|3.766227|4.823018|0.112502|2.907227|3.534034|10.534157|94.978604|13.659918|73.516695| |4.311994|5.358144|0.162014|4.012495|6.337089|4.769496|2.820959|0.073591|2.467220|2.221387|1.988315|1.941853|2.099058|2.377342|2.738375|2.289133|2.142512|2.318122|2.782835|3.128836|3.836509|0.087905|2.360163|2.920246|9.657302|76.539322|13.203227|12.932126|36.858105| |3.687993|4.470422|0.145649|3.524218|5.467133|4.470512|2.684546|0.068686|2.418555|2.163870|1.968484|1.960577|2.143648|2.401318|2.627941|2.211708|2.083297|2.262228|2.707815|3.010107|3.771548|0.086699|2.328450|2.869637|6.904327|49.477624|11.853189|9.138984|13.728812|36.858105| |3.154309|3.544632|0.112332|2.870327|4.546108|3.694750|2.281330|0.059010|2.110386|1.925537|1.784469|1.786513|1.930962|2.111790|2.222617|1.916494|1.817348|1.953621|2.276376|2.482553|3.178076|0.071937|2.017910|2.509528|5.286018|33.609438|7.988666|6.950329|7.926728|13.758842|36.858105| |3.047250|3.263790|0.098886|2.637200|4.274260|3.326235|2.074241|0.054632|1.919322|1.781810|1.655297|1.640380|1.745507|1.894501|2.005640|1.750114|1.660749|1.769764|2.031608|2.203810|2.824761|0.063279|1.820476|2.282519|4.981751|29.849355|6.619862|6.538104|6.880090|7.954577|13.754488|36.858105| |3.364718|3.556025|0.103289|2.818079|4.644309|3.437350|2.131723|0.056915|1.940508|1.811089|1.665052|1.627485|1.719043|1.880010|2.050136|1.785203|1.688043|1.793672|2.059483|2.245204|2.847433|0.063642|1.833117|2.304845|5.751968|33.504465|6.810049|7.559836|7.905151|6.855507|7.910456|13.746240|36.858105| |4.032851|4.490630|0.127457|3.426902|5.634551|4.035127|2.449323|0.065420|2.172228|2.005043|1.811691|1.756344|1.864870|2.076527|2.355279|2.016431|1.894796|2.023939|2.363213|2.613509|3.252311|0.073235|2.057247|2.574972|8.040306|49.157253|8.779857|10.664880|13.736609|7.966470|6.907364|8.009955|13.843897|36.858105| |4.162416|4.463654|0.117478|3.474105|5.956715|3.956379|2.427842|0.066272|2.126971|1.984800|1.780836|1.703714|1.790412|1.997025|2.325807|2.005523|1.882228|1.996500|2.308537|2.548211|3.152338|0.070202|2.011507|2.537565|8.508170|45.445693|7.801211|11.296621|8.138314|5.297162|4.673182|5.325539|8.214290|14.447681|97.533100| |17.557656|8.813009|0.211861|6.959560|9.949860|8.081194|4.347738|0.120501|3.970817|3.962670|3.365071|2.977474|2.981224|3.370073|3.366292|2.777740|2.362382|2.309442|2.616604|3.218524|3.189142|0.066146|2.034930|2.733691|7.660877|28.387504|6.834626|5.805186|3.632755|3.282965|2.871410|2.744635|2.934010|3.375336|7.643729|0.500000| |17.590861|8.846529|0.214442|5.533769|8.429820|6.084233|3.393043|0.093178|3.042153|2.944637|2.587731|2.381847|2.432286|2.719239|2.866211|2.395623|2.111936|2.125249|2.432314|2.898555|3.073928|0.065280|1.956595|2.574935|9.667020|33.732665|7.339012|6.752077|4.687959|3.982394|3.491008|3.461901|3.887356|4.598430|10.547660|0.299954|0.500000| |17.588733|8.826745|0.173807|6.976656|11.976893|6.838540|3.897447|0.114008|3.331619|3.284628|2.775846|2.464788|2.483769|2.826777|3.199098|2.676068|2.318693|2.292201|2.596591|3.129600|3.207152|0.066937|2.051335|2.739531|9.632073|31.366814|6.873740|6.741273|3.821333|3.219340|2.794394|2.757045|3.101707|3.710837|9.109679|0.301046|0.300349|0.500000| |5.460826|7.455492|0.237743|9.432620|10.866954|26.069018|9.027004|0.182305|7.385221|5.441135|4.251781|4.032680|4.662937|6.379518|6.370709|4.432986|3.541336|3.490690|4.238056|6.070752|4.780658|0.097167|2.884092|3.878401|6.933015|32.027868|9.831630|6.312746|3.671971|3.574332|2.941340|2.592442|2.623793|3.045069|6.517341|0.162323|0.125093|0.126956|0.500000| |3.656798|3.667160|0.096793|4.674120|7.955817|7.695358|7.041299|0.225481|8.915792|17.701239|8.929996|5.648737|4.961687|5.655476|4.729075|4.371547|3.332054|2.877234|2.981311|3.645144|3.363992|0.065105|2.242488|3.240809|4.027497|18.134663|4.845980|4.078826|2.209968|2.115001|1.883594|1.763971|1.815534|2.019470|4.566360|0.117297|0.085375|0.100032|0.138058|0.500000| |2.745073|2.695919|0.074801|3.077348|5.135409|4.929201|4.091832|0.114102|5.630572|8.924131|17.713598|8.909922|5.650704|4.957720|3.274168|3.204345|2.645011|2.322178|2.353411|2.717537|2.756727|0.053645|1.882856|2.717853|3.069831|14.407157|3.863515|3.255831|1.844601|1.818363|1.665572|1.561643|1.576436|1.704104|3.793640|0.087925|0.068132|0.073482|0.099049|0.215831|0.500000| |2.351483|2.401379|0.069434|2.654510|4.319756|4.344984|3.534134|0.090924|4.927695|5.643484|8.907317|17.715308|8.907224|5.640435|3.072663|3.029522|2.597996|2.323504|2.347122|2.647344|2.786340|0.054193|1.915052|2.755762|2.785165|13.646756|3.762498|3.067227|1.779834|1.807387|1.668602|1.539574|1.520842|1.624246|3.541190|0.073355|0.060025|0.061368|0.092784|0.124186|0.214573|0.500000| |2.420913|2.621902|0.078178|2.913891|4.618499|4.985130|4.073227|0.096629|5.633278|4.962669|5.651444|8.912478|17.713527|8.927784|3.799742|3.660168|3.169359|2.894538|2.968058|3.351465|3.486835|0.067323|2.364329|3.386639|3.059087|15.561861|4.487245|3.456410|2.009201|2.082871|1.893372|1.703185|1.660245|1.784703|3.825827|0.073469|0.061903|0.062036|0.111486|0.107667|0.124134|0.214664|0.500000| |2.967687|3.471784|0.103878|4.138294|6.341966|7.867798|6.934745|0.141470|8.908488|5.655306|4.958249|5.647291|8.931602|17.717468|6.962981|5.847112|4.652050|4.289561|4.694860|5.879378|5.063426|0.095684|3.237652|4.623764|3.989747|20.548152|6.265837|4.485061|2.502286|2.557971|2.226072|1.969895|1.941287|2.151072|4.610718|0.087830|0.073704|0.075468|0.177936|0.124202|0.107610|0.124189|0.215983|0.500000| |2.640759|2.978003|0.080152|3.862314|6.976044|6.310323|7.116467|0.197094|6.585402|5.362022|4.257937|3.950985|4.371812|5.601877|8.870207|17.707357|8.996829|5.682239|5.016063|5.637109|5.042664|0.089546|3.494650|5.611706|3.623516|17.989729|5.051931|4.236255|2.104413|2.033141|1.784357|1.643694|1.678440|1.880303|4.228126|0.075989|0.064281|0.072515|0.113567|0.139877|0.101157|0.091959|0.104727|0.150722|0.500000| |2.107548|2.392295|0.065203|2.897459|5.285181|4.403636|4.088746|0.110171|3.747688|3.203448|2.818823|2.790837|3.128200|3.684456|5.578513|8.905408|17.730914|8.859169|5.634862|4.876069|5.976591|0.099735|4.741979|9.121964|3.086540|16.188757|4.549090|3.958833|1.912879|1.864918|1.649179|1.518687|1.542381|1.714515|3.845041|0.058955|0.052915|0.058012|0.083290|0.084858|0.070045|0.069064|0.081866|0.109511|0.215397|0.500000| |3.768274|5.262338|0.149903|6.686128|10.161795|10.383565|6.845610|0.151675|4.856546|3.678633|3.019862|2.959100|3.475983|4.608238|8.866964|5.596926|4.879708|5.589086|8.878548|17.773826|9.063661|0.183984|4.631655|5.869873|6.657988|37.727234|13.476422|8.043666|3.785637|3.617961|2.880086|2.515303|2.564549|3.045868|6.583263|0.099836|0.091975|0.096827|0.200565|0.097008|0.072882|0.070936|0.088994|0.149762|0.123543|0.106295|0.500000| |1.930603|2.270455|0.063521|2.498853|4.440339|3.526565|2.721727|0.070697|2.406700|2.069243|1.870550|1.897628|2.146734|2.463774|3.439844|3.462401|4.233968|6.035991|5.936785|4.186402|12.217903|0.210678|17.775247|12.413500|3.190080|18.863996|5.400293|4.882353|2.245336|2.228022|1.954026|1.769998|1.776508|1.975681|4.339812|0.051683|0.050423|0.052348|0.070331|0.055369|0.047360|0.048388|0.059017|0.077361|0.081328|0.107359|0.106214|0.500000| |6.784858|9.170912|0.180903|7.383808|13.771069|6.735098|3.868843|0.108683|3.070680|2.798170|2.364329|2.187916|2.309822|2.707678|3.575849|2.909977|2.612005|2.727928|3.252161|3.881455|4.148393|0.089803|2.555003|3.288014|25.833938|61.709096|10.751740|13.817800|5.547902|4.125790|3.306856|3.198025|3.729581|5.038692|13.111510|0.140175|0.165923|0.198744|0.124109|0.081556|0.061103|0.054469|0.058963|0.076466|0.074753|0.063983|0.127396|0.065184|0.500000| |3.559481|4.475039|0.151306|3.676326|5.597395|4.842279|2.906865|0.072794|2.621710|2.298062|2.087139|2.103296|2.342618|2.650951|2.889483|2.403898|2.266548|2.487136|3.030006|3.383517|4.236367|0.098390|2.568285|3.139393|6.540293|47.570231|14.045303|8.664734|8.968209|17.768405|8.890353|5.647363|4.947030|5.672452|9.610629|0.090165|0.102780|0.085876|0.110170|0.061547|0.052975|0.053591|0.063603|0.080001|0.060750|0.055896|0.115125|0.067826|0.109264|0.500000| 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