Version2.1 2021-01-18T06:10:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2020 #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)OCC(=O)c1c(n(c(=O)n(c1=O)C)C)N)NS(=O)(=O)c2cccc3c2nsn3 C03422047 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)OCC(=O)c1c(n(c(=O)n(c1=O)C)C)N)NS(=O)(=O)c2cccc3c2nsn3 C01[X(C17H18N6O7S2)] 144 C1 524 C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C)NS(=O)(=O)c1cccc2c1nsn2 C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C)NS(=O)(=O)c1cccc2c1nsn2 C[C@@H](N[S](=O)(=O)c1cccc2nsnc12)C(=O)OCC(=O)C3=C(N)N(C)C(=O)N(C)C3=O InChIKey=QIIWXGJEDDYIGU-MRVPVSSYSA-N InChI=1S/C17H18N6O7S2/c1-8(21-32(28,29)11-6-4-5-9-13(11)20-31-19-9)16(26)30-7-10(24)12-14(18)22(2)17(27)23(3)15(12)25/h4-6,8,21H,7,18H2,1-3H3/t8-/m1/s1 InChI=1/C17H18N6O7S2/c1-8(21-32(28,29)11-6-4-5-9-13(11)20-31-19-9)16(26)30-7-10(24)12-14(18)22(2)17(27)23(3)15(12)25/h4-6,8,21H,7,18H2,1-3H3/t8-/m1/s1 C[C@H](C(=O)OCC(=O)c1c(n(c(=O)n(c1=O)C)C)N)NS(=O)(=O)c2cccc3c2nsn3 C01[X(C17H18N6O7S2)] 144 C01 524 C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C)NS(=O)(=O)c1cccc2c1nsn2 C[C@H](C(=O)OCC(=O)[C]1[C](=O)N(C)C(=O)N([C]1[NH2])C)NS(=O)(=O)C1=[CH][CH]=[CH][C]2[C]1[N][S][N]2 C[C@@H](N[S](=O)(=O)C1=CC=C[C]2[N]S[N][C]12)C(=O)OCC(=O)[C]3[C](N)N(C)C(=O)N(C)C3=O InChIKey=QIIWXGJEDDYIGU-MRVPVSSYSA-N InChI=1S/C17H18N6O7S2/c1-8(21-32(28,29)11-6-4-5-9-13(11)20-31-19-9)16(26)30-7-10(24)12-14(18)22(2)17(27)23(3)15(12)25/h4-6,8,21H,7,18H2,1-3H3/t8-/m1/s1 InChI=1/C17H18N6O7S2/c1-8(21-32(28,29)11-6-4-5-9-13(11)20-31-19-9)16(26)30-7-10(24)12-14(18)22(2)17(27)23(3)15(12)25/h4-6,8,21H,7,18H2,1-3H3/t8-/m1/s1 3604.5905943629 -2299.9681098 1-A 24912.6097 125 399 524 |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|A|A|A|A|A|A|A|A|A|A|A| -92.20893 -92.05055 -20.60428 -20.55687 -20.55493 -20.55060 -20.54911 -20.54618 -20.53814 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3319.0789 3322.2577 3340.3751 3355.0853 3382.8212 3386.8522 3401.9035 3412.3055 3413.4220 3421.6698 3751.9505 3785.4483 3975.5208 7.6633 6.8530 6.3395 9.4675 6.8589 5.1603 4.0909 7.8833 1.8841 5.1194 3.1303 4.7277 3.5842 8.0472 6.0959 5.5051 2.5029 5.4401 5.5475 1.7154 1.3414 3.4641 2.9440 4.9559 5.5706 3.4516 3.6966 8.9668 4.5151 4.9147 3.4882 3.2566 5.5451 1.3724 5.5801 5.1587 6.0871 5.9376 6.8594 4.0109 8.4109 8.8024 5.3014 5.8317 7.4514 4.9604 4.7003 2.6759 5.2385 3.4884 4.7370 8.8519 9.9909 5.3479 1.6445 3.9747 9.4003 2.4209 4.3158 5.7018 10.2451 2.2116 9.0752 12.5680 2.3353 7.4909 4.4936 3.8559 2.1246 10.3892 4.6631 3.7499 1.5682 3.2540 3.0695 2.3922 1.3569 2.4113 2.9315 2.2613 2.3033 2.1329 2.3030 7.3839 1.2775 1.2824 1.3007 2.4995 2.4946 5.4189 2.2810 2.3796 3.7935 3.3478 1.2414 3.7135 3.1689 2.7553 1.5476 3.3549 2.2065 3.9964 3.0038 1.2944 1.5418 1.2990 2.3008 1.3499 1.4144 1.1484 1.0462 1.5720 1.0455 1.1586 1.2836 1.0482 1.6705 3.4873 6.8674 6.7539 1.5036 6.4603 9.5239 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2297.35 2299.44 2320.80 2337.55 2355.88 2357.57 2367.93 2379.89 2384.20 2397.31 2410.07 2446.64 2481.14 2503.13 2628.85 2657.05 2731.28 2751.81 2834.29 2894.57 4638.93 4650.08 4704.80 4738.86 4743.15 4775.41 4779.99 4806.05 4827.22 4867.13 4872.92 4894.58 4909.55 4911.15 4923.02 5398.22 5446.42 5719.89 0.399931 0.428159 0.429103 0.336378 -2299.568179 -2299.539951 -2299.539007 -2299.631732 3.110012D-04 MUNgauss RevisionA2.0 retrievium 18-Jan-2021 DUDE C[C@H](C(=O)OCC(=O)c1c(n(c(=O)n(c1=O)C)C)N)NS(=O)(=O)c2cccc3c2nsn3 C03422047 RHF 6-31G(d) (6D,10F) C1 482.067841 |X|Y|Z| 148.165499 41.371984 35.325903 60.050354 22 6 7 8 16 14 5 1 2 |36.858105| |12.445930|36.858105| |8.876980|17.694746|0.500000| |7.632220|12.543516|0.249069|36.858105| |5.756647|7.951038|0.168185|16.031882|73.516695| |6.320745|8.122074|0.212157|14.432863|15.239992|73.516695| |4.491050|5.194516|0.136241|8.155159|12.705383|24.025919|36.858105| |4.327167|4.447349|0.111258|6.307219|10.851831|14.088412|12.477659|36.858105| |5.241195|4.890838|0.117389|6.495332|10.778390|13.106428|8.105063|15.738432|73.516695| |3.267305|3.335769|0.085533|4.358703|7.986629|8.985450|7.362740|13.013036|14.436026|36.858105| |2.957701|2.899929|0.073843|3.572612|6.623230|6.933047|4.922562|7.669868|11.982150|13.630574|36.858105| |2.441036|2.415256|0.062468|2.889014|5.388850|5.526940|3.819683|5.093873|8.079911|7.930579|13.937973|53.358707| |2.209400|2.240599|0.058875|2.681282|5.002505|5.177976|3.637892|4.431259|6.714292|6.718369|7.853570|18.568464|36.858105| |1.943557|1.966728|0.051994|2.301004|4.287859|4.382607|2.972500|3.467420|5.452204|4.726102|5.438964|11.517775|15.931402|73.516695| |2.332114|2.424596|0.064296|2.970661|5.519141|5.888791|4.362444|5.042764|7.105409|7.868040|6.950880|11.066758|13.991499|15.037697|53.358707| |2.770312|2.925088|0.077282|3.749100|6.895577|7.759642|6.403473|7.515746|9.294989|13.188093|7.807139|9.322408|7.793662|9.568389|18.587545|36.858105| |2.762671|3.015875|0.081489|3.893112|7.033630|8.303981|7.081226|6.555448|8.236199|8.105434|5.339533|6.513141|5.443174|7.557439|11.631687|15.840465|73.516695| |2.052177|2.162592|0.058301|2.595196|4.798332|5.107307|3.648022|3.835327|5.593253|5.078515|4.528188|7.019434|7.831309|12.377973|17.681894|7.830501|12.899340|36.858105| |2.200855|2.137539|0.055280|2.470906|4.598743|4.614770|3.021314|3.855648|6.594758|5.084993|7.750112|17.716130|7.823097|12.669142|7.068969|4.488217|6.222261|3.913752|36.858105| |3.181637|2.979974|0.074624|3.551776|6.523876|6.666470|4.350705|6.671331|13.004440|7.978581|14.375473|11.308015|5.292791|7.453036|6.381641|5.181162|7.170793|3.445204|7.032639|53.358707| |7.799561|13.051802|0.255335|7.783742|12.319133|9.434466|3.990627|3.553587|6.814365|2.840747|2.540455|2.954375|2.027818|3.210459|2.954212|2.545909|4.646793|1.963975|1.954634|3.561685|53.358707| |4.824175|7.075402|0.192010|5.580824|9.456478|7.646191|3.445550|2.969950|5.411171|2.476950|2.207028|2.633780|1.851420|2.965342|2.722698|2.314421|4.322637|1.857056|1.745109|3.019089|15.802181|388.023441| |3.882634|5.115229|0.131169|4.630987|8.785703|6.425365|3.091500|2.746263|4.963332|2.358831|2.131262|2.575369|1.816491|2.929045|2.653035|2.220805|4.112207|1.818154|1.718432|2.910219|10.492104|94.710011|73.516695| |4.418436|6.659175|0.212180|5.755550|9.203892|8.518792|3.799743|3.089039|5.438631|2.569766|2.236275|2.673804|1.907099|3.045659|2.856712|2.456054|4.716348|1.970210|1.748804|2.995167|10.335664|94.860704|13.612110|73.516695| |4.143517|5.109924|0.148405|3.918871|6.504746|5.865897|2.714492|2.419873|4.472957|2.064703|1.881405|2.276298|1.599651|2.593097|2.322603|1.935989|3.586729|1.597105|1.534478|2.603114|9.609421|76.418148|13.184296|13.068036|36.858105| |3.310819|3.854460|0.108367|3.177835|5.492808|4.840491|2.327602|2.115945|3.895193|1.846850|1.705109|2.089371|1.473449|2.409238|2.124227|1.744711|3.215579|1.470918|1.422094|2.360450|6.950789|50.182515|11.908425|9.348005|14.174402|36.858105| |2.836680|3.129736|0.089216|2.619967|4.496636|4.125091|2.013753|1.854482|3.420894|1.638968|1.528332|1.888529|1.333589|2.195500|1.911083|1.553878|2.854224|1.329860|1.296593|2.122299|5.219005|33.262081|7.900546|6.966676|7.791236|13.143667|36.858105| |2.844007|3.055296|0.089266|2.519983|4.228498|4.052081|1.966912|1.812954|3.358218|1.598891|1.492092|1.842396|1.299541|2.139919|1.861084|1.513804|2.781168|1.294795|1.266508|2.077007|4.849433|29.186130|6.522494|6.457759|6.635134|7.809903|14.201847|36.858105| |3.368667|3.625632|0.109935|2.868076|4.664416|4.640186|2.198579|2.004981|3.731806|1.741900|1.612389|1.973228|1.387793|2.271465|1.996634|1.640221|3.023575|1.382312|1.347897|2.246109|5.592055|32.727319|6.707475|7.447109|7.665388|6.843933|7.987738|13.240149|36.858105| |4.254762|4.908038|0.153425|3.646550|5.795681|5.731981|2.624593|2.346203|4.370439|1.996526|1.823058|2.204506|1.546633|2.509314|2.242160|1.868320|3.461133|1.541899|1.489813|2.532843|7.878772|48.069470|8.644240|10.565650|13.199640|7.951827|6.795823|7.617330|13.214630|36.858105| |4.981045|5.660427|0.195517|4.020176|6.073853|6.533875|2.900516|2.562782|4.797509|2.145826|1.942676|2.329046|1.629680|2.629301|2.372802|1.996792|3.711049|1.623766|1.564475|2.699314|7.866889|42.024382|7.431706|10.404663|7.723168|5.247092|4.656363|5.263243|8.337498|14.670045|53.358707| |3.908531|4.005286|0.130683|3.100580|4.790014|5.282563|2.444626|2.212341|4.144293|1.893446|1.738915|2.108969|1.478491|2.405430|2.136197|1.772457|3.277360|1.471151|1.431899|2.424744|5.369680|28.102159|5.541912|7.069594|5.023183|4.052457|4.054826|5.037833|8.055100|8.050699|16.004555|388.023441| |3.221784|3.332162|0.102769|2.664973|4.276698|4.442661|2.113501|1.937199|3.613796|1.687552|1.566355|1.919938|1.349959|2.212822|1.938985|1.589466|2.927433|1.343475|1.314616|2.185539|4.811623|26.547094|5.490872|6.366863|5.271592|4.673893|5.271517|7.782734|14.649526|8.331252|10.571392|83.791851|53.358707| |17.605765|8.819772|0.211900|7.015789|9.237190|12.365927|4.929813|4.844249|10.759203|3.563490|3.198987|3.543251|2.341912|3.636017|3.372498|2.975159|5.251656|2.160977|2.328309|4.695471|7.664230|28.284466|5.828292|6.912167|3.474930|2.842446|2.494481|2.532602|2.990226|3.650837|5.946972|25.916248|4.012047|0.500000| |17.561526|8.785480|0.173537|6.886723|10.478224|9.753858|4.243902|4.384801|9.887381|3.357504|3.126697|3.487447|2.278824|3.561569|3.221583|2.784930|4.824086|2.059509|2.334088|4.720925|9.619381|31.287915|6.749859|6.892610|3.757758|3.131165|2.688752|2.647061|3.024966|3.696890|5.527799|23.482940|3.893680|0.301619|0.500000| |17.601752|8.877676|0.215422|5.551212|7.979574|8.582549|3.633468|3.487696|7.249211|2.763779|2.547053|2.931664|1.967019|3.117581|2.808392|2.401461|4.278344|1.843106|1.973054|3.723064|9.661245|33.448444|6.649602|7.490034|4.472443|3.542903|3.097379|3.184874|3.882699|4.886763|8.005574|33.147156|5.122143|0.299415|0.300371|0.500000| |3.907712|4.392475|0.122466|5.978939|9.214663|16.944644|17.691707|8.842108|11.168258|6.549881|4.495089|4.951928|3.580638|5.247833|5.989670|6.409796|13.836845|3.798515|2.885565|5.318088|4.675998|21.874357|4.879553|6.177235|2.508016|2.161836|1.898074|1.873594|2.100476|2.474441|3.761967|16.958932|2.786238|0.122014|0.100458|0.091230|0.500000| |3.931224|4.745372|0.124008|7.459137|13.636486|16.485034|17.697951|8.820226|10.989254|6.674577|4.578252|5.053156|3.660809|5.354730|6.128498|6.538792|13.798353|3.869763|2.934593|5.380985|5.326832|25.109033|5.809126|6.983738|2.713679|2.353577|2.018668|1.945441|2.145349|2.558392|3.755024|16.426579|2.771884|0.113515|0.105356|0.090564|0.302886|0.500000| |1.870157|1.949719|0.052481|2.296240|4.255466|4.441680|3.064581|3.273810|4.953210|4.239501|4.081715|6.726795|7.732075|14.986689|12.507451|5.735227|9.206929|17.731487|3.991502|4.359063|2.437387|12.062655|2.972396|3.168868|1.475120|1.368891|1.244985|1.212352|1.287514|1.425218|2.033001|9.693494|1.705400|0.054475|0.052450|0.047044|0.087572|0.089289|0.500000| |2.030603|2.139166|0.058443|2.542388|4.595483|5.108990|3.631093|3.697924|5.404863|4.681225|4.075614|6.037178|6.088778|9.777193|12.396201|7.025258|12.964317|17.645492|3.464445|4.337561|2.620156|12.999071|3.145861|3.486270|1.582706|1.452423|1.318006|1.290553|1.383952|1.541292|2.224331|10.591167|1.841170|0.059913|0.055925|0.050876|0.109758|0.104634|0.299261|0.500000| |2.058037|2.209146|0.059557|2.672674|5.020217|5.187621|3.700008|3.728901|5.421836|4.705063|4.074852|6.015222|6.057252|9.701906|12.407505|7.077687|13.086378|17.651883|3.446810|4.333711|2.758772|13.803568|3.407430|3.678902|1.653582|1.526086|1.372753|1.328897|1.413989|1.582233|2.253993|10.590661|1.859166|0.059496|0.057302|0.051339|0.105273|0.114071|0.299215|0.301599|0.500000| |2.209178|2.106878|0.054697|2.396836|4.375786|4.512419|2.901631|3.707527|6.545777|4.663699|6.891841|12.339804|6.040801|9.897771|6.035349|4.022657|5.723512|3.448780|17.595092|9.624123|2.603216|12.071492|2.945768|3.022284|1.507655|1.394475|1.277913|1.255721|1.340990|1.476951|2.122568|10.229758|1.791016|0.065652|0.064953|0.055279|0.077875|0.076529|0.096755|0.088194|0.084283|0.500000| |1.972156|1.934976|0.050503|2.219004|4.128699|4.142649|2.701944|3.296916|5.554442|4.265918|5.738571|12.565195|7.834375|15.703690|6.843988|4.081742|5.816677|4.021354|17.753028|6.899882|2.429529|11.501991|2.843988|2.894242|1.430081|1.332757|1.220051|1.191439|1.262728|1.388251|1.977099|9.500375|1.677535|0.057649|0.057592|0.049582|0.072764|0.073962|0.120034|0.097935|0.097191|0.301373|0.500000| |2.228749|2.158859|0.055242|2.486876|4.705283|4.531553|2.913844|3.705246|6.513260|4.651729|6.852951|12.328657|6.063016|9.970836|6.037226|4.013424|5.705468|3.451318|17.589521|9.515847|2.722511|12.639602|3.142112|3.128132|1.560717|1.452726|1.322009|1.285355|1.361789|1.505115|2.136522|10.176257|1.798979|0.064616|0.066663|0.055510|0.075674|0.079455|0.097105|0.084583|0.087786|0.298084|0.301602|0.500000| |3.794866|3.450583|0.084818|4.126161|7.439206|7.694734|4.836990|7.771152|18.525963|7.480674|9.573222|8.120161|4.323736|6.235811|5.582494|4.792577|6.969291|3.126131|5.136248|25.915543|4.033779|17.359948|4.131700|4.274126|2.093176|1.878627|1.680305|1.647370|1.795207|2.042135|2.983930|13.888190|2.376018|0.115941|0.117083|0.088496|0.117021|0.117754|0.079737|0.081816|0.081868|0.145692|0.111220|0.144602|0.500000| |2.844780|2.643091|0.066552|3.050947|5.625653|5.614818|3.550551|4.957013|9.654460|5.780413|9.348686|10.344983|4.882737|7.281867|5.595915|4.255035|6.063430|3.134112|8.147221|26.185016|3.229839|14.438082|3.511244|3.552112|1.776930|1.627621|1.474641|1.443622|1.550616|1.730552|2.492640|11.817166|2.056998|0.084559|0.086660|0.069382|0.090296|0.091598|0.083342|0.080349|0.080345|0.243237|0.155352|0.243712|0.306532|0.500000| |6.794991|9.192570|0.180999|7.329721|13.625490|8.717100|3.902091|3.615283|6.995037|2.922910|2.648347|3.075819|2.095108|3.315343|3.025927|2.592479|4.659812|1.997153|2.043174|3.744517|25.865438|62.171038|14.010481|10.605825|5.706246|4.616999|3.521754|3.203409|3.527999|4.614772|6.093135|23.521576|4.165058|0.140656|0.198979|0.165921|0.091537|0.108462|0.050764|0.053768|0.057396|0.055167|0.051646|0.058760|0.086601|0.069532|0.500000| |3.085908|3.616577|0.098887|3.113743|5.567576|4.695563|2.298300|2.098567|3.838485|1.847525|1.709387|2.103231|1.486733|2.435292|2.141567|1.751878|3.223899|1.485732|1.432494|2.358792|6.599822|48.325754|14.169111|8.852575|9.123425|17.760879|8.743662|5.625065|4.941056|5.644938|5.716305|23.676011|5.036345|0.073932|0.083074|0.089101|0.058883|0.065535|0.038467|0.040520|0.043050|0.038798|0.037358|0.040828|0.051887|0.045263|0.129089|0.500000| |2.489386|2.714315|0.076400|2.340076|4.081713|3.706894|1.841190|1.710147|3.143967|1.529121|1.435069|1.786178|1.264360|2.091941|1.805053|1.456018|2.667214|1.261039|1.232608|1.991341|4.462299|27.838914|7.033506|5.938097|5.627330|8.783620|17.736065|9.068515|5.644713|4.915120|5.019992|23.664571|5.724573|0.061471|0.066648|0.074470|0.048285|0.051570|0.032936|0.034639|0.036202|0.033694|0.032332|0.034989|0.043528|0.038636|0.086280|0.214637|0.500000| |2.503518|2.631849|0.076632|2.216647|3.735307|3.617364|1.779505|1.653931|3.060657|1.472624|1.382900|1.718136|1.213735|2.007932|1.731618|1.398680|2.563611|1.208866|1.187485|1.926391|4.060767|23.705825|5.433755|5.389972|4.829880|5.554084|8.977030|17.750783|8.757451|5.497070|5.814840|31.582234|9.460755|0.062965|0.065270|0.077576|0.047411|0.048823|0.031568|0.033515|0.034383|0.032778|0.031125|0.033450|0.042245|0.037378|0.075861|0.123297|0.214738|0.500000| 2296.800778 -12629.365169 4670.747884 -242.742507 -5904.559014 3604.590854 -2299.968160 2.001379 406200000000000B 45205790EEB16543 44A0BBF8C3450357 41ACB8BE3FFFFFFC 37A16C2614EA07F9 43B506F8543CCE34