Version2.4 2021-05-31T16:13:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-])C(=O)Nc4ccc(cc4C(=O)[O-])Br C59487319 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-])C(=O)Nc4ccc(cc4C(=O)[O-])Br C01[X(C22H11Br1N3O7)] 126 C1 532 Brc1ccc(c(c1)C(=O)[O-])NC(=O)c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-] Brc1ccc(c(c1)C(=O)[O-])NC(=O)c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-] [O-]C(=O)c1cc(Br)ccc1NC(=O)c2cccc(c2)N3C(=O)c4ccc(cc4C3=O)[N+]([O-])=O InChIKey=YYJMQAZAZZCYIR-UHFFFAOYSA-M InChI=1S/C22H12BrN3O7/c23-12-4-7-18(17(9-12)22(30)31)24-19(27)11-2-1-3-13(8-11)25-20(28)15-6-5-14(26(32)33)10-16(15)21(25)29/h1-10H,(H,24,27)(H,30,31)/p-1 InChI=1/C22H12BrN3O7/c23-12-4-7-18(17(9-12)22(30)31)24-19(27)11-2-1-3-13(8-11)25-20(28)15-6-5-14(26(32)33)10-16(15)21(25)29/h1-10H,(H,24,27)(H,30,31)/p-1/fC22H11BrN3O7/h24H/q-1 c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-])C(=O)Nc4ccc(cc4C(=O)[O-])Br C01[X(C22H11Br1N3O7)] 126 C01 532 Brc1ccc(c(c1)C(=O)[O-])NC(=O)c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-] Br[C]1[CH][CH][C]([C]([CH]1)[C]([O])=O)[NH][C](=O)[C]1[CH][CH][CH][C]([CH]1)N1C(=O)[C]2[C]([CH][C]([CH][CH]2)[N]([O])[O])C1=O [O]N([O])[C]1[CH][CH][C]2[C]([CH]1)C(=O)N([C]3[CH][CH][CH][C]([CH]3)C(=O)N[C]4[CH][CH][C](Br)[CH][C]4C([O])=O)C2=O InChIKey=DKIDCIIRUZQQBE-UHFFFAOYSA-N InChI=1S/C22H11BrN3O7/c23-12-4-7-18(17(9-12)22(30)31)24-19(27)11-2-1-3-13(8-11)25-20(28)15-6-5-14(26(32)33)10-16(15)21(25)29/h1-10H,(H,24,27) InChI=1/C22H11BrN3O7/c23-12-4-7-18(17(9-12)22(30)31)24-19(27)11-2-1-3-13(8-11)25-20(28)15-6-5-14(26(32)33)10-16(15)21(25)29/h1-10H,(H,24,27)/f/h24H 3378.5687760442 -4096.809807 1-A 33127.1584 128 404 532 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -489.96267 -64.37414 -58.51357 -58.51189 -58.51175 -20.57492 -20.57394 -20.52257 -20.52033 -20.43005 -20.35038 -20.34204 -15.82939 -15.57495 -15.47633 -11.33770 -11.33634 -11.28392 -11.25963 -11.25184 -11.25049 -11.24408 -11.24082 -11.23713 -11.21530 -11.19317 -11.18058 -11.17989 -11.17851 -11.17116 -11.16805 -11.16677 -11.16547 -11.14183 -11.12637 -11.12275 -11.11661 -9.62225 -7.37117 -7.36303 -7.36293 -3.10992 -3.10601 -3.10593 -3.09650 -3.09650 -1.60827 -1.39567 -1.39163 -1.37640 -1.29604 -1.25068 -1.23854 -1.18116 -1.15309 -1.12845 -1.10376 -1.07371 -1.05371 -1.03822 -0.97821 -0.96542 -0.94608 -0.93317 -0.91851 -0.87805 -0.86318 -0.84577 -0.79642 -0.79191 -0.78606 -0.75930 -0.75096 -0.73469 -0.72064 -0.70733 -0.70434 -0.68507 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0.00180 0.00279 0.99999 1 0.01396 0.00142 0.00134 0.29088 0.02948 0.02793 4.56 19.20 24.76 37.57 62.89 65.29 82.12 99.25 113.77 133.20 167.38 203.33 211.33 242.12 244.50 252.33 264.68 297.16 316.36 385.93 403.49 419.04 444.72 478.58 493.36 518.21 547.67 549.98 613.44 654.23 685.60 695.82 702.02 708.74 766.86 781.47 814.63 848.95 861.65 886.88 903.44 957.91 980.93 994.57 1035.00 1068.75 1081.47 1100.67 1131.27 1151.05 1163.20 1188.89 1210.97 1250.85 1265.19 1271.72 1276.81 1307.59 1333.70 1359.44 1361.25 1373.40 1384.77 1411.10 1468.51 1491.33 1536.97 1540.18 1545.64 1563.00 1572.19 1588.18 1618.87 1641.70 1700.88 1702.03 1707.99 1731.62 1738.83 1748.11 1775.39 1788.06 1813.32 1828.33 1845.10 1866.29 1896.19 1919.65 1948.42 1990.41 2010.36 2039.65 2080.33 2126.84 2172.42 2225.96 2237.34 2289.39 2305.17 2339.82 2357.20 2375.37 2394.08 2478.98 2564.07 2573.92 2581.23 2601.86 2621.34 2623.69 2691.27 2745.14 2775.45 2898.68 2989.08 4846.37 4870.72 4871.29 4887.35 4905.05 4922.03 4948.83 4952.94 4957.74 4974.19 5034.24 0.323812 0.349036 0.349981 0.260837 -4096.485995 -4096.460771 -4096.459826 -4096.548969 2.989871D-04 MUNgauss RevisionA2.1 retrievium 31-May-2021 DUDE c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-])C(=O)Nc4ccc(cc4C(=O)[O-])Br C59487319 RHF 6-31G(d) (6D,10F) C1 507.978036 |X|Y|Z| 51.209572 29.794404 172.099371 64.035634 23 6 7 21 2 |36.858105| |13.731705|36.858105| |7.913494|13.693161|36.858105| |6.891252|7.943161|13.710031|36.858105| |7.984515|6.896978|7.936527|13.811870|36.858105| |13.787930|7.922991|6.836186|7.928757|13.760409|36.858105| |5.151325|4.539935|5.136466|7.835447|13.284227|7.817894|53.358707| |4.188122|3.738563|4.123481|5.653080|7.656474|5.784366|18.682642|36.858105| |4.156154|3.729739|4.028183|5.195125|6.543455|5.442018|11.242427|16.083062|73.516695| |3.255688|2.964332|3.243256|4.201559|5.157267|4.212565|11.269089|12.712184|14.074805|36.858105| |2.686379|2.477971|2.671859|3.284070|3.808264|3.301657|7.102570|7.311425|10.934451|13.824025|36.858105| |2.330175|2.169921|2.329027|2.796553|3.158195|2.792729|5.622734|4.999628|7.606137|8.070280|13.738914|36.858105| |2.330614|2.175653|2.342285|2.817596|3.172304|2.792503|5.657654|4.554171|6.654935|7.039650|7.936865|13.713471|36.858105| |2.665310|2.476343|2.690655|3.318940|3.808835|3.265657|7.106402|5.218832|7.142312|7.913954|6.713247|7.799425|13.743697|36.858105| |3.237578|2.963228|3.259896|4.237409|5.158219|4.176200|11.274946|8.182725|9.757380|13.835219|7.900351|6.935632|8.145029|13.838023|36.858105| |4.118072|3.729932|4.175980|5.792645|7.638599|5.618465|18.624606|8.244155|9.808927|8.179917|5.215303|4.515600|5.027500|7.324899|12.743845|36.858105| |4.031184|3.719655|4.135129|5.428782|6.539944|5.188146|11.242296|5.521933|7.446526|5.485972|4.013858|3.712328|4.284285|6.146918|7.916199|16.093704|73.516695| |2.000690|1.885668|2.013362|2.352981|2.583160|2.329946|4.341588|3.376165|5.175635|4.571420|5.115526|7.786416|13.036650|7.785769|5.174373|3.780112|6.161154|53.358707| |1.826654|1.727096|1.834185|2.115176|2.301946|2.101151|3.786099|3.011147|4.774484|3.945658|4.686547|7.111201|8.367403|5.422054|4.127895|3.149276|5.126190|21.717768|73.516695| |1.953687|1.849048|1.971763|2.285737|2.488115|2.255537|4.099913|3.051615|4.669962|3.930870|4.078751|5.425276|8.380597|7.114682|4.705067|3.664687|6.272712|21.748220|16.018221|73.516695| |4.977712|7.416522|12.583267|7.710924|5.072927|4.432032|5.293499|3.322565|5.830851|2.758005|2.350020|2.089604|2.104048|2.376118|2.778714|3.381200|6.044081|2.509020|3.010227|3.224871|36.858105| |4.005660|5.252850|8.093906|6.957471|4.629600|3.841034|5.198457|3.341774|5.830893|2.826766|2.425937|2.163678|2.175848|2.444793|2.841578|3.380764|5.972098|2.595165|3.116501|3.327641|15.751737|73.516695| |4.480241|6.640808|7.920416|5.229780|3.969815|3.768399|4.279551|2.746513|4.867136|2.335744|2.031735|1.831615|1.846837|2.062685|2.358637|2.807965|5.095072|2.237434|2.702925|2.891318|14.230960|14.911459|53.358707| |3.388762|4.497731|5.047830|3.861781|3.095367|2.951395|3.521454|2.323742|4.136713|2.029404|1.802146|1.645360|1.657975|1.827369|2.046958|2.367202|4.299248|2.036382|2.478377|2.638171|7.675218|11.477978|18.500856|36.858105| |2.867350|3.613480|4.222025|3.510313|2.818367|2.611872|3.321144|2.224498|3.950255|1.974387|1.770432|1.626757|1.638783|1.794233|1.990497|2.262576|4.091310|2.023328|2.469879|2.621135|6.303774|11.622764|10.560695|13.665115|36.858105| |2.397658|2.903101|3.240653|2.798198|2.340001|2.201754|2.824099|1.921083|3.421320|1.734067|1.578287|1.464652|1.474588|1.597674|1.746626|1.949277|3.526259|1.841372|2.262518|2.390216|4.330409|7.971203|6.992784|7.914112|13.782371|36.858105| |2.285466|2.738887|2.920865|2.501037|2.144160|2.067759|2.582939|1.760709|3.146327|1.592207|1.455107|1.353991|1.362860|1.472362|1.603243|1.785291|3.238604|1.709481|2.105911|2.222322|3.700243|6.431748|6.229940|6.898546|7.989612|13.812905|36.858105| |2.517492|3.058918|3.146730|2.612820|2.253781|2.219130|2.668913|1.805723|3.232801|1.618331|1.470719|1.363115|1.372269|1.488616|1.629960|1.832275|3.333117|1.715583|2.109180|2.230433|3.913443|6.391036|7.084730|7.938531|6.882584|7.937652|13.819937|36.858105| |3.081526|3.930092|4.015231|3.159047|2.669493|2.641266|3.073752|2.048884|3.664880|1.806774|1.621027|1.489592|1.500325|1.642259|1.821098|2.083221|3.794701|1.858306|2.272305|2.412573|5.170358|7.833865|10.835374|13.541810|7.844133|6.806994|7.921419|13.727449|36.858105| |3.348702|4.219904|3.918858|3.053356|2.674552|2.760981|3.045213|2.023199|3.627955|1.776526|1.591649|1.460933|1.471275|1.611993|1.790296|2.056506|3.754720|1.821958|2.227674|2.366376|4.497215|6.554692|8.857948|7.258069|4.897875|4.379018|5.015866|7.594655|12.256634|36.858105| |2.843360|3.395293|3.145810|2.560990|2.301248|2.391023|2.677639|1.801007|3.236339|1.600680|1.449228|1.338969|1.347437|1.465412|1.611310|1.825676|3.330569|1.681392|2.065358|2.186389|3.496855|5.334342|6.274897|5.207903|3.986776|3.847166|4.660749|7.031738|8.102940|15.638790|73.516695| |4.228735|5.575069|4.774263|3.549507|3.120326|3.308865|3.447144|2.255010|4.036086|1.951047|1.727548|1.574351|1.586701|1.752501|1.968503|2.299297|4.204119|1.949396|2.372326|2.529073|5.121632|7.027033|10.038513|6.538804|4.426818|3.753028|3.979657|5.274943|7.976852|15.257196|15.268982|73.516695| |1.861827|2.151016|2.259293|2.004697|1.766179|1.712229|2.176101|1.503472|2.688831|1.381251|1.279542|1.202073|1.209170|1.293146|1.389614|1.521230|2.755411|1.533094|1.901113|1.996027|2.706304|4.797078|4.267422|4.074339|4.590963|6.675603|9.952167|6.658259|4.569367|3.560859|6.401005|5.232808|2539.412838| |17.728638|8.933373|5.640295|4.962375|5.665789|8.934058|5.678752|3.570260|6.390161|2.880867|2.440476|2.143643|2.140326|2.412800|2.858734|3.496403|6.141999|2.534636|3.044517|3.239809|4.055765|5.932496|5.289160|3.070458|2.594531|2.219112|2.157460|2.402089|2.905330|3.273238|5.055456|7.379432|60.633359|0.500000| |8.975201|17.734227|8.840974|5.631726|4.966202|5.659984|4.920219|3.100706|5.567511|2.542128|2.178873|1.934239|1.938306|2.176391|2.540417|3.092205|5.545391|2.321483|2.798238|2.984090|6.752308|8.461387|9.974581|4.996768|3.790068|3.069326|2.976330|3.450716|4.598867|5.320826|7.336160|13.931706|78.463792|0.217710|0.500000| |4.965442|5.661053|8.960618|17.766936|8.910055|5.639594|9.755371|5.524094|8.850974|4.320297|3.399976|2.914902|2.946874|3.468609|4.388859|5.766888|9.523905|3.344562|3.918592|4.238467|7.278102|14.195802|6.597990|3.770413|3.615909|2.877988|2.511664|2.556361|3.025732|2.824972|4.254493|5.633963|68.853488|0.107751|0.124036|0.500000| |8.894542|5.631718|4.933100|5.646995|8.922022|17.719812|9.786016|5.773770|9.596199|4.360062|3.445788|2.915758|2.905707|3.375683|4.290408|5.503446|8.870285|3.290787|3.878051|4.143064|3.545621|5.638468|4.242405|2.536194|2.276522|1.958874|1.855512|1.983962|2.316769|2.437323|3.832760|5.104546|53.227475|0.214296|0.124363|0.124128|0.500000| |2.592821|2.399185|2.566451|3.092390|3.532535|3.129736|6.210539|6.558097|11.398569|8.893338|17.751256|8.857725|5.631285|4.871172|5.627649|4.264967|6.032227|5.642566|7.155515|6.022763|2.273208|4.168253|2.691075|1.762644|1.732901|1.550774|1.432883|1.447799|1.591300|1.563467|2.538120|3.007818|43.003787|0.065950|0.059045|0.088308|0.090574|0.500000| |2.080993|1.950076|2.077928|2.440522|2.706288|2.441085|4.603202|4.028956|6.487143|5.693258|8.880049|17.790909|8.951989|5.611371|4.991137|3.601826|5.466716|9.870404|14.383559|8.888119|1.890109|3.482294|2.279855|1.520301|1.509182|1.370456|1.271091|1.276386|1.385046|1.358197|2.226145|2.586059|38.713528|0.053759|0.048845|0.070525|0.070731|0.211777|0.500000| |2.552177|2.389678|2.587938|3.132799|3.519536|3.065915|6.187219|4.256544|6.025042|5.623858|4.873879|5.580561|8.849483|17.787884|8.857204|6.526417|11.304337|9.698301|8.778854|14.088017|2.308928|4.210997|2.753577|1.800837|1.769136|1.580727|1.459723|1.475542|1.623832|1.594579|2.582240|3.075359|43.732342|0.064548|0.058780|0.090773|0.087444|0.106222|0.123767|0.500000| |4.988936|7.686644|7.488796|4.872965|3.920109|3.939720|4.168279|2.666130|4.736261|2.263498|1.969806|1.777364|1.793278|2.003143|2.288045|2.732620|4.984618|2.176569|2.630702|2.816626|9.285353|10.701037|25.586446|9.611370|5.814667|4.341216|4.167557|5.046634|7.964575|8.153615|9.549929|20.240527|100.487633|0.123387|0.279689|0.119526|0.090624|0.053287|0.045195|0.054681|0.500000| |2.901234|3.625938|4.473928|3.860028|3.020036|2.712552|3.592646|2.405439|4.248526|2.135528|1.907522|1.748487|1.761691|1.933606|2.153402|2.447747|4.402911|2.164722|2.635754|2.798782|6.917050|15.132559|9.621451|8.920855|17.823713|8.945247|5.677654|4.965270|5.612276|4.005587|5.904872|6.814054|130.085018|0.071695|0.101266|0.115208|0.065389|0.051717|0.044904|0.052810|0.144296|0.500000| |2.172538|2.574325|2.892520|2.583163|2.179722|2.032616|2.680606|1.840554|3.273298|1.679988|1.540870|1.437644|1.446949|1.558844|1.691379|1.865319|3.364936|1.815695|2.237617|2.357064|3.753592|7.220926|5.657462|5.635580|8.932108|17.738591|8.919001|5.646983|4.919282|3.512264|5.647879|5.520879|219.330826|0.055880|0.074167|0.075118|0.050652|0.042089|0.037507|0.042864|0.098904|0.215493|0.500000| |2.342018|2.781117|2.782339|2.340638|2.063088|2.061027|2.459339|1.672054|2.998316|1.506190|1.375944|1.279695|1.287900|1.391858|1.516369|1.694899|3.084884|1.617230|1.993530|2.104537|3.300251|5.376251|5.762303|5.669144|4.963084|5.640037|8.886115|17.793106|9.033690|7.264133|14.630279|8.779179|217.004386|0.063174|0.087724|0.063148|0.051754|0.037688|0.033396|0.038376|0.119580|0.107837|0.123964|0.500000| 4094.029770 -16510.833304 5225.002939 -285.793346 -7477.593941 3378.569019 -4099.024922 2.001220 408AFFFFFFFFFFD6 455FF945683496CA 44E00CAF637DC92E 41DF88732BFFFFFB B7CA22391F5F0C00 439C770CCD638256