Version2.4 2021-05-27T06:34:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 10-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2C[N-]S(=O)(=O)c3c2cc(c(c3)S(=O)(=O)N)Cl C58901889 RHF 6-31G(d) (6D,7F) COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2C[N-]S(=O)(=O)c3c2cc(c(c3)S(=O)(=O)N)Cl C01[X(C16H12Cl1N4O9S2)] 126 C1 516 COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N1C[N-]S(=O)(=O)c2c1cc(Cl)c(c2)S(=O)(=O)N COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N1C[N-]S(=O)(=O)c2c1cc(Cl)c(c2)S(=O)(=O)N COC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)N2C[N-][S](=O)(=O)c3cc(c(Cl)cc23)[S](N)(=O)=O InChIKey=YZPGCZCQMAYXQD-UHFFFAOYSA-N InChI=1S/C16H12ClN4O9S2/c1-30-16(23)9-2-8(3-10(4-9)21(24)25)15(22)20-7-19-32(28,29)14-6-13(31(18,26)27)11(17)5-12(14)20/h2-6H,7H2,1H3,(H2,18,26,27)/q-1 InChI=1/C16H12ClN4O9S2/c1-30-16(23)9-2-8(3-10(4-9)21(24)25)15(22)20-7-19-32(28,29)14-6-13(31(18,26)27)11(17)5-12(14)20/h2-6H,7H2,1H3,(H2,18,26,27)/q-1/f/h18H2 COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2C[N-]S(=O)(=O)c3c2cc(c(c3)S(=O)(=O)N)Cl C01[X(C16H12Cl1N4O9S2)] 126 C01 516 COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N1C[N-]S(=O)(=O)c2c1cc(Cl)c(c2)S(=O)(=O)N COC(=O)[C]1[CH][C]([CH][C]([CH]1)[N]([O])[O])C(=O)N1C[N][S@@](=O)([O])[C]2[C]1[CH][C]([C]([CH]2)S(=O)(=O)N)Cl COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)N2C[N][S]([O])(=O)[C]3[CH][C]([C](Cl)[CH][C]23)[S](N)(=O)=O)N([O])[O] InChIKey=BVDVXBBZKKKWNR-UHFFFAOYSA-N InChI=1S/C16H12ClN4O9S2/c1-30-16(23)9-2-8(3-10(4-9)21(24)25)15(22)20-7-19-32(28,29)14-6-13(31(18,26)27)11(17)5-12(14)20/h2-6H,7H2,1H3,(H2,18,26,27) InChI=1/C16H12ClN4O9S2/c1-30-16(23)9-2-8(3-10(4-9)21(24)25)15(22)20-7-19-32(28,29)14-6-13(31(18,26)27)11(17)5-12(14)20/h2-6H,7H2,1H3,(H2,18,26,27)/f/h18H2 3827.2244615302 -2758.7217569 1-A 21810.1311 129 387 516 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4948.20 4954.52 4986.50 5426.45 5598.46 0.318189 0.345494 0.346439 0.256440 -2758.403568 -2758.376263 -2758.375318 -2758.465317 3.018581D-04 MUNgauss RevisionA2.1 retrievium 27-May-2021 DUDE COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2C[N-]S(=O)(=O)c3c2cc(c(c3)S(=O)(=O)N)Cl C58901889 RHF 6-31G(d) (6D,10F) C1 502.973425 |X|Y|Z| 51.088637 46.240771 130.620693 67.575166 17 6 7 16 14 2 1 |36.858105| |13.451593|73.516695| |8.160250|25.568144|36.858105| |7.247951|15.307122|16.023430|73.516695| |5.202016|14.436441|12.778758|14.288082|36.858105| |3.964974|9.369240|7.698444|11.980814|13.713459|36.858105| |3.148603|7.114583|5.062855|8.036861|7.889745|13.724090|36.858105| |2.997953|6.827787|4.461928|6.757641|6.854103|7.956752|13.757153|36.858105| |3.449642|8.245939|5.066747|7.138502|8.017765|6.956788|7.982259|13.757573|36.858105| |4.598688|12.415514|7.586535|9.395101|13.738316|7.921628|6.816606|7.866285|13.803629|36.858105| |2.990950|6.771414|3.847518|5.617740|5.140371|4.541737|5.127310|7.781469|13.080773|7.806089|53.358707| |2.528239|5.505153|3.178587|4.830251|4.099556|3.915336|4.678586|7.084387|8.381821|5.433844|21.733073|73.516695| |3.153201|7.083185|3.772449|5.454067|4.686592|3.913011|4.088822|5.420405|8.377633|7.108264|21.688351|16.024139|73.516695| |2.613742|5.564313|3.844408|6.597090|5.043708|7.662396|12.616350|7.516375|5.027128|4.429741|5.206621|6.671180|5.621350|36.858105| |2.565582|5.339122|3.716615|6.660864|4.565967|6.726111|8.204810|5.484879|4.135297|3.874563|4.428500|5.630670|4.947966|15.879883|73.516695| |2.270821|4.739569|3.134661|5.363795|3.950612|5.250684|7.745491|6.335054|4.364398|3.711917|4.872518|6.563573|5.251065|13.942874|14.874810|53.358707| |2.247537|4.685048|3.034826|5.124358|3.787969|4.707054|6.399063|5.912243|4.334519|3.673730|4.980471|6.732689|5.397420|7.594104|9.476109|17.137616|36.858105| |2.139172|4.351615|2.814981|4.901201|3.328009|4.061256|4.864835|4.296025|3.451100|3.124542|4.036575|5.337525|4.565122|5.781760|8.218200|10.713164|13.470106|53.358707| |1.831595|3.650252|2.317823|4.080860|2.662437|3.160349|3.704533|3.384599|2.790750|2.533706|3.394571|4.586383|3.893039|4.537990|7.006537|8.451820|7.790133|16.661761|388.023441| |1.738838|3.402845|2.154522|3.869890|2.395506|2.804219|3.114594|2.805144|2.395090|2.244271|2.922845|3.887825|3.423617|3.722909|6.114625|6.185963|5.155359|10.439553|94.138005|73.516695| |1.681165|3.340737|2.076504|3.606001|2.381938|2.731920|3.211175|3.115798|2.620438|2.340397|3.308650|4.580850|3.804014|3.727002|5.761125|6.796297|6.357808|10.199526|93.401988|13.851269|73.516695| |1.807090|3.609469|2.311234|4.087453|2.676364|3.257096|3.930600|3.516032|2.816033|2.531014|3.402108|4.639660|3.863667|5.367307|8.670562|10.612404|6.840257|9.920919|75.355349|12.980050|13.277645|36.858105| |1.979298|4.018828|2.611442|4.576791|3.116665|3.939124|5.068631|4.386724|3.329950|2.932206|3.917485|5.344436|4.356323|7.978845|12.378068|18.298634|7.750191|9.003856|48.730710|9.022939|9.624060|13.740066|36.858105| |1.879113|3.782908|2.438457|4.294152|2.864694|3.544273|4.398766|3.899047|3.049564|2.708467|3.650965|5.002948|4.098688|6.494839|11.909218|10.647750|5.098882|6.065283|33.251544|6.888347|7.229757|7.933511|13.603343|36.858105| |1.668069|3.298107|2.093332|3.722370|2.385785|2.849395|3.349018|3.050769|2.504677|2.268064|3.080546|4.225877|3.532686|4.473371|8.411447|7.022473|3.941943|5.032204|29.654646|6.533267|6.694060|6.873311|7.916443|13.921535|36.858105| |1.559798|3.057207|1.926862|3.441684|2.166961|2.552565|2.942531|2.701138|2.258010|2.062995|2.804509|3.841621|3.248464|3.796585|6.899465|6.156456|3.792932|5.166036|33.407255|7.649349|7.606772|7.890836|6.813622|7.923851|13.614733|36.858105| |1.615258|3.177302|2.008555|3.580998|2.270323|2.689418|3.122506|2.851568|2.366656|2.157564|2.922390|3.994440|3.374312|4.042972|6.999443|6.994503|4.582261|6.640770|49.158065|10.934392|10.574482|13.712649|7.935320|6.915634|7.977713|13.815135|36.858105| |1.371020|2.647583|1.645291|2.953309|1.810145|2.074820|2.315119|2.162448|1.869006|1.732962|2.363494|3.228306|2.785995|2.818780|5.173583|4.335921|2.833354|3.933372|24.951375|6.144769|5.981681|4.743028|4.174050|4.688931|6.799912|10.762967|7.051536|388.023441| |1.354734|2.597578|1.616305|2.928961|1.756725|2.009566|2.198791|2.031032|1.773058|1.666300|2.231407|3.016305|2.648793|2.659014|5.043841|3.913782|2.522067|3.498944|21.202131|5.336331|4.950860|3.893474|3.637848|4.209829|5.900244|7.259097|5.153294|94.712909|73.516695| |1.312966|2.524628|1.560937|2.802569|1.707172|1.939682|2.147225|2.017209|1.760049|1.638482|2.237546|3.051841|2.652127|2.563696|4.607600|3.983733|2.733629|3.924060|25.857654|6.662664|6.356417|4.506601|3.709473|3.819804|4.878696|7.360458|6.697482|94.675580|13.651512|73.516695| |1.296045|2.505041|1.540076|2.735582|1.700069|1.919304|2.154661|2.068493|1.802474|1.655511|2.321860|3.212762|2.740018|2.556248|4.620709|3.920235|2.585750|3.466720|21.365793|5.069830|5.400517|3.889157|3.620685|4.163454|5.750368|7.045799|5.123881|82.081114|13.620653|13.699782|53.358707| |1.560209|3.054255|1.914903|3.410188|2.145876|2.493885|2.839130|2.643415|2.243580|2.055426|2.807448|3.845237|3.264686|3.539790|6.876787|5.095733|2.990612|3.798986|21.468178|4.909158|5.025680|4.220227|4.779966|7.154039|10.923055|6.908466|4.740963|40.852077|10.508767|7.201794|7.805615|448.794386| |17.658799|16.934557|5.950539|9.218183|4.386144|3.399219|2.819273|2.770935|3.241628|4.214153|3.985173|4.399984|5.658441|2.356926|4.082017|2.837822|2.081316|2.687965|12.132321|2.875040|2.818442|1.678173|1.828063|1.740920|1.554963|1.458351|1.508105|9.173221|2.260992|2.201705|1.671526|11.737252|0.500000| |17.636462|16.444396|7.226188|12.856213|4.744228|3.798816|3.023401|2.832167|3.173322|4.095265|3.741949|4.194294|5.080330|2.554529|4.454341|3.049033|2.245065|2.964007|13.221524|3.170556|3.017273|1.810679|1.960740|1.844104|1.643797|1.551264|1.618042|9.715529|2.399096|2.340099|1.746921|12.251681|0.298496|0.500000| |17.634365|16.441420|7.216064|12.848079|4.737072|3.788324|3.013771|2.828236|3.176295|4.101563|3.753374|4.208582|5.099291|2.554680|4.560604|2.995733|2.136666|2.771551|12.543312|2.990465|2.870851|1.765825|1.941221|1.867630|1.665118|1.549285|1.590229|9.721371|2.419753|2.315918|1.758245|12.632263|0.298471|0.300280|0.500000| |3.870076|8.565002|7.173947|13.417662|8.930217|17.767458|8.933131|5.661760|4.999647|5.648022|4.923743|5.724012|5.722108|7.159336|12.879940|6.693372|4.319215|5.410755|22.387126|5.117993|4.728448|3.272091|3.898426|3.537327|2.884135|2.597691|2.730984|15.072812|3.696348|3.519907|2.626426|20.262982|0.090452|0.105880|0.105616|0.500000| |2.572653|5.642293|3.567035|5.582282|4.947658|5.646703|8.887152|17.784335|8.935970|5.630762|9.793131|14.187294|8.835176|6.885921|8.958096|9.265649|6.392966|5.962589|25.371396|5.109398|6.037780|3.771777|4.754854|4.221470|3.274890|2.886440|3.045888|16.268458|3.760474|3.783990|3.022601|22.553642|0.067086|0.068001|0.067920|0.124172|0.500000| |5.092149|14.008054|6.941214|8.617499|8.876199|5.633308|4.930730|5.628252|8.943038|17.820043|9.809816|8.850180|14.233332|3.547994|5.681713|4.195824|3.096580|3.681333|15.953635|3.581862|3.736768|2.223382|2.522372|2.357169|2.016493|1.850870|1.928141|11.240585|2.710550|2.670409|2.068159|14.879441|0.136412|0.121339|0.121898|0.124028|0.124344|0.500000| |2.513506|5.362617|3.490897|5.736554|4.536895|5.578950|7.737394|7.443660|5.377427|4.467851|5.908319|7.734162|6.291012|7.376221|9.060246|12.353090|17.712439|12.719585|40.122699|7.510684|8.692078|4.977089|5.698567|4.222731|3.332983|3.160689|3.656780|17.474864|3.972192|4.215884|3.093903|21.362440|0.064507|0.069626|0.065414|0.134279|0.207865|0.102058|0.500000| |2.056509|4.253255|2.683674|4.496021|3.304856|3.901231|5.179338|5.344361|4.047696|3.342214|4.946490|7.014539|5.339136|5.849916|7.826619|12.453376|17.526054|12.227564|51.376829|8.371867|12.896400|6.476867|6.962734|4.890002|3.899561|3.793860|4.558325|20.346122|4.435962|4.934818|3.656666|23.942663|0.053612|0.056717|0.054365|0.098708|0.176182|0.079994|0.302323|0.500000| |1.975757|4.007195|2.591140|4.530998|3.078866|3.823143|4.797089|4.259589|3.304588|2.917210|3.923391|5.360940|4.375313|6.966121|13.517920|9.769075|4.641917|5.333668|27.510791|5.809157|6.119254|5.648842|8.878657|17.814385|9.034178|5.655648|4.981774|27.591770|6.502155|5.690504|4.926778|55.469734|0.050781|0.053282|0.054872|0.104648|0.127379|0.070073|0.113044|0.123181|0.500000| 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