Version2.2 2021-02-21T20:57:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-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)NC(=O)C[NH+](C)Cc2ccc(s2)Cl)c3ccc(cc3)OC C22062432 RHF 6-31G(d) (6D,7F) C[C@@]1(C(=O)N(C(=O)N1)NC(=O)C[NH+](C)Cc2ccc(s2)Cl)c3ccc(cc3)OC C01[X(C19H22Cl1N4O4S1)] 147 C1 487 COc1ccc(cc1)[C@]1(C)NC(=O)N(C1=O)NC(=O)C[NH+](Cc1ccc(s1)Cl)C COc1ccc(cc1)[C@]1(C)NC(=O)N(C1=O)NC(=O)C[NH+](Cc1ccc(s1)Cl)C COc1ccc(cc1)[C@]2(C)NC(=O)N(NC(=O)C[NH+](C)Cc3sc(Cl)cc3)C2=O InChIKey=FAHQVKPDMGHFDI-IBGZPJMESA-O InChI=1S/C19H21ClN4O4S/c1-19(12-4-6-13(28-3)7-5-12)17(26)24(18(27)21-19)22-16(25)11-23(2)10-14-8-9-15(20)29-14/h4-9H,10-11H2,1-3H3,(H,21,27)(H,22,25)/p+1/t19-/m0/s1 InChI=1/C19H21ClN4O4S/c1-19(12-4-6-13(28-3)7-5-12)17(26)24(18(27)21-19)22-16(25)11-23(2)10-14-8-9-15(20)29-14/h4-9H,10-11H2,1-3H3,(H,21,27)(H,22,25)/p+1/t19-/m0/s1/fC19H22ClN4O4S/h21-23H/q+1 C[C@@]1(C(=O)N(C(=O)N1)NC(=O)C[NH+](C)Cc2ccc(s2)Cl)c3ccc(cc3)OC C01[X(C19H22Cl1N4O4S1)] 147 C01 487 COc1ccc(cc1)[C@]1(C)NC(=O)N(C1=O)NC(=O)C[NH+](Cc1ccc(s1)Cl)C CO[C]1[CH][CH][C]([CH][CH]1)[C@]1(C)NC(=O)N(C1=O)NC(=O)C[NH](CC1=[CH][CH]=C(S1)Cl)C CO[C]1[CH][CH][C]([CH][CH]1)[C@]2(C)NC(=O)N(NC(=O)C[NH](C)Cc3sc(Cl)cc3)C2=O InChIKey=SOPNPFLWZOKCSS-IBGZPJMESA-N InChI=1S/C19H22ClN4O4S/c1-19(12-4-6-13(28-3)7-5-12)17(26)24(18(27)21-19)22-16(25)11-23(2)10-14-8-9-15(20)29-14/h4-9,23H,10-11H2,1-3H3,(H,21,27)(H,22,25)/t19-/m0/s1 InChI=1/C19H22ClN4O4S/c1-19(12-4-6-13(28-3)7-5-12)17(26)24(18(27)21-19)22-16(25)11-23(2)10-14-8-9-15(20)29-14/h4-9,23H,10-11H2,1-3H3,(H,21,27)(H,22,25)/t19-/m0/s1/f/h21-22H 2997.7994190415 -2106.3333325 1-A 21124.8049 114 373 487 |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|A|A|A| -104.94218 -92.10630 -20.69878 -20.65701 -20.65397 -20.64466 -15.85747 -15.77827 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1839.55 1860.51 1870.15 1877.45 1892.19 1903.55 1923.95 1954.23 1970.37 1979.75 2022.94 2069.90 2073.47 2087.52 2110.85 2129.82 2149.80 2227.50 2243.53 2256.71 2275.42 2292.18 2307.05 2323.73 2333.96 2346.52 2351.10 2353.20 2354.89 2358.63 2359.95 2364.12 2375.98 2382.62 2385.25 2447.77 2487.40 2549.49 2552.95 2614.99 2853.14 2890.33 2983.06 4626.86 4642.17 4699.37 4701.06 4715.72 4722.51 4741.74 4791.64 4791.83 4803.54 4808.35 4842.29 4875.65 4878.89 4882.92 4883.94 4900.57 4913.21 4939.48 5208.53 5548.41 5594.52 0.436041 0.462746 0.463690 0.373218 -2105.897292 -2105.870587 -2105.869643 -2105.960114 3.034412D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE C[C@@]1(C(=O)N(C(=O)N1)NC(=O)C[NH+](C)Cc2ccc(s2)Cl)c3ccc(cc3)OC C22062432 RHF 6-31G(d) (6D,10F) C1 437.105030 |X|Y|Z| 64.090691 29.942368 126.966659 62.458315 21 6 7 16 16 4 1 |36.858105| |12.407924|36.858105| |7.593330|12.412620|36.858105| |6.177483|7.765154|16.134657|73.516695| |5.645774|8.192305|13.768068|14.831242|53.358707| |5.576985|8.063637|8.179206|9.793539|18.507956|36.858105| |4.232118|5.398433|5.511359|7.480020|11.329265|15.969420|73.516695| |7.743360|13.031012|8.259304|9.765552|11.908392|14.233615|14.693188|53.358707| |4.112286|5.225681|7.842567|11.851217|19.152166|7.951148|12.255430|7.486231|53.358707| |3.371368|4.299060|5.739552|9.175797|11.172272|6.278187|10.836722|6.261268|19.259592|36.858105| |3.308440|4.376277|5.467941|8.624374|9.596074|6.032069|10.266495|6.385178|11.489144|15.969771|73.516695| |2.707498|3.225115|4.043427|6.880043|7.038632|4.376890|8.116606|4.660771|10.639340|12.476487|14.431584|36.858105| |2.381352|2.830982|3.327465|5.589040|5.573014|3.803594|7.358402|4.177897|7.184716|7.883503|12.933372|12.805284|53.358707| |2.446785|2.970392|3.469645|5.813855|5.696635|3.897560|7.352713|4.351149|7.023609|8.070293|16.199042|9.517086|25.566572|0.500000| |2.352361|2.774555|3.121972|5.071116|5.342557|3.964889|8.316648|4.291097|6.466331|6.264044|10.560851|7.729723|17.291301|0.260504|36.858105| |2.026959|2.338031|2.703178|4.683683|4.290590|2.931233|5.561165|3.367858|5.299030|5.078562|8.534378|7.634840|17.116518|0.255032|7.572195|36.858105| |1.829170|2.100046|2.349818|4.050363|3.646920|2.576807|4.911438|3.037537|4.257622|3.931357|7.110652|4.987892|10.356887|0.197961|6.271899|12.770059|36.858105| |1.665262|1.883071|2.067128|3.547732|3.190209|2.302731|4.441319|2.743798|3.642818|3.211134|5.746460|3.922469|7.357165|0.138294|5.316158|7.489805|14.128434|36.858105| |1.539983|1.735209|1.872769|3.218608|2.837204|2.069474|3.955818|2.517088|3.151543|2.731119|5.027561|3.145596|5.583557|0.112498|4.092982|5.054233|8.194997|13.299724|36.858105| |1.574398|1.788929|1.929701|3.330017|2.890861|2.096525|3.950198|2.571891|3.185545|2.793434|5.298627|3.131897|5.540745|0.118614|3.862473|4.847367|7.725576|8.287000|14.174587|36.858105| |1.782220|2.060458|2.274674|3.947890|3.425717|2.424837|4.511200|2.936358|3.858411|3.538888|6.856968|4.036755|7.512760|0.172389|4.615732|6.747686|10.943059|7.438097|7.412264|11.016362|388.023441| |1.444872|1.630121|1.728866|2.993209|2.538233|1.853948|3.452950|2.325226|2.728398|2.333303|4.475757|2.508521|4.177369|0.090879|2.959107|3.423160|4.601048|4.809155|6.961160|11.147332|45.466237|448.794386| |7.455841|12.445061|7.581634|10.986701|7.593664|5.539866|7.500856|10.412119|5.628571|3.758664|7.282983|2.891650|3.587007|0.078844|2.550941|2.213723|2.032704|1.819391|1.704359|1.784618|14.630030|13.272263|36.858105| |5.152226|7.444414|5.406125|8.018447|6.405502|5.111987|7.416685|9.135569|5.023846|3.570936|7.268617|2.785793|3.600851|0.080509|2.607264|2.218033|2.081517|1.870206|1.772748|1.870497|15.234386|14.043224|13.676256|36.858105| |3.941481|4.976748|4.063216|6.524744|4.894027|3.765417|5.797043|6.151707|4.106863|3.010510|6.155622|2.447268|3.231927|0.072715|2.320003|2.043116|1.953640|1.763362|1.697888|1.811086|14.638064|13.866247|7.892211|13.825562|36.858105| |3.721067|4.395075|3.758462|6.410404|4.360720|3.192457|4.920446|5.091334|3.741647|2.717580|5.427555|2.254400|2.943796|0.065751|2.075601|1.898481|1.810514|1.634506|1.576837|1.684707|13.618532|12.980259|6.794243|7.926308|13.692314|36.858105| |4.357753|4.989825|4.308810|7.669384|4.686630|3.288118|4.942617|5.280514|3.974356|2.800318|5.441937|2.311143|2.938591|0.064910|2.047659|1.897361|1.779681|1.601312|1.529254|1.622762|13.198498|12.377731|7.868499|6.890582|7.949764|13.721587|36.858105| |6.228740|7.530708|6.044339|10.507440|5.974058|4.087064|5.851058|6.861989|4.793612|3.238068|6.174382|2.591878|3.210469|0.070337|2.239708|2.036155|1.875839|1.681089|1.584185|1.665952|13.637173|12.508704|13.729706|8.001210|6.916833|7.937449|13.749996|36.858105| |2.964098|3.358718|2.990119|5.190350|3.592256|2.638077|4.193261|4.069111|3.185522|2.351511|4.678506|2.007709|2.664921|0.059467|1.881038|1.750749|1.694490|1.540743|1.504481|1.616130|12.915544|12.657672|4.600206|5.305129|8.219638|14.215487|7.878133|5.208151|73.516695| |2.671194|2.909144|2.665680|4.770483|3.186123|2.295527|3.668768|3.485537|2.873747|2.108979|4.116326|1.834032|2.420414|0.053540|1.695631|1.615070|1.561686|1.424601|1.393098|1.494107|11.890629|11.755208|3.773717|3.986135|5.258032|8.010647|6.711313|4.511949|24.127503|36.858105| |17.567469|8.789549|6.978092|10.185236|7.885887|5.728611|7.903389|9.749893|5.853218|3.404283|5.732697|2.776938|3.279609|0.067584|2.402486|2.051104|1.835016|1.678397|1.540486|1.560244|12.508486|11.414888|5.457341|4.173076|3.290594|3.092574|3.515053|4.674048|4.528331|2.322783|0.500000| |17.583701|8.842898|5.522304|8.264191|6.166630|4.833053|6.873517|9.386415|4.697496|2.946238|5.237780|2.415583|2.964357|0.062306|2.183006|1.869746|1.712064|1.572797|1.467023|1.499790|11.933810|11.145801|6.830038|5.172793|4.032395|3.765848|4.273041|5.734873|5.374725|2.706390|0.300285|0.500000| |17.631143|8.775245|6.858339|11.565352|6.621093|4.476131|6.278303|7.631318|5.124915|3.131719|5.459445|2.560976|3.055281|0.064155|2.177586|1.940476|1.751033|1.591229|1.475520|1.513847|12.211197|11.201216|6.762664|4.613520|3.747360|3.752367|4.664776|6.797121|5.340862|2.782298|0.301083|0.301273|0.500000| |6.680746|8.732831|5.812732|7.664441|8.291536|9.351069|12.855199|26.051426|5.948867|3.841322|7.055150|3.003955|3.782259|0.080195|2.922875|2.276846|2.091266|1.915615|1.774522|1.808415|14.434359|13.247626|6.525320|6.429184|4.461636|3.615761|3.628722|4.495210|5.222737|2.500605|0.172977|0.190698|0.136665|0.500000| |3.833017|4.499711|6.293028|10.097708|12.947817|6.544312|10.884839|6.464243|26.025481|9.300443|10.809888|7.348526|6.641785|0.125412|4.514607|3.765718|2.993646|2.607851|2.236719|2.223949|18.802248|15.257689|3.547484|3.167355|2.639907|2.437545|2.598927|3.100950|3.741126|1.922935|0.116117|0.089934|0.098243|0.108885|0.500000| |2.642020|3.055511|3.766902|6.368430|6.618994|4.231062|8.098667|4.479876|9.841208|8.665256|10.573098|17.634528|12.316607|0.183711|7.356285|6.558719|4.454658|3.732403|2.968562|2.864388|24.849738|18.548301|2.676958|2.559670|2.242658|2.070885|2.132320|2.401214|3.288204|1.698654|0.076990|0.065624|0.069082|0.081054|0.221649|0.500000| |2.565429|3.007228|3.812151|6.837950|6.175368|3.737827|6.652751|4.171247|8.862361|8.910756|11.860817|17.609559|12.302805|0.214686|5.628551|7.416684|4.807415|3.732655|3.031920|3.062650|28.599785|19.854820|2.748127|2.616171|2.339497|2.201018|2.280179|2.535192|3.508665|1.825640|0.072594|0.063414|0.068862|0.074878|0.173418|0.300378|0.500000| |2.234324|2.568332|2.886641|4.733823|4.902388|3.621175|7.615101|3.951970|5.967591|5.298942|8.393387|6.932422|12.312741|0.181490|17.637884|6.964030|5.619960|5.168926|3.880688|3.506030|28.318111|21.763758|2.329107|2.345870|2.092026|1.892398|1.883909|2.065120|3.059858|1.566127|0.064328|0.057639|0.057604|0.075267|0.122899|0.216594|0.145736|0.500000| |2.149025|2.518605|2.758542|4.510159|4.547008|3.441935|7.114877|3.875305|5.227228|4.887827|8.922172|5.631967|12.305009|0.225795|17.692684|6.951827|7.096016|6.336421|4.935889|4.592121|37.382668|27.396679|2.374984|2.477390|2.247178|2.006255|1.951604|2.099102|3.273363|1.657867|0.060366|0.056137|0.055477|0.074764|0.100711|0.146260|0.126270|0.299073|0.500000| |2.649723|3.193099|3.560293|5.585176|6.369036|4.975720|11.153040|5.140494|7.506337|7.175941|12.289528|7.231222|12.274063|0.224242|17.652288|5.544736|4.756745|4.137452|3.417834|3.319751|27.860406|21.451829|2.884647|2.965901|2.575283|2.261885|2.225840|2.467348|3.595359|1.802373|0.075228|0.068203|0.066959|0.096767|0.140890|0.191030|0.144015|0.298159|0.299504|0.500000| |1.954205|2.215898|2.552343|4.422682|4.065692|2.793731|5.358226|3.205550|5.033037|4.541552|7.288194|6.903830|12.343708|0.180324|7.020429|17.626216|8.949406|7.070260|4.659011|4.183714|36.346034|24.480183|2.068180|2.054484|1.885332|1.757610|1.767194|1.905332|2.882567|1.503296|0.055584|0.050120|0.051928|0.060493|0.103540|0.192088|0.183787|0.212808|0.172950|0.143492|0.500000| |2.024836|2.329814|2.735745|4.857525|4.238089|2.810512|5.172540|3.274475|5.258884|4.986055|8.362107|7.340532|12.403909|0.219763|5.590289|17.615921|8.899208|5.763067|4.339687|4.390386|45.250115|26.082104|2.222822|2.201926|2.042125|1.924082|1.940035|2.076253|3.158676|1.652022|0.056649|0.051584|0.054483|0.061038|0.103351|0.167519|0.239258|0.144154|0.142354|0.126256|0.301220|0.500000| |1.632859|1.828277|2.005088|3.435110|3.111658|2.254923|4.389013|2.676712|3.564782|3.070262|5.341304|3.799107|6.789103|0.121658|5.204914|6.662162|8.901066|17.727801|8.624798|5.758204|37.606111|31.160498|1.745592|1.781481|1.669349|1.548962|1.525917|1.611175|2.589160|1.350043|0.046099|0.042852|0.043262|0.052045|0.072265|0.105168|0.099412|0.153580|0.164793|0.112344|0.204627|0.142759|0.500000| |1.434488|1.601100|1.711050|2.938873|2.577545|1.895551|3.628734|2.325186|2.830526|2.400276|4.390054|2.720995|4.638007|0.092802|3.507933|4.033139|5.711160|8.573073|17.775119|8.924068|37.578305|50.884575|1.572486|1.636767|1.573173|1.463868|1.418223|1.465134|2.494790|1.303521|0.039933|0.038162|0.038185|0.045877|0.056220|0.072717|0.072804|0.094884|0.115511|0.083499|0.107994|0.098319|0.201770|0.500000| |4.772425|6.859078|5.103384|7.306392|6.662719|5.873421|8.748987|10.500602|5.214161|3.755486|7.725381|2.914312|3.828779|0.085586|2.851457|2.321461|2.188455|1.974799|1.868623|1.961704|15.882921|14.643941|8.869244|17.752161|9.032013|5.664558|4.964378|5.663144|7.651222|3.339953|0.112922|0.134475|0.113915|0.220430|0.091165|0.074718|0.074324|0.070696|0.075477|0.092141|0.059776|0.063004|0.052331|0.047939|0.500000| |3.315869|4.056697|3.429027|5.526017|4.328245|3.402769|5.448191|5.366840|3.733749|2.797125|5.762014|2.320365|3.137883|0.070860|2.280330|1.997405|1.942260|1.765453|1.718640|1.841329|14.712761|14.260793|5.619541|8.908277|17.742431|8.960779|5.665212|4.976778|13.500619|4.870156|0.079488|0.095191|0.086973|0.111406|0.067252|0.059155|0.061361|0.056935|0.062338|0.070033|0.051106|0.055062|0.046267|0.044377|0.217080|0.500000| |3.799516|4.094664|3.721439|6.912184|4.099789|2.836118|4.336687|4.427086|3.576319|2.522091|4.825027|2.130361|2.706213|0.059388|1.874406|1.775501|1.668121|1.505783|1.442021|1.529983|12.391725|11.730859|5.637155|4.965562|5.638038|8.862192|17.768707|8.973952|12.471800|7.419489|0.087538|0.103211|0.117053|0.084904|0.065990|0.054859|0.059130|0.048276|0.049731|0.055917|0.046111|0.050779|0.039912|0.037249|0.107790|0.124180|0.500000| |6.649593|6.985704|6.200306|11.916561|5.873959|3.846027|5.521705|6.244540|4.786827|3.146477|5.796487|2.554659|3.105868|0.067146|2.150247|1.987848|1.813759|1.627229|1.525555|1.595506|13.053226|11.934273|8.899094|5.663989|4.977591|5.670120|9.011915|17.746257|7.484799|3.924642|0.139501|0.159638|0.234158|0.112245|0.087697|0.066375|0.070269|0.055713|0.055575|0.065244|0.052076|0.056704|0.043546|0.039241|0.123981|0.107979|0.219724|0.500000| |2.339644|2.532872|2.341280|4.171493|2.859235|2.077194|3.370985|3.114639|2.611741|1.933826|3.772822|1.704734|2.274958|0.050277|1.600442|1.531450|1.495570|1.372227|1.352508|1.453964|11.461786|11.562478|3.174065|3.416575|4.422349|5.889946|4.899234|3.618686|16.993259|17.660475|0.057429|0.066139|0.067015|0.062638|0.048831|0.043962|0.047138|0.041124|0.043805|0.046991|0.039624|0.043427|0.036083|0.035285|0.082466|0.121489|0.145326|0.089262|0.500000| 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