Version2.4 2021-05-19T23:35:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1C2=CCN(CC2)C(=O)N)OS(=O)(=O)c3ccc(cc3)C(=O)[O-] C13455390 RHF 6-31G(d) (6D,7F) c1cc(ccc1C2=CCN(CC2)C(=O)N)OS(=O)(=O)c3ccc(cc3)C(=O)[O-] C01[X(C19H17N2O6S1)] 129 C1 458 NC(=O)N1CCC(=CC1)c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C(=O)[O-] NC(=O)N1CCC(=CC1)c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C(=O)[O-] NC(=O)N1CCC(=CC1)c2ccc(O[S](=O)(=O)c3ccc(cc3)C([O-])=O)cc2 InChIKey=WHMYPFJBOOTSTC-UHFFFAOYSA-M InChI=1S/C19H18N2O6S/c20-19(24)21-11-9-14(10-12-21)13-1-5-16(6-2-13)27-28(25,26)17-7-3-15(4-8-17)18(22)23/h1-9H,10-12H2,(H2,20,24)(H,22,23)/p-1 InChI=1/C19H18N2O6S/c20-19(24)21-11-9-14(10-12-21)13-1-5-16(6-2-13)27-28(25,26)17-7-3-15(4-8-17)18(22)23/h1-9H,10-12H2,(H2,20,24)(H,22,23)/p-1/fC19H17N2O6S/h20H2/q-1 c1cc(ccc1C2=CCN(CC2)C(=O)N)OS(=O)(=O)c3ccc(cc3)C(=O)[O-] C01[X(C19H17N2O6S1)] 129 C01 458 NC(=O)N1CCC(=CC1)c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C(=O)[O-] NC(=O)N1CCC(=CC1)[C]1[CH][CH][C]([CH][CH]1)OS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O NC(=O)N1CCC(=CC1)[C]2[CH][CH][C]([CH][CH]2)O[S](=O)(=O)[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O InChIKey=ZKYSWKYQVKRLIL-UHFFFAOYSA-N InChI=1S/C19H17N2O6S/c20-19(24)21-11-9-14(10-12-21)13-1-5-16(6-2-13)27-28(25,26)17-7-3-15(4-8-17)18(22)23/h1-9H,10-12H2,(H2,20,24) InChI=1/C19H17N2O6S/c20-19(24)21-11-9-14(10-12-21)13-1-5-16(6-2-13)27-28(25,26)17-7-3-15(4-8-17)18(22)23/h1-9H,10-12H2,(H2,20,24)/f/h20H2 2655.2737368257 -1684.9815872 1-A 17307.2094 105 353 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.13847 -20.54633 -20.47539 -20.47249 -20.45765 -20.31935 -20.31925 -15.53287 -15.52841 -11.32051 -11.23473 -11.22532 -11.20570 -11.18928 -11.18449 -11.17838 -11.17759 -11.17624 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5.3048 5.0840 4.7326 8.6464 11.7348 4.1879 5.7102 2.5863 7.6450 3.3496 5.8629 1.6297 2.6128 3.0408 3.0990 5.9727 5.8961 3.7485 4.9869 4.1931 6.3593 3.3429 3.9744 1.2592 4.4108 5.1469 4.8586 7.6012 7.1007 7.0551 5.0462 4.4004 5.2865 5.2143 3.8940 5.3284 2.4443 2.6469 7.3917 9.3339 1.4176 1.3069 3.8032 1.2867 1.8972 1.8467 3.7788 2.1577 2.6921 1.4574 1.3964 3.0507 1.3601 2.5960 1.3354 1.8246 2.0590 2.0193 3.8985 1.5834 1.8467 2.2636 3.2908 1.6607 3.0725 2.4936 1.6703 1.2890 6.3512 1.2945 4.1121 1.7890 2.6969 1.4072 1.3199 1.3207 1.7512 1.4576 15.0408 12.6664 1.3775 1.9177 2.7678 2.7033 1.5922 3.4645 1.0961 2.2016 1.0914 1.1049 2.5218 6.9763 6.5041 5.2273 1.2533 5.4770 7.1612 6.3650 12.4491 1.0747 1.0764 1.0631 1.1012 1.0881 1.0916 1.0920 1.0905 1.0904 1.0909 1.0904 1.0960 1.0953 1.0932 1.0943 1.0486 1.1015 0.0007 0.0012 0.0024 0.0044 0.0091 0.0074 0.0176 0.0221 0.0346 0.0388 0.0370 0.1391 0.0724 0.1029 0.1367 0.1594 0.3279 0.4781 0.1876 0.3482 0.1657 0.5568 0.2678 0.5764 0.1872 0.3118 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2343.89 2376.30 2381.25 2394.63 2430.92 2523.94 2549.64 2565.04 2603.80 2612.31 2728.24 2781.35 2786.16 4506.17 4582.51 4609.42 4669.25 4675.55 4832.57 4838.29 4852.50 4868.75 4872.18 4890.60 4905.58 4912.58 4920.40 4922.65 5510.58 5671.95 0.367892 0.390935 0.391879 0.310647 -1684.613695 -1684.590652 -1684.589708 -1684.670940 2.724535D-04 MUNgauss RevisionA2.1 retrievium 19-May-2021 DUDE c1cc(ccc1C2=CCN(CC2)C(=O)N)OS(=O)(=O)c3ccc(cc3)C(=O)[O-] C13455390 RHF 6-31G(d) (6D,10F) C1 401.080733 |X|Y|Z| 115.004077 58.917450 24.692226 55.102649 20 6 7 8 16 17 1 1 1 |36.858105| |13.774316|36.858105| |7.989621|13.787046|36.858105| |6.886358|7.925275|13.799199|36.858105| |7.971453|6.881646|7.987121|13.768164|36.858105| |13.669139|7.874261|6.855021|7.880268|13.688594|36.858105| |7.598297|5.034560|4.462201|5.032157|7.589364|12.781724|36.858105| |5.262702|3.970373|3.748414|4.369587|6.312857|7.751977|14.393964|36.858105| |3.858510|3.072622|2.898784|3.255983|4.240287|4.907830|7.586820|12.663510|36.858105| |3.699660|2.926598|2.682765|2.906113|3.658961|4.406653|6.723428|7.751389|13.134441|53.358707| |4.185300|3.233629|2.912737|3.125700|3.959374|4.949626|7.623251|6.865318|7.700004|17.845201|36.858105| |6.211923|4.316021|3.679542|3.866488|5.059397|7.369748|12.578486|7.755432|6.476691|10.596569|12.514428|36.858105| |3.001069|2.466361|2.269155|2.412761|2.906716|3.384691|4.592034|5.112596|7.702047|19.054018|7.849239|5.324534|36.858105| |2.775646|2.310701|2.109646|2.204872|2.598510|3.022648|3.915853|4.057639|5.308880|11.467926|6.921152|4.821731|15.796555|73.516695| |2.648595|2.231448|2.087543|2.229837|2.646319|2.979535|3.854733|4.534806|6.892644|11.153829|5.202443|4.059815|13.830725|15.098019|53.358707| |5.220129|7.960666|13.796253|8.010767|5.232303|4.580397|3.372033|2.958721|2.400780|3.057235|2.413735|2.923058|1.949024|3.258177|2.469803|73.516695| |4.109154|5.637603|7.297119|5.443304|4.032527|3.655508|2.860551|2.607451|2.167383|2.745362|2.110513|2.497745|1.781614|2.978170|2.296671|21.001094|388.023441| |3.280471|4.262215|5.168077|4.173362|3.239421|2.963572|2.409568|2.212611|1.885203|2.418510|1.866550|2.165285|1.589339|2.682483|2.052259|14.249423|95.218275|73.516695| |4.417951|6.054347|6.453472|4.733518|3.821787|3.719627|2.944666|2.666859|2.225049|2.838184|2.167245|2.595574|1.850212|3.098061|2.385158|13.812935|94.910734|13.705816|73.516695| |3.657127|4.496422|5.946921|5.550762|4.158019|3.547547|2.838521|2.699598|2.239084|2.758700|2.073590|2.402457|1.787914|2.949526|2.340903|12.818076|77.471523|12.921440|12.978035|36.858105| |3.080017|3.640809|4.762912|4.838395|3.704536|3.089596|2.543263|2.453202|2.069355|2.551730|1.920010|2.177227|1.663078|2.750124|2.185667|10.244126|49.931552|11.195179|8.751928|13.683019|36.858105| |2.743554|3.081460|3.852122|4.182527|3.430880|2.848672|2.422502|2.407223|2.055740|2.501938|1.854181|2.062591|1.637899|2.692365|2.178358|7.516850|33.925727|7.715509|6.779992|7.976302|13.802116|36.858105| |2.768051|3.015419|3.639780|4.020911|3.479197|2.921321|2.527064|2.574276|2.199846|2.632163|1.914550|2.120159|1.723958|2.807864|2.318781|6.654911|29.986329|6.488370|6.515620|6.874759|7.892435|13.667312|36.858105| |3.159973|3.449221|4.092247|4.392630|3.833657|3.290502|2.808019|2.852796|2.399056|2.853796|2.062360|2.321800|1.859863|3.015226|2.500239|7.239915|33.868810|6.804632|7.820743|7.977887|6.857434|7.942111|13.709813|36.858105| |3.720748|4.309865|5.254786|5.183473|4.238496|3.690028|3.009130|2.938142|2.426245|2.934229|2.157957|2.494440|1.900488|3.102231|2.516025|9.582353|49.821170|8.836750|11.486874|13.720937|7.866251|6.856274|7.893208|13.767255|36.858105| |2.359847|2.485257|2.886789|3.223502|2.958983|2.531982|2.280648|2.383679|2.094757|2.493726|1.789109|1.934048|1.651446|2.683903|2.252430|5.157440|22.312888|5.024319|5.043503|4.404031|4.963456|7.439682|12.252230|7.447733|4.962226|36.858105| |2.145457|2.263550|2.630634|2.931684|2.683902|2.297397|2.082209|2.162785|1.922431|2.313102|1.671781|1.791589|1.539385|2.517173|2.094793|4.774147|20.304284|4.736982|4.518076|3.839613|4.589462|6.874860|8.117500|5.278131|4.002399|15.510339|73.516695| |2.315699|2.389412|2.700036|2.999557|2.854229|2.497243|2.296505|2.446807|2.174607|2.563806|1.810021|1.943074|1.706527|2.757178|2.355509|4.707361|20.291384|4.514806|4.769337|3.838922|4.002004|5.272625|8.116072|6.875526|4.586060|15.509275|15.147553|73.516695| |17.720874|8.980182|5.681395|4.959348|5.653327|8.886485|7.016601|4.911774|3.823735|5.248234|4.415033|6.796506|3.173070|5.306578|3.750380|7.508188|25.118286|5.182701|6.984549|3.126692|2.664302|2.401366|2.437066|2.772688|3.211716|2.116730|3.435930|3.731211|0.500000| |8.878342|17.760436|8.959696|5.654587|4.960061|5.609496|4.095834|3.336056|2.700821|3.575752|2.888392|3.749828|2.269261|3.837892|2.806399|12.946312|40.529810|7.924413|11.895636|4.186285|3.386502|2.841152|2.760065|3.146082|3.953411|2.288236|3.726941|3.916188|0.215304|0.500000| |4.961610|5.651260|8.954221|17.750424|8.885778|5.614414|4.094693|3.770696|2.928332|3.541161|2.756915|3.255895|2.197082|3.577452|2.803329|13.050046|38.014106|7.603705|7.707776|6.056176|5.810923|5.057020|4.632326|4.742157|5.349753|3.642057|5.969991|5.814981|0.107679|0.124636|0.500000| |5.656409|4.958115|5.679584|8.969867|17.735303|8.904727|7.009998|6.762371|4.571115|5.139925|3.983216|4.716757|2.983220|4.672596|3.742321|7.528167|24.473857|5.088723|5.741791|3.715706|3.469234|3.364859|3.462178|3.691578|3.838224|3.054347|4.962670|5.264150|0.124050|0.107672|0.215298|0.500000| |4.894576|3.917950|3.884468|4.724354|6.821471|7.134344|9.133574|17.701792|8.729545|7.594630|4.967938|5.524321|4.142737|5.996675|5.355171|5.472203|19.577188|4.109735|4.952287|2.959655|2.691010|2.686424|2.937533|3.281458|3.299800|2.727716|4.335303|5.024503|0.121602|0.090845|0.115696|0.218164|0.500000| |3.350235|2.767550|2.688986|3.076636|3.943489|4.246345|5.921856|8.954819|17.431403|12.296793|6.315371|5.138047|6.514884|8.397392|8.603293|4.022841|14.538484|3.194838|3.670219|2.139839|2.013937|2.026479|2.165836|2.316742|2.302385|2.097168|3.452771|3.868004|0.090348|0.067790|0.078923|0.123834|0.210993|0.500000| |3.539667|2.881283|2.715369|2.998499|3.763925|4.293160|5.991621|9.050603|17.579446|12.496454|5.723653|5.178871|7.164634|8.840721|10.424876|4.053299|14.985163|3.254260|3.893484|2.195126|2.016992|2.017115|2.189891|2.414869|2.420731|2.101622|3.400578|3.940045|0.098606|0.071386|0.075548|0.110560|0.213795|0.302294|0.500000| |3.877335|3.089944|2.873260|3.160647|4.017828|4.721805|6.774245|6.342610|6.871781|12.430468|17.501452|8.885567|6.249573|9.967388|6.212692|4.258856|14.742795|3.284479|3.713886|2.052793|1.928731|1.871592|1.919019|2.036759|2.114151|1.802850|3.019502|3.221155|0.108676|0.076110|0.078629|0.116515|0.133892|0.179985|0.139628|0.500000| |3.665426|2.918123|2.608545|2.728824|3.310960|4.051285|5.542233|5.005430|5.661651|12.607442|17.700532|8.820081|7.738081|14.876858|6.766957|3.925371|13.851279|3.099253|3.574481|1.892669|1.757197|1.692437|1.738622|1.866224|1.957353|1.629292|2.720370|2.928030|0.110665|0.074345|0.067536|0.091254|0.108532|0.135760|0.129491|0.301743|0.500000| |6.124580|4.274572|3.503129|3.518435|4.361537|6.284378|8.861151|6.290285|5.591126|9.312052|8.874995|17.521329|5.205160|8.684514|5.463998|5.023386|17.552497|3.800500|4.681770|2.341915|2.096291|1.976457|2.039836|2.259986|2.450223|1.856231|3.044253|3.333268|0.211653|0.107030|0.082526|0.110345|0.133058|0.121838|0.136171|0.174379|0.218161|0.500000| |6.376597|4.549247|3.849468|3.970959|5.022250|7.034583|8.891528|5.816386|4.889626|7.685795|8.896805|17.545467|4.277514|7.268769|4.588300|5.451800|18.139851|3.973691|4.652459|2.401236|2.191188|2.051203|2.070899|2.242019|2.432945|1.876727|3.118388|3.310429|0.190984|0.110252|0.092612|0.127173|0.126795|0.116957|0.112261|0.219664|0.208395|0.302966|0.500000| |2.617783|2.220946|2.110822|2.290183|2.733072|3.006606|3.866874|4.797202|7.644246|10.122812|4.807970|3.848679|9.249459|10.972372|26.081463|3.261067|12.148249|2.709019|3.130994|1.765169|1.656383|1.665721|1.784702|1.917437|1.906778|1.748666|2.887885|3.267923|0.074112|0.056555|0.059230|0.080475|0.119222|0.215056|0.246490|0.123146|0.121719|0.102688|0.089449|0.500000| |2.351136|2.013995|1.888520|2.000041|2.329443|2.592777|3.236528|3.670932|5.084203|8.161275|4.340404|3.457543|9.627533|14.283287|26.039094|2.954767|11.053141|2.490208|2.868625|1.579342|1.481624|1.477731|1.567329|1.680444|1.689082|1.529653|2.542617|2.841520|0.068169|0.052247|0.051694|0.066937|0.090696|0.135300|0.152875|0.108467|0.121237|0.096149|0.082376|0.316324|0.500000| |2.901566|3.463113|4.499830|4.442093|3.404563|2.874574|2.377810|2.267463|1.930603|2.412903|1.835408|2.074833|1.578763|2.630803|2.064095|10.308115|47.642082|12.654490|8.086494|8.893884|17.730544|8.892304|5.616197|4.945089|5.618331|4.051406|7.047076|5.925859|0.070258|0.091081|0.147605|0.088514|0.067933|0.052344|0.051927|0.051471|0.046977|0.055418|0.058773|0.043277|0.039033|0.500000| |2.439176|2.700499|3.309278|3.613303|3.044598|2.547325|2.208182|2.204538|1.912003|2.339624|1.735956|1.905372|1.541237|2.542607|2.054062|6.438191|27.908018|6.717321|5.681998|5.648834|8.892096|17.761363|8.990416|5.672014|4.947258|7.025936|13.990411|8.653868|0.059936|0.069648|0.121342|0.084639|0.067816|0.052897|0.051963|0.049033|0.044209|0.050529|0.052865|0.043692|0.038885|0.212489|0.500000| 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