Version2.1 2020-12-17T10:35:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccc(cc3)Cl)CC(=O)Nc4c(cccc4F)F C12858961 RHF 6-31G(d) (6D,7F) CC[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccc(cc3)Cl)CC(=O)Nc4c(cccc4F)F C01[X(C23H20Cl1F2N4O2S1)] 153 C1 543 CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)Cl)CC(=O)Nc1c(F)cccc1F CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)Cl)CC(=O)Nc1c(F)cccc1F CC[NH+](CC(=O)Nc1c(F)cccc1F)CC2=Nc3scc(c4ccc(Cl)cc4)c3C(=O)N2 InChIKey=GRIUDFZVKRAIHU-UHFFFAOYSA-O InChI=1S/C23H19ClF2N4O2S/c1-2-30(11-19(31)29-21-16(25)4-3-5-17(21)26)10-18-27-22(32)20-15(12-33-23(20)28-18)13-6-8-14(24)9-7-13/h3-9,12H,2,10-11H2,1H3,(H,29,31)(H,27,28,32)/p+1 InChI=1/C23H19ClF2N4O2S/c1-2-30(11-19(31)29-21-16(25)4-3-5-17(21)26)10-18-27-22(32)20-15(12-33-23(20)28-18)13-6-8-14(24)9-7-13/h3-9,12H,2,10-11H2,1H3,(H,29,31)(H,27,28,32)/p+1/fC23H20ClF2N4O2S/h27,29-30H/q+1 CC[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccc(cc3)Cl)CC(=O)Nc4c(cccc4F)F C01[X(C23H20Cl1F2N4O2S1)] 153 C01 543 CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)Cl)CC(=O)Nc1c(F)cccc1F CC[NH](CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][C]([CH][CH]2)Cl)C(=O)N1)CC(=O)N[C]1[C]([CH][CH][CH][C]1F)F CC[NH](CC(=O)N[C]1[C](F)[CH][CH][CH][C]1F)CC2=N[C]3SC=C([C]4[CH][CH][C](Cl)[CH][CH]4)[C]3C(=O)N2 InChIKey=UUDQMTIEDZYZEP-UHFFFAOYSA-N InChI=1S/C23H20ClF2N4O2S/c1-2-30(11-19(31)29-21-16(25)4-3-5-17(21)26)10-18-27-22(32)20-15(12-33-23(20)28-18)13-6-8-14(24)9-7-13/h3-9,12,30H,2,10-11H2,1H3,(H,29,31)(H,27,28,32) InChI=1/C23H20ClF2N4O2S/c1-2-30(11-19(31)29-21-16(25)4-3-5-17(21)26)10-18-27-22(32)20-15(12-33-23(20)28-18)13-6-8-14(24)9-7-13/h3-9,12,30H,2,10-11H2,1H3,(H,29,31)(H,27,28,32)/f/h27,29H 3532.3131455339 -2305.8315891 1-A 25649.3822 126 417 543 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708.31 732.98 745.38 785.64 794.83 815.89 850.26 859.77 878.23 886.67 932.96 935.27 951.69 968.62 990.56 1033.53 1050.33 1084.40 1100.35 1113.69 1116.67 1151.77 1168.66 1201.65 1247.35 1260.35 1279.92 1301.28 1320.51 1329.18 1342.82 1356.80 1372.20 1445.32 1454.08 1484.05 1492.84 1520.71 1553.55 1565.97 1580.83 1583.54 1605.08 1609.21 1616.97 1632.65 1664.04 1673.83 1706.35 1717.06 1726.87 1748.60 1752.58 1767.97 1825.00 1866.78 1883.59 1894.29 1898.33 1899.60 1938.57 1951.75 1976.57 2003.98 2007.76 2016.21 2048.02 2074.77 2087.61 2095.30 2174.24 2203.03 2203.84 2228.30 2246.89 2275.43 2284.75 2324.07 2333.25 2344.04 2345.30 2360.32 2374.55 2376.39 2384.45 2391.09 2405.05 2432.23 2481.85 2501.85 2539.43 2597.93 2602.54 2628.17 2659.54 2830.28 2890.60 4644.17 4705.65 4712.41 4718.44 4746.77 4763.90 4787.84 4806.73 4840.26 4859.20 4880.01 4886.00 4900.86 4906.65 4912.46 4919.62 4958.23 5146.92 5502.53 5535.16 0.435244 0.462978 0.463922 0.370543 -2305.396345 -2305.368611 -2305.367667 -2305.461046 3.131947D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE CC[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccc(cc3)Cl)CC(=O)Nc4c(cccc4F)F C12858961 RHF 6-31G(d) (6D,10F) C1 489.096357 |X|Y|Z| 60.877311 28.134766 145.435967 62.920215 26 6 7 16 21 4 1 |36.858105| |12.532405|36.858105| |7.581963|12.585367|53.358707| |7.458942|9.231230|25.498000|0.500000| |5.989312|7.638390|17.440291|0.259620|36.858105| |4.529590|5.065528|10.547727|0.216031|12.600215|36.858105| |3.612707|3.894386|7.013802|0.139789|7.801532|14.137402|53.358707| |3.479405|3.767478|6.417154|0.122131|7.305698|9.269949|25.934888|0.500000| |2.954941|3.087887|5.294131|0.110340|5.030204|7.802367|18.360846|0.259884|36.858105| |2.578177|2.674096|4.380802|0.089616|4.072251|5.458683|11.566543|0.220767|16.034524|73.516695| |2.908386|3.005106|5.208502|0.114873|4.498299|6.993101|10.912154|0.161675|13.056850|14.132144|36.858105| |2.438082|2.484368|4.117546|0.090911|3.364272|4.588561|6.849923|0.114600|7.248022|10.792166|13.137792|36.858105| |2.418436|2.452221|4.043962|0.091619|3.133662|4.116109|5.604273|0.095181|5.127556|7.675356|8.291809|14.132744|36.858105| |2.917129|2.977381|5.090025|0.121816|3.739057|4.959877|5.975111|0.099112|4.825106|6.820600|7.413539|7.347289|11.005224|388.023441| |3.388160|3.529951|6.445262|0.151710|5.228554|8.512101|9.873526|0.145940|7.862080|9.515428|13.944668|8.127274|7.792887|78.971469|36.858105| |4.354829|4.725345|9.788900|0.242894|7.964775|15.011762|11.200621|0.164877|6.648200|8.371500|7.798267|5.188479|5.016794|50.101753|13.837937|53.358707| |2.094065|2.124740|3.408446|0.073438|2.797598|3.585671|5.584874|0.100061|5.822568|10.471477|7.240305|12.797585|7.655627|33.661534|5.046041|5.145357|36.858105| |1.858939|1.904569|3.022383|0.064605|2.426810|2.996095|4.534951|0.083428|4.356869|7.950018|5.128391|7.654496|6.185132|28.753620|4.022727|4.305688|13.710589|36.858105| |1.660598|1.693261|2.633956|0.055745|2.111776|2.523837|3.831445|0.072739|3.541596|6.763952|3.857893|5.053457|4.329028|22.317441|3.147709|3.544568|7.890391|13.756146|36.858105| |1.634794|1.649764|2.537698|0.053487|2.057020|2.434956|3.756542|0.072542|3.465946|6.889718|3.600625|4.470352|3.744423|20.096509|2.919678|3.353003|6.867827|7.985033|13.792552|36.858105| |1.784974|1.783723|2.748238|0.058064|2.264209|2.714877|4.281739|0.082547|4.069440|8.328172|4.131098|5.037686|3.993643|21.504779|3.237960|3.697070|7.903212|6.885522|7.920094|13.759421|36.858105| |2.036713|2.034569|3.196206|0.068237|2.663894|3.327328|5.331839|0.099129|5.461514|10.884684|5.814815|7.580265|5.304239|27.054700|4.210529|4.582479|13.696934|7.962526|6.873937|7.976336|13.791262|36.858105| |1.432549|1.442770|2.180648|0.045627|1.751631|2.011335|3.059660|0.060363|2.687016|5.316651|2.720486|3.175172|2.806467|16.007688|2.307446|2.745419|4.221895|4.777126|7.049001|10.958401|7.045254|4.777299|448.794386| |5.027322|7.642232|17.407448|0.264824|7.705734|6.051229|6.023283|0.113196|3.532307|5.286296|3.543808|2.886856|2.876701|25.672255|4.336448|8.197875|2.407535|2.191944|1.908705|1.810400|1.922566|2.211967|12.540487|36.858105| |4.585040|6.136233|10.628320|0.221735|5.095531|4.558156|4.764221|0.088622|2.995818|4.538828|3.165841|2.700225|2.809365|25.928797|3.949688|6.921957|2.249952|2.077162|1.810699|1.705095|1.793366|2.050390|11.870783|12.451030|36.858105| |5.173518|6.250038|9.991255|0.247059|4.783331|4.386966|4.566889|0.084192|2.914505|4.403861|3.145918|2.709357|2.871685|27.270477|4.003812|6.969098|2.242339|2.052601|1.788995|1.692744|1.791004|2.054690|11.776564|8.086993|15.916124|73.516695| |3.518946|4.464278|7.078404|0.142990|3.930228|3.648503|4.057695|0.076666|2.636757|4.085593|2.784525|2.451766|2.565020|22.865027|3.345087|5.431698|2.083434|1.966869|1.727633|1.614741|1.674304|1.888933|11.340016|7.866603|14.224113|14.978755|53.358707| 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|17.581144|8.714238|9.198629|0.184527|6.437550|4.910209|5.454879|0.108548|3.228220|5.015347|3.101831|2.566402|2.497500|20.983975|3.535156|6.132495|2.212347|1.937705|1.733245|1.722747|1.904156|2.183481|12.080670|4.469664|3.918403|7.617547|4.209716|2.672890|2.472014|2.159963|2.033443|2.133871|2.436387|5.615306|5.786137|0.302974|0.500000| |17.582219|8.835772|9.349923|0.219605|5.238546|4.371422|4.697091|0.089739|2.910082|4.473948|2.971522|2.521348|2.557560|22.547935|3.556137|6.154068|2.139995|1.899309|1.687318|1.652773|1.801017|2.064135|11.584731|4.818683|4.799544|10.526765|4.944008|3.203709|2.963350|2.571793|2.408646|2.523624|2.895935|6.543806|6.853675|0.302121|0.299813|0.500000| 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|6.884444|7.546711|12.356762|0.208473|17.630284|8.940742|9.311090|0.191694|4.629696|6.918830|4.068762|3.121141|2.893970|23.918859|4.537689|8.548334|2.652739|2.286630|2.016755|1.996309|2.222294|2.597172|13.754286|5.658192|4.208132|7.390016|4.536783|2.742259|2.532851|2.162965|2.002553|2.093648|2.427082|5.580481|6.111800|0.146182|0.236976|0.156542|0.211816|0.148411|0.500000| |4.883977|6.490116|12.338416|0.182712|17.605284|8.815153|9.572304|0.205227|4.664394|7.033749|4.016143|3.085698|2.844661|23.271717|4.410870|8.187198|2.640517|2.332455|2.051532|1.997213|2.176731|2.519468|13.778040|7.408528|4.701675|7.427772|5.225101|3.007011|2.713786|2.273970|2.102340|2.221515|2.628548|6.116716|6.551636|0.112690|0.141829|0.117584|0.198625|0.142500|0.302322|0.500000| |2.164558|2.181578|3.507382|0.078871|2.672164|3.347349|4.559825|0.080095|4.041785|6.389546|5.712591|8.809624|17.791990|55.468034|5.464469|5.387115|6.774629|6.263705|4.497992|3.792730|3.885194|4.860206|23.070501|2.522135|2.511580|4.582427|3.181238|2.222249|2.430843|2.216067|1.913177|1.800839|1.918115|3.988196|6.561213|0.053690|0.061695|0.063751|0.056275|0.057784|0.069367|0.068245|0.500000| |1.851789|1.916283|3.059706|0.065577|2.414801|2.968619|4.364752|0.079755|4.045648|7.079003|4.907619|7.090166|6.520244|30.574533|4.071864|4.355265|8.907993|17.724541|8.957702|5.675761|4.959169|5.653193|31.668373|2.262176|2.168611|3.788814|2.826414|1.946548|2.071071|1.891224|1.669153|1.597336|1.706684|3.614953|5.427206|0.046542|0.053030|0.052783|0.050985|0.050661|0.062358|0.064643|0.190480|0.500000| |1.540838|1.577671|2.438045|0.051425|1.932006|2.269092|3.390064|0.064893|3.029148|5.713280|3.276051|4.116286|3.733267|20.064040|2.777444|3.191791|5.623839|8.900501|17.751618|8.928944|5.641904|4.955181|53.819307|1.787139|1.708636|2.991021|2.244363|1.560198|1.637176|1.524940|1.377004|1.327053|1.402658|3.009365|4.145572|0.039387|0.044366|0.043493|0.042601|0.041770|0.051138|0.052497|0.110071|0.215625|0.500000| |1.727501|1.712455|2.602951|0.054732|2.149159|2.526347|3.981500|0.078338|3.654340|7.557654|3.579005|4.099250|3.364848|19.036853|2.887566|3.392942|5.629575|4.961324|5.644725|8.923770|17.753274|8.917027|53.854196|1.806544|1.682402|2.995255|2.134873|1.459668|1.495154|1.381803|1.264838|1.240057|1.323049|2.887769|3.725867|0.044129|0.051476|0.048204|0.046627|0.044181|0.059424|0.057514|0.090858|0.107677|0.124251|0.500000| |2.204065|2.172094|3.402550|0.072801|2.882016|3.622596|5.905195|0.109792|6.066685|12.066774|6.130865|6.976762|4.982115|27.214391|4.434179|4.904111|8.895029|5.652585|4.955001|5.675316|8.981234|17.748500|31.695036|2.299278|2.113452|3.793501|2.613936|1.759424|1.802017|1.635380|1.478775|1.450806|1.567531|3.406993|4.569173|0.054963|0.066622|0.061886|0.058304|0.055102|0.079478|0.074702|0.122724|0.124081|0.107604|0.216264|0.500000| |4.144826|5.602776|12.331240|0.215425|7.518235|6.909661|6.898276|0.126154|4.048353|5.950391|4.074097|3.253971|3.206072|28.501883|4.999622|9.386050|2.678445|2.441024|2.098621|1.969720|2.083979|2.417111|13.501594|17.639999|8.878664|11.271149|9.420836|4.658729|4.090709|3.157939|2.801983|2.951049|3.676394|8.187059|10.293713|0.096790|0.108110|0.111984|0.142855|0.148620|0.147581|0.210487|0.076961|0.070548|0.054461|0.053849|0.069144|0.500000| |4.660039|7.321505|12.316554|0.183893|6.569210|4.931307|5.317955|0.104759|3.142453|4.853793|3.058398|2.540984|2.503597|21.417136|3.556872|6.299670|2.177858|2.003773|1.770754|1.689264|1.786574|2.025951|11.842632|17.610755|8.717352|10.875858|9.557746|4.657706|3.743566|2.979725|2.789621|3.098075|3.983520|9.728706|8.510036|0.112940|0.115091|0.118593|0.201359|0.211248|0.143381|0.200339|0.061854|0.057231|0.046327|0.046960|0.058376|0.299828|0.500000| |3.217070|4.125122|6.541513|0.125938|3.839458|3.545008|4.037667|0.077321|2.618901|4.098926|2.712911|2.387622|2.457944|21.245665|3.174402|5.089831|2.053284|1.952515|1.722609|1.608206|1.660175|1.862799|11.330847|7.528294|9.405154|10.823290|26.011831|9.163945|6.139725|4.403546|4.027593|4.585705|6.649335|14.765867|12.794585|0.081220|0.080111|0.089648|0.106442|0.129109|0.089803|0.108826|0.062252|0.057332|0.045827|0.043200|0.052368|0.198165|0.208837|0.500000| |2.205649|2.364788|3.500259|0.076939|2.225534|2.281138|2.739069|0.051514|1.948180|3.110316|2.171467|2.108358|2.362413|20.341176|2.516475|3.537208|1.838425|1.802490|1.602976|1.476137|1.493082|1.650422|10.515307|2.893640|3.669108|6.724810|5.681014|5.641771|8.979952|17.759132|8.836375|5.608417|4.973167|8.316859|16.654920|0.057326|0.056391|0.066539|0.059411|0.071201|0.056560|0.058861|0.064169|0.053971|0.043412|0.038716|0.045614|0.079808|0.073543|0.102242|0.500000| |2.028753|2.177254|3.063054|0.065302|1.944735|1.919505|2.328859|0.044726|1.632907|2.647134|1.761165|1.692168|1.836573|15.279143|1.993157|2.862811|1.508358|1.476604|1.338443|1.250932|1.268143|1.383830|9.056025|2.518791|3.123362|5.640436|4.927445|4.955907|5.693028|8.947700|17.740917|8.948932|5.695754|9.611217|9.615191|0.054318|0.051341|0.060215|0.055638|0.067042|0.050227|0.052266|0.049733|0.043536|0.036352|0.033277|0.038495|0.067321|0.067013|0.091433|0.213307|0.500000| 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