Version2.4 2021-05-28T15:31:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-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)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3cccs3)c4ccc(c(c4)[N+](=O)[O-])Cl)C(=O)[O-] C13193737 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3cccs3)c4ccc(c(c4)[N+](=O)[O-])Cl)C(=O)[O-] C01[X(C22H11Cl1N2O7S1)] 126 C1 525 [O-]C(=O)c1cccc(c1)N1C(=O)C(=C([C@H]1c1ccc(c(c1)[N+](=O)[O-])Cl)C(=O)c1cccs1)[O-] [O-]C(=O)c1cccc(c1)N1C(=O)C(=C([C@H]1c1ccc(c(c1)[N+](=O)[O-])Cl)C(=O)c1cccs1)[O-] [O-]C(=O)c1cccc(c1)N2[C@H](c3ccc(Cl)c(c3)[N+]([O-])=O)C(=C([O-])C2=O)C(=O)c4sccc4 InChIKey=TUIHBCXYCYOYSR-GOSISDBHSA-L InChI=1S/C22H13ClN2O7S/c23-14-7-6-11(10-15(14)25(31)32)18-17(19(26)16-5-2-8-33-16)20(27)21(28)24(18)13-4-1-3-12(9-13)22(29)30/h1-10,18,27H,(H,29,30)/p-2/t18-/m1/s1 InChI=1/C22H13ClN2O7S/c23-14-7-6-11(10-15(14)25(31)32)18-17(19(26)16-5-2-8-33-16)20(27)21(28)24(18)13-4-1-3-12(9-13)22(29)30/h1-10,18,27H,(H,29,30)/p-2/t18-/m1/s1/fC22H11ClN2O7S/h27h/q-2 c1cc(cc(c1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3cccs3)c4ccc(c(c4)[N+](=O)[O-])Cl)C(=O)[O-] C01[X(C22H11Cl1N2O7S1)] 126 C01 525 [O-]C(=O)c1cccc(c1)N1C(=O)C(=C([C@H]1c1ccc(c(c1)[N+](=O)[O-])Cl)C(=O)c1cccs1)[O-] O=[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Cl)[C]1[CH][CH][CH][C]([CH]1)[C]([O])=O)C1=[CH][CH]=CS1 [O]N([O])[C]1[CH][C]([CH][CH][C]1Cl)[C@@H]2[C](C(=O)C(=O)N2[C]3[CH][CH][CH][C]([CH]3)C([O])=O)C(=O)c4sccc4 InChIKey=SDXYZNORDQEPRQ-GOSISDBHSA-N InChI=1S/C22H11ClN2O7S/c23-14-7-6-11(10-15(14)25(31)32)18-17(19(26)16-5-2-8-33-16)20(27)21(28)24(18)13-4-1-3-12(9-13)22(29)30/h1-10,18H/t18-/m1/s1 InChI=1/C22H11ClN2O7S/c23-14-7-6-11(10-15(14)25(31)32)18-17(19(26)16-5-2-8-33-16)20(27)21(28)24(18)13-4-1-3-12(9-13)22(29)30/h1-10,18H/t18-/m1/s1 3659.7031724719 -2329.3145088 1-A 15051.5324 124 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4930.20 4934.47 0.315720 0.341987 0.342931 0.253316 -2328.998788 -2328.972522 -2328.971577 -2329.061192 3.005702D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE c1cc(cc(c1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3cccs3)c4ccc(c(c4)[N+](=O)[O-])Cl)C(=O)[O-] C13193737 RHF 6-31G(d) (6D,10F) C1 481.997550 |X|Y|Z| 88.829839 71.920512 44.586678 65.796924 23 6 7 16 21 1 1 |36.858105| |13.746248|36.858105| |7.897202|13.717673|36.858105| |6.895586|7.973015|13.696019|36.858105| |7.943847|6.877896|7.877708|13.735346|36.858105| |13.757202|7.932173|6.821148|7.936838|13.721829|36.858105| |5.147499|4.535905|5.106537|7.767882|13.318755|7.834430|53.358707| |4.261394|3.734001|4.024503|5.401403|7.554671|5.974488|17.769890|36.858105| |4.611173|3.822205|3.881481|4.883020|6.991960|6.584372|12.491711|17.557309|0.500000| |3.306267|2.959685|3.172807|4.054060|5.129646|4.325787|11.083164|12.506666|0.240897|36.858105| |3.240267|2.944047|3.202877|4.132753|5.113044|4.199433|11.087422|7.919584|0.167338|13.430753|36.858105| |4.123577|3.735998|4.172945|5.804931|7.730189|5.645694|19.038294|8.072099|0.172838|8.054057|12.363475|36.858105| |4.000051|3.724644|4.173859|5.543186|6.612595|5.136941|11.351296|5.426677|0.128177|5.415252|7.784360|15.934718|73.516695| |2.757380|2.546014|2.751159|3.404940|3.974593|3.408937|7.480882|5.291025|0.122516|7.895233|15.776905|7.963397|11.819697|73.516695| |2.732505|2.472651|2.606455|3.162086|3.774898|3.384806|6.963190|7.256771|0.175698|13.407992|7.593004|5.085102|6.976651|11.067048|36.858105| |2.358231|2.167808|2.288538|2.723623|3.137817|2.837001|5.536330|5.081581|0.125835|8.074298|6.425485|4.302993|6.257810|11.133638|15.687565|73.516695| |2.660963|2.392326|2.468718|2.903378|3.431098|3.220933|5.826467|6.209055|0.174552|7.522245|4.933923|3.930936|5.632527|7.448580|12.489361|14.653586|36.858105| |2.336761|2.149508|2.227638|2.565217|2.905590|2.729482|4.704831|4.661333|0.129024|5.206497|3.830012|3.186912|4.731665|6.052299|7.448564|11.382160|14.135623|36.858105| |2.238471|2.051735|2.085409|2.338318|2.628688|2.554567|4.060179|3.865009|0.113483|3.984562|3.094759|2.713249|4.125698|4.940982|5.015824|7.888865|8.179551|13.272748|36.858105| |2.423944|2.171727|2.161099|2.405268|2.764100|2.776908|4.209334|4.003828|0.125536|3.986953|3.102575|2.777172|4.226187|4.899020|4.770536|7.244361|7.646507|8.234028|14.161432|36.858105| |2.856128|2.481930|2.462341|2.813450|3.400800|3.436562|5.417584|5.457271|0.183502|5.565366|4.064625|3.550312|5.231129|6.183801|6.617198|9.046755|10.963556|7.489569|7.476945|11.029123|388.023441| |3.819195|3.579523|4.004986|5.236047|6.100174|4.818978|10.535322|12.444409|0.250093|7.445999|5.414375|5.478919|7.437487|7.303106|5.865363|7.872848|5.671085|4.862418|4.054757|3.966045|33.651615|36.858105| |3.327695|3.301303|3.891604|5.105531|5.215450|3.986421|8.651240|7.488434|0.156040|6.016275|5.040696|5.113255|7.280547|7.159998|4.956135|7.286544|4.492822|4.137737|3.429326|3.224412|25.877862|13.697386|36.858105| |2.890874|2.952472|3.456280|4.178041|4.014031|3.270585|6.016512|4.985669|0.116817|4.283579|3.724474|3.753019|5.704639|5.647592|3.891847|6.039765|3.767166|3.746556|3.231184|2.966223|22.272460|7.883206|13.809277|36.858105| |2.782495|2.818905|3.173260|3.635206|3.561324|3.073957|5.120794|4.388176|0.110826|3.717686|3.154602|3.160982|4.861022|4.836707|3.538172|5.479634|3.704387|3.851756|3.500293|3.190992|22.745470|6.777105|7.931136|13.747858|36.858105| |3.053071|2.988273|3.237496|3.687926|3.814802|3.414160|5.453040|4.987142|0.133724|4.003415|3.245745|3.246386|4.910761|4.885895|3.840182|5.729842|4.304609|4.439149|4.193836|3.918517|27.575712|7.903643|6.943040|8.012068|13.759855|36.858105| |3.610666|3.378870|3.617306|4.317599|4.841203|4.289556|7.225526|7.504760|0.205850|5.287634|4.007246|4.022578|5.829764|5.762960|4.815316|6.717943|5.439700|5.068329|4.603012|4.539118|35.264435|13.794647|8.029435|6.918114|7.897187|13.719357|36.858105| |2.747029|2.674447|2.789375|3.025163|3.132713|2.965461|4.347830|3.848133|0.109516|3.231868|2.678895|2.668659|4.138152|4.138212|3.217131|4.932939|3.763623|4.044719|4.221860|4.000612|25.878418|5.139666|4.537591|5.094541|7.637876|13.070554|7.874950|53.358707| |2.951012|2.828456|2.855421|3.023384|3.174983|3.130119|4.272603|3.725497|0.111219|3.069430|2.564440|2.598994|4.058448|3.956979|3.014876|4.602232|3.547710|3.674930|3.979889|4.045551|26.295689|4.646574|3.927842|4.135720|5.485580|8.388398|6.962638|21.693259|73.516695| |2.345802|2.303879|2.408587|2.590802|2.651967|2.509426|3.719683|3.229807|0.090443|2.855745|2.408364|2.359680|3.705283|3.800001|2.925158|4.624695|3.409701|3.842276|4.082507|3.695493|22.930924|4.142219|3.892944|4.529849|6.636628|8.348986|5.584075|21.711629|16.040916|73.516695| |2.310255|2.387311|2.655207|2.888078|2.756279|2.456905|3.850052|3.133640|0.081461|2.796516|2.478742|2.484519|3.964102|3.945274|2.732338|4.423455|2.861361|3.060004|2.897810|2.632040|18.091151|4.187791|4.787961|7.105881|10.946495|6.891702|4.709739|8.218303|8.076253|11.445018|448.794386| |4.970685|7.469170|12.300111|7.440553|4.957817|4.387868|5.173832|3.177855|0.084169|2.640300|2.683737|3.322269|6.027197|4.231639|2.241293|3.579797|2.131218|1.971291|1.854120|1.892109|14.895540|3.304789|3.403606|3.213918|2.960196|2.897397|3.055756|3.457050|4.555529|3.993713|20.937960|36.858105| |4.578494|6.864379|8.095303|5.262004|3.992760|3.819734|4.284436|2.715053|0.073649|2.296136|2.321774|2.800557|5.103580|3.713123|1.988795|3.201525|1.917000|1.786379|1.704329|1.749306|13.615119|2.798476|2.828684|2.719773|2.582555|2.561137|2.668775|3.157355|4.223503|3.682170|18.796863|15.438760|73.516695| |3.996610|5.272003|8.088200|6.816469|4.556261|3.812145|5.096551|3.153535|0.081113|2.671976|2.740029|3.349258|6.072655|4.352020|2.273769|3.662273|2.136260|1.991905|1.851636|1.860568|14.559203|3.368612|3.667525|3.530380|3.143261|2.952768|3.051181|3.457965|4.441006|4.041818|22.441422|15.475094|15.183481|73.516695| |17.669321|8.894908|5.622557|4.959937|5.646702|8.926228|5.681614|3.661794|0.113011|2.951219|2.875642|3.501752|6.078100|4.436960|2.511444|3.891044|2.488817|2.199514|2.144243|2.353265|19.534254|3.288078|2.863060|2.536448|2.488465|2.753396|3.208531|3.479119|4.960949|3.917104|16.917789|4.060496|7.045624|5.923564|0.500000| |8.860438|17.748673|9.008657|5.682777|4.957275|5.631862|4.917402|3.098826|0.088465|2.539218|2.526665|3.096809|5.553518|3.966438|2.175873|3.438276|2.126788|1.939271|1.872696|1.979366|15.763125|3.026987|2.838262|2.616616|2.539612|2.673262|2.932144|3.343225|4.646710|3.812039|17.806319|7.051768|13.983993|8.663076|0.212714|0.500000| |4.967551|5.679439|8.982068|17.764758|8.890921|5.640809|9.644606|5.139327|0.122245|4.058131|4.224115|5.776366|9.866780|6.266692|3.182467|4.943885|2.865616|2.566363|2.303840|2.319629|19.025409|5.297657|5.795958|4.734936|3.879435|3.726785|4.214337|4.070020|5.156563|4.622655|24.753156|6.991373|8.611603|13.765401|0.107707|0.125268|0.500000| |8.882921|5.633880|4.923207|5.646430|8.918430|17.692554|9.832548|6.148309|0.207795|4.607916|4.375831|5.539413|8.720080|6.307605|3.637999|5.364160|3.496670|2.888729|2.718358|3.031506|27.826650|4.605897|3.696387|3.032026|2.887002|3.265646|4.171661|3.932247|5.460665|4.371078|18.586263|3.515938|5.604863|5.597256|0.214500|0.123601|0.124040|0.500000| |2.168888|2.030699|2.134568|2.459901|2.720893|2.508045|4.404292|4.199496|0.110862|4.801349|3.693094|3.048554|4.575178|5.984619|6.731722|11.516181|8.970253|17.753771|8.569441|5.727730|37.845454|4.553102|4.185461|3.906162|3.942606|4.268455|4.584098|5.202275|5.980618|6.690270|25.649721|1.918971|3.083760|3.493219|0.056413|0.051100|0.069692|0.072409|0.500000| |2.031398|1.887499|1.920832|2.124674|2.337944|2.272922|3.538774|3.245861|0.093893|3.310542|2.674123|2.383050|3.686364|4.342486|4.016170|6.606119|5.706630|8.580424|17.725929|8.914075|37.750551|3.494045|3.078225|3.014721|3.336662|3.905008|4.004096|5.619336|6.828983|7.525473|23.199939|1.734598|2.853374|3.090355|0.054281|0.048344|0.058500|0.066322|0.200795|0.500000| |2.327293|2.083590|2.044202|2.230891|2.539121|2.607699|3.751035|3.424656|0.108375|3.331608|2.697393|2.479377|3.843466|4.308235|3.799041|5.935103|5.386297|5.682762|8.761365|17.778892|55.211118|3.397876|2.813732|2.635267|2.866833|3.502496|3.931072|5.095981|7.011453|6.211764|19.552138|1.799600|2.991249|3.122250|0.063779|0.053322|0.059325|0.079122|0.122388|0.203588|0.500000| |3.237884|3.235666|3.889178|5.260955|5.282860|3.902857|9.266353|6.975838|0.141130|6.266684|5.864575|6.018989|8.550440|8.342089|4.908801|7.479216|4.109798|3.708319|3.051427|2.889376|23.631136|8.933619|17.747089|8.977763|5.656496|4.990700|5.690978|4.918806|5.737951|5.696390|31.846037|3.429671|5.012142|6.719640|0.077067|0.077140|0.176774|0.100208|0.105614|0.076325|0.070482|0.500000| |2.610692|2.717282|3.213973|3.799816|3.527754|2.894550|5.207002|4.073403|0.096581|3.692322|3.382967|3.415881|5.367813|5.306908|3.394330|5.481490|3.216425|3.228756|2.807995|2.573571|19.171712|5.625054|8.929479|17.757669|8.967779|5.688629|4.979260|5.622224|6.118808|6.881140|55.012805|3.117918|4.701934|6.292302|0.063999|0.067858|0.123388|0.074365|0.095422|0.074016|0.064267|0.216252|0.500000| |3.737842|3.361630|3.428716|3.957601|4.619169|4.434751|6.699773|6.933475|0.226571|4.968494|3.760761|3.769417|5.521064|5.457638|4.649606|6.458549|5.648233|5.128980|5.014152|5.367239|42.060634|8.920382|5.677344|4.980809|5.655291|8.987869|17.778721|10.078560|13.759761|9.332397|31.323933|2.858034|4.535445|4.943218|0.094709|0.081530|0.103170|0.125072|0.121503|0.118268|0.130549|0.124524|0.108065|0.500000| 2326.834268 -12863.140791 4789.677761 -242.389230 -5989.017991 3659.703436 -2329.314555 2.001066 40A43FFFFFFFFFF8 45618F94ED05C814 44E24654372D8FB1 41DBE845FFFFFFFC 37EA22391F5F0C00 43B0BFC459979A90