Version2.2 2021-02-21T01:04:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)OCc3ccc(S(N)(=O)=O)cc3 166729 CHEMBL101196 RHF 6-31G(d) (6D,7F) Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)OCc3ccc(S(N)(=O)=O)cc3 C01[X(C22H23N2O4S1)] 150 C1 485 O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCc1ccc(cc1)S(=O)(=O)N O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCc1ccc(cc1)S(=O)(=O)N Cc1cc(cc(C)[n+]1CC(=O)OCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3 InChIKey=NUCZENDOFFEBPP-UHFFFAOYSA-N InChI=1S/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/q+1 InChI=1/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/q+1/f/h23H2 Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)OCc3ccc(S(N)(=O)=O)cc3 C01[X(C22H23N2O4S1)] 150 C01 485 O=C(C[n+]1c(C)cc(cc1C)c1ccccc1)OCc1ccc(cc1)S(=O)(=O)N O=C(CN1[C]([CH][C]([CH][C]1C)[C]1[CH][CH][CH][CH][CH]1)C)OC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N C[C]1[CH][C]([CH][C](C)N1CC(=O)OC[C]2[CH][CH][C]([CH][CH]2)[S](N)(=O)=O)[C]3[CH][CH][CH][CH][CH]3 InChIKey=MRAHELWCBAWBQW-UHFFFAOYSA-N InChI=1S/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27) InChI=1/C22H23N2O4S/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27/h3-13H,14-15H2,1-2H3,(H2,23,26,27)/f/h23H2 2667.5787074567 -1652.1265527 1-A 26456.7686 108 377 485 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.27424 -20.73728 -20.68795 -20.61726 -20.61724 -15.81828 -15.66211 -11.51876 -11.46968 -11.46964 -11.43852 -11.43072 -11.40627 -11.38615 -11.38610 -11.37888 -11.37859 -11.36596 -11.35301 -11.35276 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1450.49 1525.04 1532.69 1537.30 1540.51 1567.35 1588.09 1590.42 1600.71 1603.41 1603.98 1608.05 1629.28 1650.81 1675.29 1690.16 1692.47 1708.28 1715.23 1721.26 1740.39 1751.80 1764.85 1808.01 1828.85 1876.59 1883.25 1886.13 1887.48 1920.25 1933.56 1938.44 1986.15 1997.42 2007.58 2076.82 2104.79 2106.39 2124.71 2143.41 2210.81 2254.11 2258.07 2261.16 2271.61 2278.99 2301.82 2336.54 2345.38 2351.95 2353.70 2372.10 2389.89 2395.26 2417.71 2421.93 2511.24 2543.72 2555.44 2561.23 2585.68 2611.44 2616.18 2907.67 4645.70 4646.52 4727.20 4745.13 4746.55 4800.14 4802.41 4805.79 4810.79 4849.07 4849.60 4853.80 4857.90 4871.23 4872.28 4887.02 4900.34 4915.75 4916.30 4933.60 4934.18 5407.98 5572.90 0.450610 0.475975 0.476920 0.388495 -1651.675943 -1651.650577 -1651.649633 -1651.738058 2.965789D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE Cc2cc(c1ccccc1)cc(C)[n+]2CC(=O)OCc3ccc(S(N)(=O)=O)cc3 166729 CHEMBL101196 RHF 6-31G(d) (6D,10F) C1 411.137854 |X|Y|Z| 33.606346 25.073676 157.157768 50.971222 22 6 7 8 20 1 1 |36.858105| |12.650345|36.858105| |7.643064|13.910734|36.858105| |5.029174|7.903467|13.648154|36.858105| |3.811469|5.056590|7.597541|12.900228|36.858105| |3.100215|3.933146|5.159740|7.644221|13.661808|36.858105| |2.602740|3.123950|3.923672|5.064421|7.909683|13.781351|36.858105| |2.527204|2.946414|3.715835|4.475543|6.853137|7.944020|13.740847|36.858105| |2.865076|3.333143|4.366769|5.065055|7.909027|6.869081|7.929366|13.741052|36.858105| |3.579206|4.381334|6.329919|7.646997|13.661820|7.918695|6.869947|7.944720|13.781324|36.858105| |4.489983|6.959330|8.013378|13.651759|7.595906|6.329002|4.365838|3.714722|3.922144|5.157717|36.858105| |5.093893|8.061674|6.959059|7.903534|5.055824|4.379193|3.331888|2.945761|3.123661|3.933260|13.908275|36.858105| |3.840889|5.093308|4.489564|5.029286|3.810908|3.582405|2.866323|2.526430|2.600373|3.096855|7.642976|12.651144|36.858105| |7.674218|14.020329|8.068833|6.874514|4.484696|3.734017|2.952611|2.710783|2.955989|3.740884|8.068889|14.022947|7.674874|53.358707| |6.717477|7.799225|5.144276|4.494489|3.333192|2.915781|2.412712|2.242498|2.413266|2.916794|5.144271|7.799904|6.717097|17.665742|36.858105| |5.553139|5.855665|4.282526|3.826193|2.972987|2.701055|2.263149|2.084478|2.199154|2.595025|4.291491|5.875255|5.567963|10.493409|12.512752|36.858105| |5.225844|5.732165|4.449239|4.038730|3.155258|2.914940|2.421731|2.199296|2.293984|2.701243|4.476650|5.785269|5.282609|9.472205|7.972055|16.066503|73.516695| |4.452851|4.352270|3.371090|3.054699|2.479830|2.283454|1.961558|1.826962|1.920686|2.220222|3.370292|4.349328|4.435918|7.196987|8.224523|14.604529|15.205378|73.516695| |3.574272|3.455387|2.837332|2.616009|2.196654|2.067217|1.803666|1.678564|1.743720|1.979053|2.839264|3.457600|3.569425|5.369131|5.166192|8.067977|12.464112|23.409231|36.858105| |2.995081|2.847466|2.391033|2.219523|1.903116|1.796152|1.591962|1.496802|1.555457|1.744650|2.388933|2.843350|2.979820|4.334881|4.085338|5.284656|8.112242|14.236449|12.674932|36.858105| |2.572029|2.519951|2.159615|2.051630|1.777761|1.696350|1.511789|1.417844|1.463041|1.628466|2.240339|2.649619|2.887095|3.890337|3.578845|4.331453|6.765480|10.595389|7.598646|13.721910|36.858105| |2.250289|2.184348|1.901075|1.809321|1.590547|1.519694|1.369337|1.294266|1.336089|1.474702|1.954081|2.265131|2.447156|3.304451|2.955715|3.368101|5.342703|7.701625|5.036958|7.917392|13.770943|36.858105| |2.215598|2.097798|1.828335|1.718727|1.518712|1.442350|1.306505|1.245071|1.292105|1.423233|1.824660|2.092133|2.200040|3.099196|2.747229|3.082382|4.910691|6.940231|4.466408|6.895974|7.979566|13.753366|36.858105| |1.874384|1.779996|1.580052|1.495443|1.340823|1.278326|1.170206|1.122130|1.162805|1.268805|1.576529|1.774936|1.861266|2.594993|2.231386|2.412697|3.912797|5.138039|3.154463|4.199196|4.737357|6.964865|10.737163|388.023441| |1.702706|1.623868|1.458652|1.387419|1.255038|1.205928|1.109883|1.063182|1.095568|1.187800|1.456686|1.621054|1.694763|2.348659|1.979849|2.169836|3.611058|4.517266|2.856469|3.655235|4.049933|5.444934|7.042178|82.417132|53.358707| |1.878110|1.755272|1.559059|1.462679|1.314660|1.245706|1.143579|1.103996|1.150245|1.254495|1.525100|1.707489|1.761403|2.521746|2.156450|2.294398|3.715788|4.823573|2.888825|3.707949|3.855474|4.986469|7.369582|94.800550|10.460856|73.516695| |1.774906|1.713009|1.528461|1.461995|1.313753|1.257388|1.152258|1.102990|1.139643|1.241018|1.554482|1.749645|1.863621|2.522750|2.159301|2.295712|3.715624|4.828045|2.888853|3.707927|4.439407|6.510377|7.369310|94.801883|10.462658|13.542910|73.516695| |2.464578|2.271441|1.959229|1.810975|1.592395|1.500122|1.355510|1.296015|1.352875|1.496942|1.899036|2.179411|2.235806|3.303417|2.950035|3.365152|5.343850|7.687489|5.036775|7.917335|6.864079|7.896410|13.755688|49.530521|7.404897|11.579224|8.867218|36.858105| |2.905177|2.655736|2.245624|2.054104|1.780385|1.669447|1.493379|1.420165|1.485079|1.658445|2.158965|2.515977|2.557883|3.888863|3.569068|4.325559|6.768223|10.560045|7.598924|13.724197|7.939711|6.864107|7.979557|33.687084|5.509542|7.893591|6.855069|13.768452|36.858105| |17.567485|8.836649|5.981462|4.315681|3.378608|2.778932|2.374196|2.331141|2.648086|3.252082|3.998308|4.603936|3.645355|9.106329|6.584772|5.074264|7.947387|7.745764|3.435771|2.990711|2.587318|2.294635|2.279075|13.789413|2.365388|3.487016|3.270458|2.536163|2.947469|0.500000| |17.590618|8.852599|5.899632|4.298934|3.353677|2.844772|2.409349|2.312396|2.557451|3.101699|4.027686|4.688275|3.724514|9.315290|6.909901|6.653788|11.259129|9.396340|4.258685|3.445997|2.858479|2.461085|2.431002|14.348502|2.500590|3.584156|3.355689|2.756624|3.350986|0.300071|0.500000| |17.648002|8.981262|7.460271|4.826390|3.876531|3.116500|2.661446|2.639087|3.048515|3.803394|4.043675|4.251222|3.272958|7.725125|4.887938|4.325806|7.613003|6.432724|3.067789|2.624990|2.276571|2.022378|2.009024|12.279816|2.157584|3.095685|2.902366|2.232813|2.588396|0.302742|0.302752|0.500000| |7.165391|9.064985|17.790317|8.880435|6.979373|4.787147|3.859136|3.837870|4.712081|6.841540|5.670790|5.003609|3.585747|7.809623|4.193125|3.655288|6.776797|5.316074|2.583926|2.211606|1.991698|1.773186|1.725278|10.695949|1.899472|2.658767|2.574427|1.859556|2.115860|0.157113|0.153851|0.233822|0.500000| |3.032520|3.879840|4.803864|7.035826|8.869084|17.726707|8.960454|5.657361|4.951008|5.629313|6.881443|4.746530|3.994490|5.262647|3.036243|2.866280|5.589417|4.276647|2.188107|1.884239|1.787384|1.589690|1.496003|9.380952|1.697098|2.269901|2.311462|1.549140|1.730664|0.075285|0.078972|0.082763|0.118939|0.500000| |2.319834|2.738948|3.301012|4.122347|5.635965|8.940496|17.735586|8.908349|5.641929|4.951916|3.789014|2.996690|2.673047|3.601499|2.213144|2.109933|4.029038|3.282850|1.718139|1.522563|1.455207|1.320994|1.257122|8.032392|1.465291|1.956144|1.981717|1.298186|1.425077|0.059115|0.060626|0.065418|0.089578|0.216679|0.500000| |2.225547|2.531810|3.084134|3.573541|4.942751|5.651481|8.917463|17.731154|8.917557|5.651742|3.083298|2.531275|2.224860|3.200396|1.990727|1.867348|3.491633|2.946822|1.536825|1.382036|1.314401|1.207071|1.163862|7.506021|1.366151|1.848073|1.846312|1.208725|1.316555|0.057584|0.057138|0.064623|0.088911|0.124455|0.214869|0.500000| |2.670852|2.998026|3.789626|4.122990|5.635581|4.951444|5.641851|8.908193|17.735442|8.939939|3.299739|2.738854|2.317117|3.607434|2.213919|2.019428|3.710581|3.176505|1.628340|1.466726|1.380180|1.269132|1.234441|7.948281|1.433934|1.974804|1.946073|1.293817|1.411956|0.069638|0.066255|0.079882|0.116298|0.107515|0.124062|0.214864|0.500000| |3.985719|4.750800|6.882099|7.040226|8.869321|5.629261|4.951295|5.657463|8.960159|17.725186|4.801804|3.880697|3.027345|5.281699|3.038421|2.650208|4.818088|4.048422|2.010488|1.781032|1.653105|1.501327|1.458083|9.247350|1.648743|2.299329|2.255292|1.541703|1.707218|0.101958|0.092876|0.120587|0.224572|0.123619|0.107520|0.124454|0.216660|0.500000| |3.585549|5.003150|5.669530|8.879727|6.975314|6.855643|4.715027|3.835207|3.852908|4.777419|17.790494|9.065376|7.166231|7.810673|4.193229|3.654156|6.793723|5.303713|2.579194|2.204569|2.105593|1.850372|1.718337|10.652253|1.893653|2.564505|2.645564|1.768019|1.987213|0.091052|0.091609|0.091749|0.124038|0.225971|0.116444|0.088856|0.089419|0.118629|0.500000| |3.720801|4.678301|4.019763|4.293889|3.350298|3.207665|2.615838|2.310466|2.359757|2.765472|5.900118|8.857000|17.591746|9.300128|6.902323|6.671046|11.421963|9.341139|4.248782|3.422306|3.321258|2.731321|2.410570|14.233292|2.487177|3.327891|3.551670|2.442908|2.840019|0.097100|0.104923|0.087768|0.091579|0.100062|0.068690|0.057094|0.058848|0.075176|0.153439|0.500000| |3.649521|4.614003|4.006777|4.322159|3.381983|3.137676|2.584674|2.332185|2.425379|2.861409|5.982141|8.835740|17.567920|9.125242|6.591796|5.086792|8.014622|7.714057|3.429807|2.973280|2.931069|2.518131|2.260231|13.675155|2.352355|3.238792|3.457602|2.275140|2.567667|0.100549|0.097253|0.086150|0.091104|0.094132|0.066997|0.057604|0.060950|0.079210|0.157652|0.300009|0.500000| |3.272654|4.250043|4.042424|4.825694|3.875219|3.827875|3.060464|2.637691|2.651130|3.100941|7.460013|8.981258|17.648142|7.724602|4.887446|4.334143|7.683925|6.410362|3.063181|2.611067|2.569270|2.214256|1.993554|12.182843|2.145932|2.878611|3.067193|2.009260|2.264683|0.086059|0.087837|0.080224|0.091751|0.122502|0.080406|0.064590|0.065078|0.082106|0.233698|0.302722|0.302782|0.500000| |7.780567|7.359810|4.843195|4.031131|3.084330|2.664618|2.248101|2.133242|2.327901|2.800816|4.303886|5.799581|4.993784|12.365579|17.703490|8.912863|10.973729|13.204572|4.821219|4.035972|3.467218|2.939145|2.813678|16.327950|2.740760|4.019925|3.911263|3.085939|3.714397|0.244658|0.218731|0.150521|0.114960|0.075390|0.057121|0.052926|0.060212|0.083001|0.099087|0.138659|0.142762|0.108608|0.500000| |4.996703|5.805195|4.306903|4.031281|3.084309|2.754605|2.300896|2.133123|2.273032|2.706208|4.839058|7.348447|7.769471|12.367001|17.699139|8.916763|11.014038|13.138145|4.811904|4.020217|3.715611|3.082501|2.801821|16.265747|2.733951|3.887873|4.011637|2.918831|3.440294|0.142756|0.138781|0.108658|0.099066|0.080253|0.059142|0.052923|0.058077|0.077647|0.115003|0.218203|0.244689|0.150391|0.307305|0.500000| |3.240396|3.275203|2.757172|2.613255|2.207515|2.112879|1.840488|1.693985|1.739750|1.964852|2.891142|3.503702|3.751123|5.179625|4.739697|7.251330|12.584432|16.479425|17.651205|8.835236|7.116473|4.713288|3.981132|20.734231|3.684049|4.662554|4.867920|4.202724|5.654173|0.085310|0.104340|0.078304|0.069263|0.063007|0.049071|0.043106|0.044879|0.054766|0.074109|0.129016|0.097934|0.090723|0.116921|0.126574|0.500000| |3.752798|3.504999|2.894119|2.620458|2.213428|2.076573|1.817375|1.698020|1.768320|2.005435|2.768641|3.288404|3.248203|5.189714|4.739314|7.261253|12.622383|16.477359|17.652450|8.835781|5.648467|4.200655|3.981389|20.735481|3.681550|4.870939|4.662599|4.716817|7.128660|0.097875|0.129147|0.090815|0.074384|0.060713|0.048003|0.043203|0.045951|0.056699|0.069368|0.104621|0.085381|0.078498|0.126438|0.116727|0.301603|0.500000| |2.520131|2.540819|2.192250|2.117569|1.832609|1.763523|1.565988|1.456955|1.493902|1.662419|2.353775|2.800161|3.155986|4.004309|3.645074|4.418878|7.004197|10.299324|7.032129|8.899681|17.712550|8.948676|5.667792|27.851379|4.728305|5.750945|6.912151|4.946999|5.642888|0.069770|0.076944|0.061879|0.055638|0.052088|0.042026|0.037473|0.038955|0.046540|0.062037|0.103298|0.088700|0.078359|0.094622|0.107754|0.213494|0.143327|0.500000| |2.044448|2.011788|1.772428|1.706687|1.511783|1.453674|1.315666|1.242690|1.277438|1.402555|1.851880|2.129384|2.332235|3.049621|2.676026|2.974991|4.778791|6.521554|4.100779|5.633717|8.901035|17.758246|8.920606|47.326206|7.324110|8.177519|13.289893|5.634192|4.950757|0.057927|0.061231|0.051357|0.045918|0.042300|0.035395|0.032288|0.033730|0.039532|0.049218|0.071864|0.067111|0.059374|0.073285|0.078724|0.111624|0.096697|0.215141|0.500000| |1.645059|1.557862|1.404840|1.331815|1.209682|1.160977|1.072125|1.030814|1.063667|1.150469|1.388151|1.535222|1.589670|2.230901|1.865694|2.033741|3.402627|4.185000|2.626086|3.275701|3.472060|4.384317|5.672965|60.952306|25.905003|13.630510|10.527539|4.939669|3.727308|0.046673|0.049260|0.042827|0.037551|0.033228|0.028875|0.027081|0.028493|0.032648|0.036788|0.047324|0.044927|0.041155|0.053047|0.052178|0.068716|0.070431|0.083532|0.117754|0.500000| |1.596553|1.537501|1.389443|1.331232|1.209009|1.167052|1.076704|1.030116|1.057889|1.143311|1.402485|1.555013|1.637536|2.230905|1.866509|2.033773|3.401532|4.185619|2.625025|3.274124|3.726971|4.940099|5.669772|60.955917|25.904933|10.531248|13.634231|4.380017|3.469195|0.045176|0.047551|0.041356|0.036881|0.033574|0.029094|0.027062|0.028252|0.032294|0.037422|0.048994|0.046441|0.042590|0.052339|0.052965|0.070436|0.068633|0.092062|0.146231|0.317066|0.500000| |2.349083|2.135751|1.857817|1.709150|1.514596|1.423773|1.294209|1.245432|1.303665|1.436827|1.771101|2.007416|2.031741|3.048202|2.668604|2.971426|4.780281|6.506458|4.100651|5.633744|4.950752|5.634154|8.921556|47.328895|7.313319|13.303073|8.180749|17.758391|8.900052|0.067552|0.072545|0.059912|0.049495|0.040592|0.034407|0.032361|0.034810|0.041261|0.045809|0.060816|0.057423|0.051044|0.078669|0.072714|0.096757|0.111731|0.107481|0.124166|0.146106|0.117613|0.500000| |3.172990|2.806120|2.360779|2.122369|1.837695|1.710869|1.530156|1.461423|1.536441|1.720502|2.194090|2.538557|2.508835|4.001330|3.626632|4.407553|7.009298|10.241164|7.032008|8.900315|5.642774|4.947025|5.667931|27.851328|4.725206|6.913942|5.751986|8.948031|17.712696|0.088939|0.104216|0.078944|0.062397|0.048990|0.040398|0.037587|0.040650|0.049442|0.055586|0.076572|0.069264|0.061647|0.107197|0.093688|0.143541|0.214217|0.123984|0.107481|0.092052|0.083460|0.215126|0.500000| 1649.992055 -9188.928679 3413.040639 -193.809499 -4319.705484 2667.578899 -1652.126585 2.001294 3C43EC27D800000F 44553D1612AC78D0 43D90E42268BC39D 41D201B7FFFFFFFB 33B1AD23191AED55 43772E9009B3EE78