Version2.4 2021-05-21T10:20:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1CCN(CC1)c2ccc(c(c2)C(=O)[O-])NS(=O)(=O)c3ccc(cc3)C(C)C C33007293 RHF 6-31G(d) (6D,7F) CC1CCN(CC1)c2ccc(c(c2)C(=O)[O-])NS(=O)(=O)c3ccc(cc3)C(C)C C01[X(C22H27N2O4S1)] 162 C1 493 CC1CCN(CC1)c1ccc(c(c1)C(=O)[O-])NS(=O)(=O)c1ccc(cc1)C(C)C CC1CCN(CC1)c1ccc(c(c1)C(=O)[O-])NS(=O)(=O)c1ccc(cc1)C(C)C CC(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2C([O-])=O)N3CCC(C)CC3 InChIKey=YDGRUKWAZBAMAS-UHFFFAOYSA-M InChI=1S/C22H28N2O4S/c1-15(2)17-4-7-19(8-5-17)29(27,28)23-21-9-6-18(14-20(21)22(25)26)24-12-10-16(3)11-13-24/h4-9,14-16,23H,10-13H2,1-3H3,(H,25,26)/p-1 InChI=1/C22H28N2O4S/c1-15(2)17-4-7-19(8-5-17)29(27,28)23-21-9-6-18(14-20(21)22(25)26)24-12-10-16(3)11-13-24/h4-9,14-16,23H,10-13H2,1-3H3,(H,25,26)/p-1/fC22H27N2O4S/q-1 CC1CCN(CC1)c2ccc(c(c2)C(=O)[O-])NS(=O)(=O)c3ccc(cc3)C(C)C C01[X(C22H27N2O4S1)] 162 C01 493 CC1CCN(CC1)c1ccc(c(c1)C(=O)[O-])NS(=O)(=O)c1ccc(cc1)C(C)C C[C@@H]1CC[N@](CC1)[C]1[CH][CH][C]([C]([CH]1)[C]([O])=O)N[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)C CC(C)[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)N[C]2[CH][CH][C]([CH][C]2C([O])=O)N3CCC(C)CC3 InChIKey=QAWWVPJZADRGRA-UHFFFAOYSA-N InChI=1S/C22H27N2O4S/c1-15(2)17-4-7-19(8-5-17)29(27,28)23-21-9-6-18(14-20(21)22(25)26)24-12-10-16(3)11-13-24/h4-9,14-16H,10-13H2,1-3H3,(H,23,27,28) InChI=1/C22H27N2O4S/c1-15(2)17-4-7-19(8-5-17)29(27,28)23-21-9-6-18(14-20(21)22(25)26)24-12-10-16(3)11-13-24/h4-9,14-16H,10-13H2,1-3H3,(H,23,27,28)/f/h23H 2988.0215830823 -1654.6831284 1-A 16042.0729 111 382 493 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.09008 -20.43645 -20.43096 -20.34097 -20.33422 -15.46699 -15.46325 -11.18319 -11.16679 -11.16535 -11.16300 -11.16178 -11.16083 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0.3579 0.8525 0.8571 0.7229 0.8543 0.8110 0.6667 0.8553 0.7329 0.7548 0.8481 0.7519 0.8554 0.8417 0.6430 0.8472 0.8571 0.8502 0.6360 0.8569 0.8129 0.6524 0.7661 0.8021 0.5554 0.8340 0.5510 0.6240 0.8473 0.3841 0.7103 0.7765 0.7239 0.6598 0.0267 0.1900 0.2750 0.8559 0.7858 0.8571 0.8571 0.7739 0.7948 0.4737 0.8201 0.7894 0.4222 0.5186 0.5676 0.5239 0.2805 0.3645 0.3070 0.3450 0.2200 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 6 6 7 6 6 6 6 6 6 6 6 6 8 8 7 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8756.5551 21839.6806 25374.3143 0.99990 0.01306 0.00497 -0.01306 0.99991 -0.00000 -0.00497 -0.00006 0.99999 1 0.00989 0.00397 0.00341 0.20610 0.08264 0.07112 17.54 26.99 37.84 53.43 65.38 75.52 87.19 113.97 138.96 173.55 182.06 212.65 236.59 258.26 297.59 324.25 346.57 356.20 361.30 371.74 391.40 396.83 420.64 425.74 461.23 482.07 515.08 528.37 551.89 591.84 623.40 653.92 663.07 676.36 688.81 697.55 708.10 750.17 753.53 790.38 818.55 889.74 896.38 930.92 961.20 995.42 1007.09 1018.39 1084.24 1145.98 1164.89 1183.08 1209.56 1230.83 1269.90 1289.22 1300.38 1320.70 1358.33 1363.51 1384.66 1388.90 1412.41 1417.48 1458.07 1484.99 1499.54 1510.22 1536.87 1545.96 1552.53 1560.21 1561.71 1586.59 1588.67 1602.48 1631.26 1641.33 1673.58 1708.93 1716.77 1727.58 1740.56 1761.90 1767.50 1798.81 1806.17 1825.64 1840.12 1844.41 1852.56 1890.86 1907.74 1913.60 1932.09 1935.17 1967.55 2010.09 2025.31 2028.87 2067.82 2090.10 2093.38 2110.30 2132.29 2140.90 2167.16 2171.79 2187.57 2200.78 2232.09 2233.54 2247.26 2250.95 2254.20 2270.45 2273.01 2334.96 2337.71 2349.88 2356.81 2358.03 2364.65 2366.87 2370.47 2377.91 2378.65 2395.52 2420.71 2426.51 2541.86 2563.41 2606.42 2607.58 2747.51 4447.30 4460.09 4540.54 4581.66 4585.55 4595.01 4596.90 4602.92 4615.22 4640.49 4648.13 4669.84 4676.18 4677.95 4688.92 4696.16 4705.72 4715.00 4738.64 4831.23 4841.76 4848.76 4878.61 4913.55 4914.96 4917.67 4985.13 0.497235 0.522877 0.523821 0.438381 -1654.185893 -1654.160251 -1654.159307 -1654.244747 2.865672D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CC1CCN(CC1)c2ccc(c(c2)C(=O)[O-])NS(=O)(=O)c3ccc(cc3)C(C)C C33007293 RHF 6-31G(d) (6D,10F) C1 415.169154 |X|Y|Z| 104.383019 59.779746 39.654886 62.780804 20 6 7 16 17 2 1 |36.858105| |12.464146|36.858105| |7.508787|12.437451|36.858105| |4.893796|7.530804|12.474247|36.858105| |4.418168|6.543525|7.804064|13.160583|53.358707| |4.893829|7.528898|6.600148|7.909199|17.820801|36.858105| |7.507794|12.438230|7.630854|6.590145|10.575747|12.482769|36.858105| |3.319539|4.411163|5.079352|7.780374|18.159482|7.862321|5.095873|36.858105| |2.888985|3.727394|4.321786|6.567792|10.466769|5.550949|3.978076|13.735218|36.858105| |2.395716|2.943721|3.303590|4.465693|6.940623|4.137534|3.158076|7.915733|13.750177|36.858105| |2.232818|2.681810|2.941207|3.755376|6.141283|3.817216|2.969692|6.814899|7.911952|13.748755|36.858105| |2.410420|2.899232|3.139905|3.929537|6.976134|4.364799|3.353348|7.820401|6.817893|7.888144|13.580819|36.858105| |2.918924|3.647966|3.989868|5.183812|10.707786|6.168589|4.398968|13.714659|7.999621|6.939954|7.973378|13.746318|36.858105| |2.152289|2.495106|2.633185|3.087724|5.264198|3.533430|2.900751|4.981944|4.387046|4.921673|7.287373|12.284945|7.578803|36.858105| |2.251114|2.578152|2.681573|3.045575|5.260752|3.628825|3.065717|4.630060|3.847536|3.996650|5.215497|8.098247|6.987631|15.616306|73.516695| |1.894477|2.164772|2.278304|2.642500|4.301962|2.925365|2.456832|3.960626|3.764272|4.455066|6.580262|8.002370|5.276702|15.266431|15.259226|73.516695| |1.913499|2.235082|2.414646|2.945080|4.591572|2.992703|2.440356|4.513739|5.134799|7.817467|13.362916|7.787765|5.152007|6.376274|8.073104|12.877091|53.358707| |1.734579|1.992204|2.182335|2.612968|3.869771|2.500616|2.112302|3.593606|4.160772|5.849003|7.098629|5.040369|3.853431|4.473721|6.233885|9.053111|15.944127|388.023441| |1.552517|1.756068|1.889607|2.202794|3.255709|2.169599|1.866991|2.910708|3.233396|4.196097|5.023117|4.027206|3.161612|3.947432|5.645163|8.534524|10.622551|94.516011|73.516695| |1.751052|2.020122|2.233587|2.703860|3.864088|2.479152|2.096919|3.538384|4.373268|6.166930|6.043568|4.261895|3.530311|3.589187|5.242446|6.792238|10.331757|94.304891|13.699592|73.516695| |1.762647|2.004469|2.240984|2.645958|3.884179|2.445761|2.109705|3.530440|3.873139|4.908272|5.829341|4.828268|3.846801|4.459608|6.455085|8.622232|9.447408|76.162756|12.987145|13.113626|36.858105| |1.753179|1.975331|2.188022|2.531774|3.800503|2.420366|2.110400|3.399479|3.488917|4.177750|5.245372|4.973269|3.920317|5.166031|7.542085|10.254904|8.118569|49.296286|10.528501|8.788156|13.745077|36.858105| |1.722481|1.912423|2.133841|2.411006|3.556957|2.261433|2.022368|3.053362|3.052275|3.433936|4.024683|4.035405|3.454919|4.227543|6.728731|7.864854|5.741000|33.595545|7.534453|6.821476|7.975167|13.756891|36.858105| |1.699876|1.876402|2.124874|2.385125|3.404290|2.143885|1.941472|2.858346|2.912132|3.204549|3.516907|3.423776|3.078832|3.381335|5.501756|6.105500|4.887020|29.686667|6.550741|6.567244|6.839695|7.869268|13.706024|36.858105| |1.709644|1.903175|2.175169|2.483278|3.470116|2.165082|1.943290|2.942197|3.133884|3.514671|3.693908|3.387294|3.051074|3.167822|5.046252|5.720559|5.161776|33.620377|7.068579|7.935709|7.958150|6.869286|7.977249|13.685695|36.858105| |1.740915|1.966806|2.235348|2.619751|3.698949|2.304732|2.022139|3.251699|3.619039|4.334312|4.572729|3.887223|3.358830|3.506587|5.358439|6.458830|6.686950|49.440972|9.350427|11.724458|13.750211|7.918175|6.896253|7.888403|13.772118|36.858105| |1.629092|1.765567|1.994385|2.174020|3.060473|1.951183|1.810793|2.475509|2.470761|2.618516|2.808307|2.815059|2.636410|2.824146|4.794265|5.017786|3.826639|22.262321|5.095637|5.100954|4.423024|4.998895|7.541895|12.517365|7.492617|4.990986|36.858105| |1.452836|1.561448|1.745406|1.886984|2.624679|1.701416|1.589358|2.103318|2.131912|2.269292|2.399079|2.358128|2.207148|2.367825|4.009602|4.288875|3.344818|19.898308|4.713893|4.657318|3.740276|3.998904|5.302338|7.518048|6.074398|4.305521|12.411647|36.858105| |1.760326|1.897460|2.183311|2.348837|3.237824|2.037066|1.916437|2.555355|2.524886|2.584019|2.685433|2.719779|2.654479|2.647823|4.579543|4.549265|3.518563|19.870194|4.446776|4.718202|3.748159|4.012832|5.327325|7.523309|6.065895|4.310571|12.411601|7.523998|36.858105| |17.524766|8.764853|6.834194|4.513094|5.249537|4.056021|5.464162|3.001102|2.701140|2.259073|2.085803|2.210629|2.623841|1.973217|3.628752|3.124409|2.456406|11.799573|2.642933|3.006684|1.689334|1.668063|1.645538|1.641426|1.662567|1.687237|1.581000|1.419875|1.718283|0.500000| |17.527517|8.767799|5.465317|4.056976|5.246410|4.511380|6.836068|3.003857|2.636866|2.225012|2.093058|2.259946|2.697955|2.045794|3.816436|3.220497|2.466763|11.641831|2.629173|2.928419|1.647718|1.643214|1.608004|1.577348|1.582479|1.616951|1.511531|1.356409|1.616686|0.301309|0.500000| |17.526386|8.783017|6.787645|4.531947|5.788385|4.535930|6.786806|3.238253|2.772611|2.326662|2.205139|2.415087|2.928356|2.187565|4.125852|3.407561|2.578593|12.244080|2.745332|3.060797|1.774371|1.784522|1.771641|1.747576|1.738945|1.752278|1.689704|1.498681|1.838141|0.301380|0.301461|0.500000| |8.924115|17.462351|8.929475|6.871095|7.860094|6.854203|8.926540|4.155452|3.700050|2.927714|2.617449|2.758438|3.385166|2.359994|4.262980|3.689145|2.990994|13.952980|3.080938|3.581161|1.939800|1.888981|1.812362|1.781260|1.825654|1.905740|1.667136|1.488261|1.777464|0.213193|0.213181|0.173580|0.500000| |6.824314|8.805119|17.499876|8.857904|7.678739|4.926821|5.525327|4.168692|3.814686|3.004020|2.649676|2.751584|3.346543|2.334631|4.183819|3.662244|3.024605|14.593008|3.172964|3.787712|2.109221|2.039324|2.001037|2.022921|2.092461|2.139292|1.914366|1.694392|2.111174|0.203441|0.139979|0.166831|0.216022|0.500000| |6.928949|8.845998|17.519969|8.902870|9.580331|5.774698|6.837103|4.820126|3.978796|3.139301|2.883127|3.150928|4.015345|2.695579|4.970279|4.116287|3.238392|15.371314|3.337171|3.875672|2.272147|2.254996|2.235827|2.229455|2.247426|2.269467|2.117836|1.833772|2.351007|0.171736|0.140834|0.205351|0.174387|0.301802|0.500000| |4.509871|6.779350|8.873470|17.382048|12.229642|7.034196|5.758350|6.652415|6.548205|4.468275|3.613409|3.616284|4.518927|2.848999|4.909927|4.429275|3.919927|18.247277|3.859482|4.828612|2.522173|2.371844|2.232107|2.213064|2.337193|2.502943|2.009279|1.771588|2.145000|0.119308|0.107738|0.110974|0.202934|0.216831|0.174261|0.500000| |4.070443|5.497372|8.852888|17.587701|12.553316|5.713253|4.924631|7.336445|6.804292|4.721058|3.907903|3.982789|5.056459|3.108034|5.369788|4.770783|4.175397|19.863060|4.119883|5.194925|2.904337|2.743283|2.635217|2.656518|2.805501|2.942890|2.409588|2.073041|2.645362|0.108265|0.094809|0.108885|0.140635|0.212744|0.216925|0.301826|0.500000| |4.487094|6.734819|5.747894|7.056807|12.279519|17.376643|8.828755|6.764723|5.539501|4.149233|3.691684|3.989130|5.201098|3.222598|5.712362|4.886703|4.001508|17.513805|3.812135|4.420890|2.345922|2.281485|2.111029|2.011543|2.058921|2.217614|1.824234|1.610630|1.891658|0.107234|0.118639|0.110608|0.200831|0.128666|0.132627|0.208608|0.144055|0.500000| |4.073279|5.500971|4.937209|5.717534|12.513204|17.625356|8.864137|7.456814|5.164335|4.114702|4.028971|4.878090|7.006451|4.047202|7.581128|5.806924|4.302581|18.282881|4.003732|4.422622|2.497761|2.515200|2.329484|2.165283|2.158019|2.303868|1.962154|1.706567|2.019522|0.094849|0.108255|0.109088|0.140396|0.108341|0.129386|0.143621|0.128238|0.302416|0.500000| |6.940047|8.848318|6.827403|5.747612|9.514285|8.911422|17.518416|4.824110|3.685973|3.002895|2.907525|3.375007|4.451372|3.000090|5.808581|4.467246|3.270133|14.846241|3.292701|3.633692|2.126473|2.163573|2.099955|2.008295|1.980611|2.034644|1.889823|1.645448|2.010687|0.140939|0.172178|0.205715|0.174390|0.139463|0.200401|0.132469|0.128626|0.173888|0.217680|0.500000| |6.812803|8.804336|5.525821|4.927620|7.656544|8.860856|17.505181|4.188442|3.427403|2.823456|2.687529|3.008650|3.777978|2.674835|5.040646|4.087602|3.073651|13.906058|3.116771|3.444841|1.930028|1.934686|1.849468|1.769121|1.767697|1.842412|1.655678|1.467479|1.736394|0.139838|0.203100|0.166495|0.216146|0.123446|0.139511|0.129113|0.108227|0.215840|0.212524|0.301937|0.500000| |2.986010|3.889529|4.598771|7.235484|9.476754|5.225878|3.909966|8.873084|17.723448|8.977886|5.652829|4.924247|5.657284|3.516683|5.641065|5.539429|5.689535|25.828881|5.142710|7.132934|3.390324|3.021631|2.706549|2.653526|2.900197|3.305682|2.293914|2.011512|2.375811|0.079019|0.075238|0.078022|0.110959|0.116807|0.112456|0.229366|0.209652|0.153634|0.127350|0.097971|0.093904|0.500000| |2.193432|2.649160|2.957540|3.875044|5.627403|3.487475|2.767794|5.641367|8.923928|17.768097|8.958142|5.631831|4.990745|4.021871|5.916753|6.856931|9.808685|44.422253|7.861826|13.825922|4.838380|3.902979|3.216179|3.074835|3.488453|4.433438|2.513661|2.227390|2.465250|0.058276|0.056870|0.058852|0.074378|0.076831|0.077532|0.111657|0.114778|0.099750|0.095062|0.072742|0.069816|0.217072|0.500000| |3.052741|3.741168|3.971102|4.773599|9.858137|6.260972|4.734548|8.906678|5.669964|4.990947|5.687678|9.057615|17.766288|7.251491|14.524988|8.774461|5.704329|23.318260|4.978020|5.307255|3.363721|3.566492|3.265605|2.898313|2.792347|2.973773|2.553628|2.133683|2.588379|0.074862|0.078750|0.086960|0.093673|0.091179|0.115003|0.113050|0.126193|0.137827|0.213359|0.141277|0.112960|0.124012|0.108236|0.500000| |1.847397|2.134685|2.275469|2.712418|4.287075|2.859546|2.361986|4.091619|4.323106|5.835022|9.498120|7.702341|4.951091|7.805116|9.274750|19.266013|25.451599|61.346797|13.327626|10.025549|6.232929|6.179890|4.326168|3.520426|3.545898|4.368812|2.789319|2.434037|2.526755|0.048164|0.048891|0.051158|0.057901|0.057925|0.062925|0.072906|0.077561|0.077120|0.085740|0.065366|0.061218|0.099032|0.146207|0.117274|0.500000| 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|1.609305|1.734741|1.938100|2.093445|2.989713|1.927624|1.797965|2.405825|2.354582|2.483666|2.713502|2.794479|2.614999|2.901340|5.020666|5.161038|3.700722|20.908554|4.881412|4.692646|4.025730|4.848846|7.485824|9.018870|5.608348|4.207942|17.537844|8.953438|8.955039|0.043143|0.041650|0.046626|0.045302|0.051308|0.057495|0.053534|0.063591|0.049781|0.054379|0.052550|0.045845|0.060282|0.065483|0.071670|0.076605|0.115404|0.231920|0.139981|0.096448|0.500000| |1.444776|1.555844|1.748070|1.896989|2.604352|1.682410|1.569386|2.085808|2.147820|2.288408|2.373150|2.288847|2.151124|2.249240|3.777283|4.065849|3.307033|20.031027|4.699717|4.825569|3.720376|3.746744|4.660609|6.716729|6.501826|4.534708|8.736969|17.545413|6.793070|0.039436|0.037405|0.041187|0.041404|0.047509|0.050682|0.049808|0.058265|0.044522|0.046524|0.044818|0.040219|0.056900|0.063252|0.057175|0.065775|0.087302|0.116554|0.214003|0.112202|0.173735|0.500000| |1.404035|1.494118|1.663279|1.772786|2.455800|1.604329|1.516018|1.938176|1.945427|2.040943|2.145321|2.135227|2.027919|2.156076|3.710110|3.875386|2.962406|17.220081|4.109578|4.060958|3.105595|3.332722|4.271432|5.482355|4.586544|3.478637|8.777985|17.526012|6.883572|0.038203|0.036461|0.040395|0.039477|0.045004|0.048758|0.046185|0.053810|0.042133|0.044655|0.043763|0.038997|0.051291|0.055486|0.055082|0.060178|0.080870|0.117610|0.134148|0.085671|0.215516|0.301618|0.500000| |1.382099|1.487092|1.645558|1.784593|2.504179|1.638725|1.524107|2.021194|2.055154|2.217981|2.376517|2.325023|2.141038|2.373567|3.990855|4.390377|3.392356|20.434285|4.987013|4.697908|3.809701|4.140920|5.396972|6.898997|5.591387|4.228188|8.761067|17.558385|5.473755|0.037422|0.036043|0.039484|0.039528|0.044237|0.047740|0.046822|0.053946|0.043269|0.045967|0.043715|0.039311|0.053637|0.060742|0.057437|0.069326|0.098059|0.143037|0.151744|0.100773|0.213449|0.301744|0.300873|0.500000| 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