Version2.1 2021-01-12T17:21:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C([C@@H](N2C(=[NH+]1)N=C([N-]2)SCc3ccccc3Cl)c4ccc(c(c4)OC)OC)C(=O)N C04176677 RHF 6-31G(d) (6D,7F) CC1=C([C@@H](N2C(=[NH+]1)N=C([N-]2)SCc3ccccc3Cl)c4ccc(c(c4)OC)OC)C(=O)N C01[X(C22H22Cl1N5O3S1)] 156 C1 532 COc1cc(ccc1OC)[C@@H]1N2[N-]C(=NC2=[NH+]C(=C1C(=O)N)C)SCc1ccccc1Cl COc1cc(ccc1OC)[C@@H]1N2[N-]C(=NC2=[NH+]C(=C1C(=O)N)C)SCc1ccccc1Cl COc1ccc(cc1OC)[C@@H]2N3[N-]C(=NC3=[NH+]C(=C2C(N)=O)C)SCc4ccccc4Cl InChIKey=PSLOPSNLLXTURA-IBGZPJMESA-N InChI=1S/C22H22ClN5O3S/c1-12-18(20(24)29)19(13-8-9-16(30-2)17(10-13)31-3)28-21(25-12)26-22(27-28)32-11-14-6-4-5-7-15(14)23/h4-10,19H,11H2,1-3H3,(H3,24,25,26,27,29)/t19-/m0/s1 InChI=1/C22H22ClN5O3S/c1-12-18(20(24)29)19(13-8-9-16(30-2)17(10-13)31-3)28-21(25-12)26-22(27-28)32-11-14-6-4-5-7-15(14)23/h4-10,19H,11H2,1-3H3,(H3,24,25,26,27,29)/t19-/m0/s1/f/h25H,24H2 CC1=C([C@@H](N2C(=[NH+]1)N=C([N-]2)SCc3ccccc3Cl)c4ccc(c(c4)OC)OC)C(=O)N C01[X(C22H22Cl1N5O3S1)] 156 C01 532 COc1cc(ccc1OC)[C@@H]1N2[N-]C(=NC2=[NH+]C(=C1C(=O)N)C)SCc1ccccc1Cl CO[C]1[CH][C]([CH][CH][C]1OC)[C@H]1C(=C(C)N[C]2[N@@]1[N][C]([N]2)SC[C]1[CH][CH][CH][CH][C]1Cl)C(=O)N CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2N3[N][C]([N][C]3NC(=C2C(N)=O)C)SC[C]4[CH][CH][CH][CH][C]4Cl InChIKey=XJVCZVMIPSISTF-IBGZPJMESA-N InChI=1S/C22H22ClN5O3S/c1-12-18(20(24)29)19(13-8-9-16(30-2)17(10-13)31-3)28-21(25-12)26-22(27-28)32-11-14-6-4-5-7-15(14)23/h4-10,19H,11H2,1-3H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1 InChI=1/C22H22ClN5O3S/c1-12-18(20(24)29)19(13-8-9-16(30-2)17(10-13)31-3)28-21(25-12)26-22(27-28)32-11-14-6-4-5-7-15(14)23/h4-10,19H,11H2,1-3H3,(H2,24,29)(H,25,26,27)/t19-/m0/s1/f/h25H,24H2 3422.6197381193 -2199.709567 1-A 22232.1011 123 409 532 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113.54 120.02 149.56 181.48 189.87 212.73 230.18 234.46 258.07 282.63 310.87 324.94 373.75 386.66 392.74 417.21 428.11 443.48 462.19 474.70 499.90 551.09 574.70 585.37 600.23 609.96 645.17 674.90 694.49 718.31 730.34 748.29 750.11 770.55 814.72 834.17 857.95 906.71 913.82 934.34 946.86 950.33 1009.00 1040.24 1070.81 1111.99 1119.98 1143.84 1162.39 1201.69 1208.99 1213.12 1223.01 1259.01 1276.31 1291.73 1295.77 1331.10 1375.06 1425.90 1428.26 1437.51 1483.21 1513.62 1557.80 1591.30 1595.94 1613.63 1637.56 1666.91 1673.26 1680.85 1702.74 1712.39 1720.34 1723.24 1774.84 1779.54 1785.78 1838.68 1840.05 1861.91 1862.36 1884.75 1893.34 1911.08 1922.21 1933.36 1939.86 1961.47 1995.43 2016.47 2049.38 2062.41 2073.65 2076.36 2102.59 2117.71 2155.06 2167.01 2244.13 2266.13 2301.62 2313.26 2348.40 2350.53 2356.61 2358.91 2360.35 2376.17 2376.73 2379.16 2384.92 2389.33 2389.96 2461.14 2538.91 2550.29 2565.38 2580.72 2588.77 2592.46 2609.13 2710.00 2821.82 4608.43 4615.00 4615.11 4686.63 4695.85 4705.18 4721.53 4736.58 4786.70 4787.53 4835.83 4839.89 4848.66 4850.68 4855.78 4877.35 4897.29 4900.02 4910.58 5482.30 5592.95 5659.36 0.452841 0.481452 0.482396 0.387508 -2199.256726 -2199.228115 -2199.227171 -2199.322059 3.182559D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE CC1=C([C@@H](N2C(=[NH+]1)N=C([N-]2)SCc3ccccc3Cl)c4ccc(c(c4)OC)OC)C(=O)N C04176677 RHF 6-31G(d) (6D,10F) C1 471.113189 |X|Y|Z| 63.754042 129.196101 38.417264 68.144037 23 6 7 16 18 4 1 |36.858105| |12.650647|36.858105| |7.478360|14.280837|36.858105| |4.814189|7.553181|12.466416|36.858105| |4.191008|5.929552|8.938713|17.622051|0.500000| |4.524853|6.998227|7.923577|13.160003|0.257805|53.358707| |5.181195|8.001301|6.931057|7.684306|0.167256|19.674868|36.858105| |7.911168|13.660735|8.046606|6.609937|0.145054|11.159703|13.995207|53.358707| |7.545804|9.171383|5.856490|4.933252|0.115806|8.129787|9.459129|26.076276|0.500000| |3.987946|5.264505|4.713247|5.331889|0.128260|11.936722|14.616431|10.836168|0.202219|53.358707| |3.329269|4.350368|4.322569|5.490617|0.138357|12.550030|9.248125|7.618713|0.137372|19.079369|36.858105| |3.441870|4.685426|5.129319|7.681868|0.194406|19.035881|8.742837|7.471763|0.126388|11.552168|14.749834|53.358707| |2.565530|3.110582|3.097507|3.731860|0.099532|6.869937|5.049304|5.112701|0.098616|9.414338|10.819601|9.731919|388.023441| |2.510674|2.920775|2.759176|3.082924|0.080984|5.472742|4.528327|4.944578|0.101786|8.896830|6.911899|6.478586|74.091326|36.858105| |2.096807|2.372102|2.272065|2.512327|0.067205|4.210288|3.337448|3.840594|0.079321|5.864690|4.628829|4.913606|49.696295|12.618132|36.858105| |1.947041|2.173837|2.094359|2.296426|0.062729|3.756206|2.931944|3.441862|0.071297|4.944741|3.893696|4.331995|39.085158|7.604756|13.676105|36.858105| 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|2.746432|3.293924|4.117400|5.014575|0.133887|5.396725|3.219887|4.105465|0.072531|3.823659|3.035390|5.075755|18.181159|2.146079|1.893128|1.745487|1.577041|1.528053|1.621488|1.806751|15.436266|7.880097|6.859081|7.931534|13.537724|36.858105| |3.234107|4.085152|5.536659|7.563966|0.205080|7.111771|3.961723|4.967157|0.085162|4.515770|3.603764|6.363484|20.529219|2.383833|2.059991|1.901160|1.694830|1.621882|1.714004|1.929127|16.276619|13.633310|7.976111|6.910498|7.918639|13.825597|36.858105| |2.371980|2.743929|3.332835|3.864116|0.108477|4.319978|2.657774|3.426987|0.061870|3.229888|2.559420|4.164087|15.886536|1.896518|1.704124|1.591324|1.454365|1.411726|1.486480|1.634082|13.823914|5.181748|4.623058|5.297136|8.165902|14.158669|7.898596|73.516695| |2.299192|2.635760|3.219412|3.696578|0.109958|4.105998|2.525323|3.262275|0.059206|3.075843|2.442098|3.974811|15.258127|1.821185|1.643531|1.555354|1.424209|1.371898|1.429173|1.562445|12.986480|4.519115|3.804788|3.993455|5.247640|8.036525|6.758710|24.211868|36.858105| |2.277356|2.605399|2.988378|3.365323|0.087266|4.049025|2.600058|3.372147|0.061566|3.220620|2.512028|3.924141|15.803708|1.926621|1.737512|1.589535|1.458089|1.440821|1.546067|1.705372|14.957325|4.604084|5.187343|7.885538|14.152333|8.162005|5.292280|13.114756|4.787701|73.516695| |2.127011|2.394807|2.650504|2.917461|0.074758|3.660846|2.426247|3.165147|0.058640|3.061893|2.361972|3.576780|15.135128|1.880572|1.710261|1.554137|1.433619|1.431405|1.548529|1.703265|15.202636|3.791158|4.516748|6.742770|8.039538|5.249577|3.991569|8.517101|3.547318|24.243101|36.858105| |6.155942|7.600491|12.704243|7.581728|0.197153|6.924055|4.493874|6.862225|0.115780|4.694618|3.289483|5.242873|18.066200|2.279452|1.939329|1.816629|1.608451|1.516222|1.582193|1.780034|14.745837|6.193926|4.800037|3.857934|3.682738|4.230704|5.557541|6.338338|3.557375|5.323871|2.601999|36.858105| |4.678360|5.511164|8.097130|6.605825|0.205020|6.189539|3.900239|5.598067|0.097407|4.252059|3.085037|4.980056|17.389352|2.163958|1.863935|1.768662|1.573898|1.477579|1.528834|1.706532|13.951962|5.504859|4.136758|3.464280|3.473030|4.198172|5.570483|6.577121|3.925404|5.107997|2.460317|15.881439|73.516695| |6.102694|6.262516|7.800586|5.273027|0.133276|5.429335|3.739001|5.915646|0.104550|4.053000|2.798613|4.296230|15.854646|2.050698|1.767423|1.652661|1.477598|1.405600|1.471334|1.644575|13.772280|4.967949|4.328116|3.695166|3.530272|3.866101|4.596554|5.930732|3.247686|5.256008|2.612849|13.990785|15.112227|53.358707| |17.535318|8.915566|5.904089|4.185361|0.099897|5.516257|4.723322|9.602662|0.199842|5.144094|3.131605|4.320283|17.480735|2.451066|2.058527|1.894038|1.668846|1.584212|1.673162|1.900905|16.058029|3.610656|3.603232|2.996859|2.622435|2.625551|3.002145|4.031834|2.162873|4.024481|2.152527|4.991848|6.901557|7.269424|0.500000| |17.540587|8.952228|5.867715|4.199205|0.105798|5.668469|4.923839|9.858541|0.218500|5.405430|3.264317|4.463025|18.174116|2.558639|2.138609|2.006393|1.754613|1.636534|1.702234|1.930233|15.800676|3.358643|3.161623|2.621168|2.358243|2.438447|2.850798|3.803580|2.099260|3.629798|1.917599|4.939077|7.262909|6.409605|0.301741|0.500000| |17.696336|8.818791|6.978666|4.480441|0.112434|5.388167|4.224975|7.750734|0.147951|4.560074|2.925001|4.209355|16.428135|2.230933|1.897156|1.778896|1.575887|1.485234|1.548817|1.741056|14.426509|3.737284|3.453672|2.890492|2.641033|2.765311|3.239460|4.306111|2.374407|4.039917|2.102257|7.040290|9.376033|10.489202|0.300862|0.301550|0.500000| |2.656703|3.063963|2.842348|3.104725|0.082324|5.503649|4.716497|5.240949|0.110616|9.312608|6.541897|6.240000|56.405037|17.650154|8.921660|7.214676|4.764205|3.994344|4.214637|5.650258|37.327427|2.706205|2.695809|2.320746|2.070986|2.074466|2.329714|3.270890|1.784842|3.263300|1.778808|2.340790|3.956521|2.851680|0.071276|0.076802|0.065152|0.500000| |2.627484|3.049721|2.830202|3.115079|0.079724|5.535086|4.759693|5.280650|0.110008|9.451074|6.590438|6.263490|56.329575|17.693427|8.832947|5.655527|4.190626|3.939484|4.651876|6.972984|56.456091|2.842816|2.977957|2.582488|2.244531|2.182195|2.407252|3.400411|1.814627|3.540232|1.965050|2.317935|3.849585|2.872941|0.072566|0.073748|0.064195|0.303131|0.500000| |2.039979|2.280784|2.195194|2.401527|0.066322|3.939524|3.079971|3.607662|0.074845|5.183404|4.064271|4.527298|39.103869|7.132259|8.951352|17.713115|8.945128|5.659737|4.971810|5.685504|31.454806|2.159034|2.118855|1.893996|1.748205|1.770014|1.949494|2.870087|1.591308|2.816969|1.535449|1.900895|3.307995|2.333858|0.054521|0.058941|0.051755|0.218792|0.144774|0.500000| |1.620085|1.768845|1.720289|1.859906|0.051532|2.915549|2.228675|2.708472|0.056103|3.540951|2.755707|3.275834|25.026437|4.108152|5.615976|8.934552|17.724758|8.902892|5.651834|4.969531|27.407379|1.730259|1.716956|1.582387|1.482393|1.490297|1.601406|2.460868|1.365558|2.440629|1.344973|1.534078|2.686502|1.918883|0.043813|0.046451|0.041792|0.113229|0.096812|0.215967|0.500000| |1.472552|1.600670|1.559739|1.684382|0.046032|2.612397|1.989962|2.440811|0.050413|3.126385|2.423774|2.916157|21.752398|3.537421|4.914579|5.652176|8.895727|17.723553|8.944316|5.658022|31.771271|1.611561|1.636299|1.537694|1.436459|1.418488|1.495555|2.347269|1.286007|2.395446|1.341782|1.398357|2.430704|1.773482|0.040422|0.041674|0.038078|0.090881|0.089802|0.124248|0.213881|0.500000| |1.584035|1.736221|1.685823|1.830462|0.049049|2.869743|2.200979|2.681701|0.055212|3.498234|2.705967|3.211816|24.444538|4.068321|5.625150|4.974839|5.649214|8.903841|17.749890|8.946855|54.866749|1.781760|1.857057|1.754960|1.611626|1.559703|1.631447|2.551629|1.373982|2.687875|1.527709|1.494934|2.564845|1.906789|0.044022|0.044293|0.040668|0.097109|0.110648|0.107889|0.124038|0.214863|0.500000| |3.968292|5.310417|5.807361|6.911459|0.140883|9.485825|6.142373|7.571179|0.125203|6.781485|4.921222|7.745103|25.737945|3.131800|2.572075|2.245101|1.958085|1.899536|2.081015|2.436052|21.918280|8.927169|17.720969|8.935086|5.648778|4.945337|5.649055|6.519360|3.140987|7.456340|3.925624|4.448348|6.666166|5.551847|0.110976|0.094823|0.099595|0.082792|0.094412|0.062573|0.050071|0.047859|0.055106|0.500000| |2.790237|3.296566|3.628864|4.083542|0.096851|5.230013|3.456327|4.456996|0.080282|4.244005|3.223401|4.921349|19.447712|2.400425|2.101095|1.862722|1.679017|1.665256|1.825909|2.069069|18.880291|5.664784|8.943268|17.761533|8.940135|5.635298|4.975126|7.591337|3.330286|12.562753|7.512684|3.297876|5.254979|4.424605|0.079376|0.068353|0.074175|0.062657|0.071356|0.051146|0.043228|0.042691|0.049500|0.217615|0.500000| |3.155843|3.922377|5.370486|7.103395|0.229033|6.636614|3.723081|4.696531|0.081362|4.273316|3.416781|6.009642|19.710643|2.291110|1.991997|1.866042|1.666699|1.582442|1.654102|1.849438|15.318238|8.936254|5.681446|4.975675|5.634165|8.953982|17.770483|12.611445|7.560393|7.594164|3.331616|5.777479|11.594464|6.188819|0.079622|0.078518|0.089303|0.062970|0.063343|0.053664|0.044078|0.040630|0.043567|0.124450|0.107972|0.500000| |2.049641|2.301417|2.734099|3.056396|0.090046|3.510998|2.210529|2.874752|0.052871|2.732692|2.158815|3.435320|13.774438|1.663362|1.518842|1.444389|1.333822|1.290000|1.340411|1.453284|12.064305|3.619724|3.191915|3.416627|4.409952|5.894068|4.921138|17.022993|17.645026|7.762418|3.341355|3.010703|5.854864|3.844214|0.053986|0.052409|0.058909|0.045254|0.046017|0.040937|0.035643|0.033768|0.035949|0.075186|0.082047|0.147261|0.500000| |2.482660|2.825060|3.512251|3.888323|0.117087|4.183183|2.586207|3.405138|0.061642|3.100395|2.420047|3.927579|14.887174|1.797591|1.613115|1.530859|1.397869|1.340549|1.392605|1.524626|12.626811|4.590043|3.753292|3.794203|4.740665|7.041973|6.767818|16.430824|17.557325|7.487049|3.223074|4.105998|8.370391|5.092019|0.064202|0.062593|0.072472|0.049406|0.049805|0.043741|0.037311|0.034884|0.037097|0.086835|0.088027|0.228806|0.299829|0.500000| |2.277750|2.646762|3.234840|3.866401|0.119242|4.351540|2.629601|3.324441|0.060232|3.230061|2.618688|4.329660|16.462586|1.927988|1.740032|1.652907|1.509887|1.447541|1.502792|1.644413|13.544054|4.589231|3.761022|3.810421|4.767259|7.063476|6.755004|16.440251|17.558110|7.536065|3.253912|3.464371|6.894708|4.160832|0.059076|0.058374|0.064638|0.052437|0.052839|0.047134|0.040251|0.037621|0.039959|0.087038|0.088453|0.225936|0.299911|0.299050|0.500000| |1.914066|2.122232|2.332795|2.538241|0.066242|3.199024|2.137802|2.801571|0.052423|2.722799|2.099255|3.149781|13.685558|1.713246|1.576802|1.444176|1.343041|1.344519|1.447842|1.576510|13.973675|3.182495|3.618781|4.912654|5.894034|4.410250|3.415355|7.764842|3.340773|17.026496|17.645086|2.323733|3.961252|3.191777|0.053728|0.048345|0.052889|0.045135|0.049455|0.039613|0.035147|0.035210|0.039832|0.089249|0.146606|0.082092|0.090661|0.083839|0.084667|0.500000| |2.091648|2.376993|2.602992|2.921066|0.074531|3.778036|2.508057|3.213571|0.059652|3.217435|2.511748|3.776514|16.310975|2.012733|1.834612|1.652921|1.524127|1.530477|1.669164|1.842093|16.656427|3.760407|4.597064|6.754797|7.088840|4.785129|3.821849|7.558482|3.258115|16.446495|17.555125|2.488025|4.178791|3.343382|0.058857|0.052752|0.056695|0.052280|0.058637|0.045056|0.039504|0.039763|0.045883|0.113775|0.224659|0.088723|0.084719|0.081887|0.085974|0.299875|0.500000| |2.234585|2.487626|2.717830|2.903654|0.073242|3.641429|2.457940|3.270578|0.060784|3.077705|2.324846|3.479559|14.729455|1.862177|1.685438|1.527722|1.406852|1.404710|1.522245|1.678347|15.064637|3.725399|4.569407|6.730800|7.017050|4.724380|3.777278|7.471048|3.218042|16.437239|17.547471|2.669706|4.401396|3.739827|0.063680|0.055503|0.061373|0.049141|0.054529|0.041944|0.036640|0.036555|0.041736|0.113337|0.226949|0.087758|0.083791|0.084049|0.081646|0.300056|0.298960|0.500000| |6.281964|6.392855|7.312140|5.083421|0.121944|5.433912|3.830515|6.180248|0.109282|4.149793|2.829176|4.288755|15.998586|2.087066|1.794350|1.661914|1.485681|1.421801|1.499162|1.681328|14.267738|5.048141|4.735351|4.050173|3.728010|3.883453|4.466734|5.836241|3.080122|5.533241|2.797886|9.359004|10.976602|26.056090|0.166455|0.129792|0.205289|0.058813|0.060443|0.047561|0.039186|0.036576|0.039785|0.126726|0.100435|0.116333|0.074908|0.095809|0.080177|0.068986|0.072914|0.083494|0.500000| 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