Version2.1 2021-01-13T05:26:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 02-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(c(c1)C)NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccccc3[N+](=O)[O-])C C12583439 RHF 6-31G(d) (6D,7F) Cc1cc(c(c(c1)C)NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccccc3[N+](=O)[O-])C C01[X(C21H21N3O6S2)] 153 C1 530 Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] Cc1cc(C)c(N[S](=O)(=O)c2ccc(N[S](=O)(=O)c3ccccc3[N+]([O-])=O)cc2)c(C)c1 InChIKey=RJSVIWBXQJLWKM-UHFFFAOYSA-N InChI=1S/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 InChI=1/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 Cc1cc(c(c(c1)C)NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccccc3[N+](=O)[O-])C C01[X(C21H21N3O6S2)] 153 C01 530 Cc1cc(C)c(c(c1)C)NS(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-] C[C]1[CH][C]([C]([C]([CH]1)C)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])C C[C]1[CH][C](C)[C](N[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)N[S](=O)(=O)[C]3[CH][CH][CH][CH][C]3N([O])[O])[C](C)[CH]1 InChIKey=RJSVIWBXQJLWKM-UHFFFAOYSA-N InChI=1S/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 InChI=1/C21H21N3O6S2/c1-14-12-15(2)21(16(3)13-14)23-31(27,28)18-10-8-17(9-11-18)22-32(29,30)20-7-5-4-6-19(20)24(25)26/h4-13,22-23H,1-3H3 3723.3604976032 -2214.7324063 1-A 17827.9497 124 406 530 |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| -92.23744 -92.21306 -20.63750 -20.63020 -20.57680 -20.57355 -20.55722 -20.55557 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47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 7 16 8 8 6 6 6 6 6 6 7 16 8 8 6 6 6 6 6 6 7 8 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8179.6892 26901.6342 30428.4772 0.99995 0.00917 0.00372 -0.00920 0.99993 0.00699 -0.00365 -0.00702 0.99997 1 0.01059 0.00322 0.00285 0.22064 0.06709 0.05931 11.86 19.35 29.54 46.48 51.32 59.56 82.13 94.07 111.58 115.79 158.57 170.33 181.03 204.16 221.26 252.59 258.98 269.91 296.02 314.25 352.19 361.76 390.90 411.68 422.35 427.84 462.97 470.56 500.72 530.86 558.12 571.10 600.53 630.22 641.99 652.35 662.85 673.00 716.01 769.18 785.74 788.78 837.56 841.82 871.78 876.05 881.72 897.02 910.74 916.36 960.43 961.75 997.19 1004.90 1053.77 1102.32 1138.96 1147.18 1170.04 1182.55 1228.54 1295.96 1301.67 1302.66 1366.57 1387.48 1390.04 1393.64 1431.87 1435.71 1453.89 1469.29 1469.78 1505.60 1578.10 1585.59 1595.27 1604.97 1614.67 1622.87 1629.77 1636.46 1646.47 1682.45 1682.92 1687.18 1688.43 1722.74 1734.01 1776.07 1790.05 1808.88 1822.62 1831.04 1847.66 1854.27 1855.36 1882.95 1931.06 1933.09 1957.39 2007.94 2038.57 2060.59 2078.69 2093.62 2133.66 2226.96 2241.32 2251.82 2253.88 2262.69 2278.61 2310.90 2321.94 2348.13 2350.90 2352.80 2355.00 2361.51 2361.93 2370.94 2398.43 2400.84 2416.75 2556.87 2562.99 2564.63 2577.72 2598.22 2604.68 2689.52 4612.58 4622.14 4632.43 4691.29 4710.00 4713.54 4723.75 4757.84 4761.30 4825.96 4828.61 4863.87 4871.98 4895.64 4906.89 4916.67 4929.43 4941.01 4944.67 5465.81 5496.24 0.433952 0.462166 0.463110 0.370358 -2214.298454 -2214.270241 -2214.269296 -2214.362048 3.110917D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE Cc1cc(c(c(c1)C)NS(=O)(=O)c2ccc(cc2)NS(=O)(=O)c3ccccc3[N+](=O)[O-])C C12583439 RHF 6-31G(d) (6D,10F) C1 475.087179 |X|Y|Z| 114.482470 57.614537 37.446221 62.742192 22 6 7 16 18 2 2 |36.858105| |12.612627|36.858105| |7.567364|13.699665|36.858105| |5.010169|7.857963|13.771917|36.858105| |4.433944|6.837263|7.960953|13.597063|36.858105| |4.996836|7.858114|6.862511|7.843245|13.695954|36.858105| |7.552411|13.783516|8.002211|6.860759|7.961885|13.682827|36.858105| |3.793042|5.023654|4.444113|4.974554|7.489107|12.602476|7.608628|36.858105| |3.323083|4.511743|5.131941|7.748266|13.262520|7.823162|5.143234|6.581452|53.358707| |2.800355|3.571027|4.017388|5.472217|6.997082|5.230671|3.916993|4.888887|15.732767|388.023441| |2.392660|2.943018|3.321768|4.353807|5.072362|3.980540|3.146729|3.849542|10.662556|94.562493|73.516695| |2.962166|3.747879|4.338293|5.765247|6.388653|4.844119|3.908795|4.218857|10.256164|94.782525|13.587803|73.516695| |2.564012|3.163004|3.285040|4.031168|5.244921|4.808267|3.655039|5.305902|9.506695|76.590155|13.046454|13.159207|36.858105| |2.270046|2.734195|2.797064|3.343020|4.247718|4.061005|3.166453|4.811293|7.632161|49.600635|11.336065|8.829696|13.738050|36.858105| |2.083141|2.441511|2.432790|2.788379|3.429476|3.470092|2.834409|4.246869|5.597584|33.732387|7.809230|6.840198|7.973346|13.800683|36.858105| |2.104706|2.435129|2.387229|2.670937|3.228474|3.358864|2.827923|4.061888|4.957789|29.940651|6.584326|6.613982|6.912580|7.939945|13.697678|36.858105| |2.326143|2.714877|2.663125|2.978035|3.594299|3.727837|3.146268|4.316909|5.361676|33.660157|6.873581|7.944612|7.951379|6.844595|7.901210|13.738951|36.858105| |2.603040|3.147054|3.174413|3.698066|4.596225|4.518090|3.636933|4.946134|7.097357|49.545690|8.934256|11.734029|13.758312|7.904488|6.866082|7.956163|13.755175|36.858105| |1.883256|2.122902|2.059735|2.247986|2.637519|2.779744|2.434848|3.317604|3.923252|22.786078|5.199309|5.208172|4.560957|5.163469|7.863467|13.400813|7.813279|5.148565|53.358707| |1.887356|2.088382|1.978481|2.104558|2.445694|2.667321|2.411497|3.212250|3.491424|19.319143|4.362954|4.521342|3.608029|3.871775|5.124128|7.079467|5.724742|4.115950|15.856155|388.023441| |1.658586|1.807761|1.723846|1.821483|2.073119|2.227020|2.046593|2.605660|2.958288|16.362309|3.794977|3.860675|2.921838|3.156683|4.031543|5.010652|4.187754|3.230462|10.571942|95.201035|73.516695| |2.060728|2.269665|2.122989|2.229167|2.578573|2.856556|2.629066|3.384040|3.576857|19.763144|4.332744|4.776717|3.644076|3.634849|4.446125|6.257573|6.242699|4.445072|10.482154|95.032036|13.616358|73.516695| |1.978360|2.194311|2.046694|2.168421|2.558223|2.875038|2.591237|3.646757|3.624875|19.020244|4.312476|4.336340|3.454353|3.823188|4.885280|5.647196|4.592716|3.685427|9.323206|75.480919|13.047459|13.178248|36.858105| |2.238084|2.480117|2.254139|2.353124|2.799491|3.284111|3.005440|4.303629|3.834369|19.426201|4.301513|4.470910|3.439376|3.629764|4.284510|4.855711|4.391097|3.704936|6.978710|49.884859|9.105595|12.087008|13.776448|36.858105| |2.255797|2.474732|2.223893|2.295689|2.713928|3.227879|3.010148|4.240831|3.666846|17.896607|4.019748|4.094498|3.015857|3.197756|3.590628|3.769330|3.460068|3.113374|5.236192|33.622679|6.940127|8.106722|7.902679|13.703816|36.858105| |1.999908|2.182344|1.997518|2.075303|2.423965|2.791868|2.591075|3.557076|3.343842|16.367113|3.782355|3.705612|2.715809|2.973512|3.356331|3.373908|2.996770|2.720949|4.790765|29.589693|6.558679|6.664115|6.825276|7.937924|13.825056|36.858105| |1.805110|1.976125|1.845145|1.940954|2.256595|2.520979|2.306467|3.149583|3.193640|16.078751|3.780299|3.618832|2.714954|3.067503|3.611378|3.597971|3.049822|2.705294|5.369202|33.015068|7.661482|6.821361|7.870533|6.880192|7.957553|13.721317|36.858105| |1.800316|1.984500|1.867534|1.981407|2.313539|2.557605|2.312060|3.191251|3.315593|17.219496|4.025084|3.881583|3.023067|3.458478|4.340727|4.518970|3.639857|3.075947|7.307016|47.811226|10.871507|8.718148|13.643230|7.995350|6.926095|7.981208|13.848066|36.858105| |1.611707|1.771374|1.695158|1.809718|2.084888|2.239280|2.022732|2.700739|3.038474|16.155023|3.873415|3.641872|2.815556|3.287145|4.190637|4.248701|3.341986|2.828910|7.229167|41.970877|11.240172|7.426521|7.593614|5.082841|4.525922|5.162520|7.931669|13.028322|53.358707| |1.486002|1.615315|1.546385|1.637979|1.861195|1.991205|1.824775|2.355066|2.689611|14.203914|3.437744|3.232922|2.400180|2.748997|3.345411|3.368026|2.773400|2.405709|5.527052|32.206455|9.145546|6.145629|5.497617|4.139937|3.919868|4.644567|6.959086|8.404037|21.875581|73.516695| |1.610212|1.784975|1.728650|1.867736|2.157951|2.278058|2.029534|2.728132|3.207315|17.488666|4.234708|3.908313|3.119825|3.757944|5.056039|5.022780|3.728533|3.107429|8.908347|43.716591|11.451135|7.526087|6.590433|4.528791|3.902853|4.190208|5.669264|8.371581|21.654993|16.010929|73.516695| |3.796609|5.013993|7.606804|12.605773|7.486864|4.983796|4.443264|3.745433|8.889636|38.135253|8.360206|10.345573|3.693981|3.115994|2.580119|2.440407|2.686606|3.316419|2.816471|13.565396|2.981443|3.543956|1.936207|2.051049|1.993014|1.837028|1.749429|1.793347|2.274209|2.704998|3.093017|36.858105| |17.556243|8.842276|6.881420|4.640094|3.968158|4.245003|5.786509|3.312003|4.174969|18.363608|4.020326|4.812234|2.331685|2.093114|1.917538|1.916489|2.089657|2.328902|2.347645|12.238301|2.716423|3.298339|1.807407|2.021391|2.054168|1.852188|1.680805|1.666626|2.047738|2.481103|2.672466|3.711278|0.500000| |17.580602|8.833688|5.582308|4.162946|3.963865|4.731512|7.223738|3.823485|4.171812|18.473976|3.970251|4.790892|2.458562|2.210350|2.061280|2.095229|2.296005|2.514968|2.579666|13.734223|3.017586|3.761743|2.051375|2.356674|2.409001|2.118865|1.885879|1.864888|2.250667|2.716461|2.909964|3.226390|0.301532|0.500000| |17.540455|8.858380|6.575442|4.552849|3.986336|4.335569|5.999662|3.391644|4.186532|19.207706|4.095005|5.234483|2.484253|2.178462|2.010492|2.057558|2.303369|2.573280|2.515781|13.176359|2.904341|3.632910|1.907539|2.142423|2.126669|1.882811|1.714592|1.726453|2.115727|2.550004|2.769535|3.606746|0.302284|0.301814|0.500000| |7.045211|8.927345|17.700314|8.968848|5.657067|4.945330|5.676842|3.552454|5.663213|24.633909|5.294184|6.776726|2.846686|2.458944|2.162493|2.128080|2.360324|2.769228|2.533463|12.735874|2.808824|3.407627|1.838136|2.005104|1.980914|1.797689|1.671285|1.689983|2.107431|2.529273|2.806538|7.110146|0.200651|0.141303|0.183173|0.500000| |7.006576|8.951773|5.672745|4.944509|5.662079|8.940966|17.701355|7.129566|5.682714|23.840995|4.910084|5.901768|3.305522|2.947092|2.728554|2.765647|3.041315|3.367643|3.311477|17.629392|3.738849|4.848615|2.714758|3.243130|3.315945|2.795704|2.430984|2.409722|2.824902|3.338463|3.650556|3.551887|0.148756|0.221744|0.156688|0.124591|0.500000| |3.457431|4.404770|3.961322|4.410993|6.274798|8.827919|6.205361|17.561907|8.054897|35.978307|6.879940|7.924409|6.243715|5.441133|4.970099|5.025657|5.579987|6.328408|5.380758|27.111906|5.288890|7.340247|4.224816|5.031853|4.575579|3.698049|3.329511|3.510931|4.000393|4.475339|5.327789|3.454885|0.083255|0.096839|0.089169|0.090141|0.167323|0.500000| |3.832530|4.794590|4.016569|4.194909|5.616243|8.897639|7.305908|17.572994|6.643200|27.204218|5.641862|6.086857|4.144792|3.934235|3.678775|3.591205|3.725967|4.012995|4.198836|22.218817|4.556544|5.861684|3.698577|4.588028|4.841738|3.957164|3.335255|3.265509|3.675688|4.230836|4.725796|3.232177|0.092981|0.112459|0.093680|0.091330|0.224536|0.302159|0.500000| |3.265260|4.213625|3.971676|4.647751|6.952313|8.826815|5.702377|17.615033|9.948908|36.953810|7.599297|7.373070|5.634073|5.538041|4.689878|4.161112|4.176836|4.769846|4.578369|22.450080|4.602276|5.663580|3.636311|4.099391|4.095008|3.613614|3.274699|3.295924|3.849980|4.367085|5.132832|3.699710|0.082004|0.090386|0.081530|0.090429|0.146345|0.302884|0.301174|0.500000| |3.052973|4.011645|4.640670|6.783026|9.129930|6.086082|4.393797|5.353191|25.916368|61.950063|14.302809|10.645610|5.600095|5.001342|3.733401|3.233956|3.373285|4.235042|3.573687|16.643681|3.588289|4.192751|2.450710|2.562673|2.493424|2.325514|2.235277|2.293756|2.896958|3.380171|3.992321|6.516489|0.080488|0.078344|0.078034|0.108698|0.101602|0.131221|0.118212|0.173528|0.500000| |2.184193|2.627074|2.727297|3.295256|4.131569|3.832808|2.999402|4.426829|7.763214|47.325727|12.734644|8.107342|8.906867|17.751512|8.928106|5.645146|4.940192|5.634638|5.694417|23.402422|4.955145|5.443691|3.363297|3.207930|2.942683|2.816829|2.911813|3.183036|4.189372|4.666155|6.206100|3.151285|0.056702|0.058878|0.057770|0.067053|0.077075|0.129231|0.102277|0.148671|0.152858|0.500000| |1.910103|2.207641|2.194894|2.486647|2.998896|3.046263|2.540654|3.712129|4.831573|27.845330|6.809917|5.727336|5.657841|8.927434|17.723460|8.904063|5.633086|4.948920|9.849113|35.036765|7.294024|7.152060|4.946243|4.129666|3.558883|3.488926|3.930054|4.769373|6.653094|6.804405|11.147482|2.325896|0.049298|0.052798|0.051035|0.054709|0.068661|0.115415|0.092630|0.115781|0.092818|0.214857|0.500000| |2.271469|2.592651|2.513136|2.733977|3.196925|3.363487|2.964605|3.788504|4.567814|27.795916|5.780000|6.956098|5.650502|4.942570|5.637849|8.932718|17.781715|8.902901|9.756419|42.547637|7.829720|13.298279|4.433757|4.288948|3.334243|2.856575|2.890958|3.453247|4.311379|4.744875|6.151175|2.467818|0.056469|0.062654|0.063317|0.062543|0.080949|0.133415|0.094176|0.098991|0.080829|0.107401|0.124162|0.500000| |2.801556|3.392988|3.454306|3.982292|4.756056|4.590700|3.821640|4.615767|6.853471|47.355734|8.300743|13.688418|8.935684|5.640074|4.952262|5.652513|8.911509|17.763301|5.671616|25.318505|5.113455|7.114496|3.198153|3.297986|2.826651|2.461294|2.412471|2.692645|3.370999|3.817239|4.749736|3.553728|0.068939|0.074177|0.078379|0.083895|0.096860|0.158650|0.105463|0.118469|0.112649|0.124197|0.107520|0.213961|0.500000| |1.742470|1.954929|1.910169|2.088094|2.428599|2.528555|2.221099|2.991155|3.652246|21.111369|4.985569|4.769539|4.073260|4.844758|7.402322|9.256090|5.819360|4.305579|25.922552|61.861494|13.426129|10.192032|6.160533|4.491967|3.556944|3.416693|3.995111|5.490103|8.326740|8.146362|15.360071|1.947191|0.044727|0.048666|0.047367|0.048254|0.061513|0.095709|0.077856|0.086113|0.069213|0.114262|0.221687|0.147210|0.098687|0.500000| |2.420046|2.681312|2.409139|2.493432|2.963804|3.529438|3.273840|4.554391|3.972062|20.271872|4.383662|4.772145|3.598039|3.612994|4.151013|4.950017|4.865317|4.069142|6.852079|48.541212|8.572337|14.559375|8.993101|17.785540|8.894825|5.651440|4.961946|5.681967|5.612500|6.132544|6.866076|2.148366|0.059867|0.070940|0.064918|0.059276|0.099047|0.155208|0.133503|0.114440|0.072475|0.087057|0.106216|0.137512|0.102608|0.117307|0.500000| |2.469846|2.681576|2.354731|2.386678|2.805649|3.430364|3.303822|4.461927|3.677254|17.554480|3.907543|4.064600|2.871178|2.954644|3.188864|3.335268|3.198305|2.971242|4.498383|27.954124|5.862829|7.155412|5.642063|8.928440|17.737080|8.932642|5.651455|4.981109|4.908121|5.727944|5.707898|2.042050|0.062093|0.074640|0.064145|0.058076|0.104670|0.129586|0.150685|0.115071|0.069293|0.076083|0.086187|0.086397|0.076683|0.084476|0.215118|0.500000| |1.962412|2.119722|1.935591|1.994536|2.303138|2.646867|2.495146|3.295282|3.149368|15.188771|3.540837|3.449134|2.446761|2.655761|2.907881|2.874152|2.604058|2.423507|4.013480|23.971247|5.460489|5.538542|4.928865|5.640903|8.922130|17.739011|8.930069|5.673379|5.719290|7.095237|6.232526|1.769452|0.050916|0.058079|0.051000|0.048623|0.075150|0.091946|0.103605|0.093374|0.061564|0.071251|0.083961|0.069089|0.061721|0.080226|0.124092|0.214453|0.500000| |1.665220|1.812553|1.706559|1.795132|2.063179|2.268787|2.085647|2.765801|2.935428|14.793281|3.539456|3.329236|2.447762|2.779505|3.218571|3.132855|2.670323|2.406581|4.657112|27.374207|6.683290|5.711752|5.630242|4.960288|5.649263|8.868158|17.772036|8.988884|10.111198|13.611266|9.463163|1.636783|0.043455|0.048171|0.043940|0.043248|0.060630|0.079697|0.080811|0.080824|0.057848|0.074919|0.099241|0.070323|0.060033|0.099033|0.107758|0.124007|0.214092|0.500000| |3.381335|4.321323|5.990213|8.848754|6.540226|4.511915|3.966686|3.544511|8.624435|43.724917|9.430469|13.409891|4.012188|3.280662|2.692729|2.563527|2.867939|3.620157|2.933850|13.939055|3.062000|3.651038|1.951675|2.045363|1.956717|1.800801|1.732109|1.797466|2.295751|2.722162|3.149209|17.603328|0.090074|0.081149|0.092179|0.157478|0.090251|0.094431|0.084186|0.097193|0.167916|0.091020|0.066703|0.073090|0.110157|0.056196|0.059780|0.055179|0.047802|0.044959|0.500000| |3.320014|4.263146|5.835889|8.810081|6.735072|4.595490|3.974678|3.636209|9.213441|37.865723|9.075205|9.204852|3.636450|3.179418|2.603042|2.403655|2.581123|3.145970|2.778174|13.293125|2.935520|3.419103|1.915184|2.012398|1.970641|1.840074|1.761165|1.796147|2.290954|2.729383|3.122779|17.541174|0.091595|0.080694|0.086180|0.151270|0.090517|0.091818|0.087449|0.104135|0.215999|0.092279|0.065967|0.065160|0.090519|0.053902|0.057761|0.055753|0.049434|0.046059|0.302227|0.500000| 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