Version2.4 2021-05-29T15:29:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Sc2ccccc2NC(=O)c3ccc(c(c3)Cl)[N-]S(=O)(=O)c4ccccc4 C44844782 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Sc2ccccc2NC(=O)c3ccc(c(c3)Cl)[N-]S(=O)(=O)c4ccccc4 C01[X(C25H18Cl1N2O3S2)] 147 C1 543 O=C(c1ccc(c(c1)Cl)[N-]S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 O=C(c1ccc(c(c1)Cl)[N-]S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 Clc1cc(ccc1[N-][S](=O)(=O)c2ccccc2)C(=O)Nc3ccccc3Sc4ccccc4 InChIKey=ZOLAWUTTXVKBIZ-UHFFFAOYSA-M InChI=1S/C25H19ClN2O3S2/c26-21-17-18(15-16-22(21)28-33(30,31)20-11-5-2-6-12-20)25(29)27-23-13-7-8-14-24(23)32-19-9-3-1-4-10-19/h1-17H,(H2,27,28,29)/p-1 InChI=1/C25H19ClN2O3S2/c26-21-17-18(15-16-22(21)28-33(30,31)20-11-5-2-6-12-20)25(29)27-23-13-7-8-14-24(23)32-19-9-3-1-4-10-19/h1-17H,(H2,27,28,29)/p-1/fC25H18ClN2O3S2/h27H/q-1 c1ccc(cc1)Sc2ccccc2NC(=O)c3ccc(c(c3)Cl)[N-]S(=O)(=O)c4ccccc4 C01[X(C25H18Cl1N2O3S2)] 147 C01 543 O=C(c1ccc(c(c1)Cl)[N-]S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 O=C([C]1[CH][CH][C]([C]([CH]1)Cl)[N][S]([O])([O])[C]1[CH][CH][CH][CH][CH]1)N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1 [O][S]([O])([N][C]1[CH][CH][C]([CH][C]1Cl)C(=O)N[C]2[CH][CH][CH][CH][C]2S[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=ABZCOYXONNZECJ-UHFFFAOYSA-N InChI=1S/C25H18ClN2O3S2/c26-21-17-18(15-16-22(21)28-33(30,31)20-11-5-2-6-12-20)25(29)27-23-13-7-8-14-24(23)32-19-9-3-1-4-10-19/h1-17H,(H,27,29) InChI=1/C25H18ClN2O3S2/c26-21-17-18(15-16-22(21)28-33(30,31)20-11-5-2-6-12-20)25(29)27-23-13-7-8-14-24(23)32-19-9-3-1-4-10-19/h1-17H,(H,27,29)/f/h27H 3636.1830354563 -2545.1736725 1-A 23595.5496 128 415 543 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.70469 -92.05095 -91.88476 -20.43424 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1622.27 1634.99 1654.38 1670.03 1691.01 1699.96 1711.55 1732.25 1736.56 1744.69 1754.67 1755.92 1795.60 1802.25 1838.53 1865.08 1875.92 1888.67 1889.68 1912.23 1923.44 1960.20 1964.75 1980.43 2058.89 2072.87 2103.28 2111.20 2141.79 2240.24 2303.41 2308.89 2312.20 2334.72 2382.96 2387.79 2394.98 2446.11 2464.54 2554.26 2556.01 2557.49 2569.14 2579.69 2583.91 2593.38 2772.26 4806.40 4825.69 4827.18 4831.48 4848.79 4850.31 4850.67 4856.98 4863.18 4873.39 4877.94 4881.29 4884.44 4906.97 4917.42 4918.28 4988.67 5634.46 0.404412 0.431223 0.432167 0.338891 -2544.769261 -2544.742449 -2544.741505 -2544.834782 3.128526D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE c1ccc(cc1)Sc2ccccc2NC(=O)c3ccc(c(c3)Cl)[N-]S(=O)(=O)c4ccccc4 C44844782 RHF 6-31G(d) (6D,10F) C1 493.044739 |X|Y|Z| 53.645008 39.941577 138.283492 66.666597 29 6 7 16 25 2 2 |36.858105| |13.776865|36.858105| |7.935285|13.727940|36.858105| |6.857972|7.922208|13.733339|36.858105| |7.927955|6.871812|7.932415|13.701138|36.858105| 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|2.904773|3.539999|3.920894|3.347283|2.791755|2.647764|23.352954|3.034737|2.488224|2.271714|2.412423|2.895107|3.395727|6.116539|5.026601|7.115833|7.905070|6.947739|7.976736|13.423747|36.858105| |3.168926|3.854376|4.532692|3.999734|3.242911|2.970478|28.731725|3.823398|3.000190|2.709959|2.918201|3.650407|4.482043|8.999253|7.496711|9.361796|13.653229|7.998020|6.904237|7.768371|13.895946|36.858105| |2.642259|3.237914|3.611426|3.071394|2.546813|2.407658|22.084573|2.731597|2.290249|2.068523|2.137112|2.477477|2.894163|4.873813|3.653063|5.385356|4.763970|4.238574|4.735475|6.941148|10.864430|7.109890|448.794386| |2.431522|2.836336|2.886496|2.492946|2.202503|2.182479|16.864689|2.232501|1.920992|1.796640|1.901162|2.198855|2.443240|4.046379|3.352630|5.289692|4.530213|5.143707|7.707775|14.203865|8.029486|5.224844|51.999354|53.358707| |2.179160|2.458086|2.433952|2.143785|1.949503|1.963890|14.381745|1.940704|1.702891|1.615648|1.714507|1.956163|2.119790|3.407881|2.840546|4.684116|3.612658|4.321254|6.268135|7.447673|4.943078|3.802851|33.942479|16.395375|388.023441| |2.320769|2.584164|2.476749|2.168663|2.004255|2.062063|14.150005|1.913237|1.684950|1.600199|1.695222|1.926287|2.081913|3.316340|2.765282|4.621832|3.432927|4.192453|5.823192|5.987163|4.230391|3.464550|28.630648|10.184921|93.433040|73.516695| |1.948529|2.158391|2.165342|1.957026|1.794965|1.792878|13.382667|1.847016|1.634874|1.571906|1.684761|1.919024|2.039316|3.246716|2.744339|4.641584|3.411897|4.147993|5.741216|5.982244|4.250995|3.465243|29.015619|10.240858|93.487294|13.865980|73.516695| |1.954605|2.198249|2.171256|1.915605|1.746677|1.762088|12.956740|1.721208|1.529437|1.446738|1.514125|1.697806|1.838296|2.888840|2.318820|3.826088|2.824105|3.145399|4.049206|4.901103|3.889285|3.066365|30.965101|10.062692|76.086230|13.059853|13.038806|36.858105| |1.901519|2.113964|2.046565|1.804945|1.666290|1.703270|12.052276|1.596232|1.430220|1.353564|1.408038|1.563918|1.687605|2.614619|2.075896|3.455422|2.464880|2.726079|3.375610|3.866407|3.203260|2.631917|25.683548|7.063239|49.447023|11.762924|9.330155|13.789571|36.858105| |1.725465|1.905554|1.850937|1.645557|1.524626|1.555624|11.079360|1.461760|1.321160|1.250903|1.292826|1.422194|1.529800|2.339629|1.829443|3.053843|2.128077|2.297304|2.740238|3.113318|2.718597|2.283719|22.712348|5.389849|33.574268|7.937909|7.065106|7.952230|13.710778|36.858105| |1.622477|1.796696|1.773317|1.587622|1.462850|1.476726|10.864015|1.431373|1.296412|1.227539|1.266607|1.390232|1.494479|2.279861|1.770599|2.947693|2.052204|2.179495|2.569141|2.962243|2.657569|2.231497|23.023052|5.092763|29.799229|6.581911|6.604541|6.886450|7.932509|13.782795|36.858105| |1.655804|1.848480|1.853618|1.662275|1.517094|1.515250|11.519138|1.520346|1.369698|1.296486|1.342978|1.482745|1.597205|2.456740|1.915839|3.170409|2.248150|2.379079|2.834630|3.361977|3.015271|2.480802|26.625716|5.943863|33.566834|6.791063|7.609113|7.954469|6.869913|7.938029|13.710141|36.858105| |1.808097|2.035186|2.048637|1.825843|1.655392|1.649545|12.617471|1.672454|1.491630|1.411166|1.472762|1.644547|1.778287|2.779155|2.202896|3.624092|2.654348|2.862247|3.551293|4.368917|3.718216|2.944387|31.784833|8.450499|49.254693|8.736007|10.680540|13.717081|7.921316|6.868537|7.932578|13.789432|36.858105| |17.714992|8.920849|5.643205|4.944050|5.641806|8.901571|23.994060|3.001461|2.674745|2.375005|2.322370|2.518320|2.884412|4.129474|2.892431|4.749641|2.887391|2.752292|2.601780|2.552615|2.661926|2.826105|19.527400|3.176808|15.193378|4.117501|3.387699|1.928718|1.903253|1.729691|1.612353|1.628373|1.769334|0.500000| |8.909880|17.723766|8.932168|5.645442|4.951997|5.645459|27.773728|3.199677|2.699439|2.346278|2.320228|2.606203|3.121642|4.823762|3.368560|5.197717|3.640132|3.365893|3.285568|3.429905|3.728000|3.848643|27.765295|4.231045|19.106498|5.085082|4.097121|2.418396|2.345034|2.101916|1.962596|2.005909|2.211941|0.214580|0.500000| |5.649956|8.921420|17.726922|8.905623|5.640386|4.957252|47.305588|4.559053|3.531407|2.903682|2.836630|3.279219|4.286693|6.962028|4.324295|6.168334|4.594213|3.728558|3.464507|3.744460|4.663218|5.370963|35.668622|4.392382|18.710266|4.656688|4.122555|2.355407|2.190418|1.977945|1.909375|2.016909|2.241967|0.124223|0.216037|0.500000| |5.642133|4.952778|5.644824|8.906353|17.735245|8.924633|46.311606|6.359773|6.017955|4.647939|4.021818|4.098691|4.930863|5.816200|3.496253|5.745970|3.035941|2.638430|2.326024|2.264493|2.511965|2.920660|18.497830|2.726461|12.724736|3.252659|2.967830|1.609636|1.535055|1.412014|1.361179|1.413059|1.535475|0.124106|0.107531|0.124057|0.500000| |8.901897|5.648892|4.955721|5.645834|8.941518|17.709046|27.559195|3.671493|3.438101|3.026510|2.851536|2.969682|3.350671|4.396138|2.935979|4.948201|2.710289|2.504689|2.272986|2.191486|2.330586|2.584162|17.072462|2.688994|12.860156|3.392805|2.961372|1.630476|1.586569|1.455836|1.380631|1.409864|1.526589|0.214548|0.124055|0.107586|0.215678|0.500000| |3.058822|3.055097|3.669590|4.936671|4.952260|3.686794|48.217127|8.968945|17.728396|8.924906|5.672069|4.962174|5.626030|5.722254|3.274282|5.442036|2.760170|2.342590|2.062879|2.034024|2.302385|2.712016|17.434238|2.458644|11.419063|2.828982|2.728442|1.459980|1.373334|1.276680|1.254710|1.320431|1.427565|0.073259|0.073166|0.094686|0.170782|0.095508|0.500000| |2.430632|2.380215|2.696002|3.308378|3.446323|2.852048|27.844298|5.622154|8.912854|17.718922|8.874399|5.623368|4.903083|4.916068|3.043597|5.454471|2.498539|2.188247|1.908935|1.833379|2.015293|2.352363|14.935165|2.220510|10.530161|2.612065|2.568478|1.337676|1.258067|1.169122|1.148803|1.209095|1.307689|0.060513|0.058765|0.070631|0.113584|0.077505|0.214511|0.500000| |2.321953|2.301563|2.570040|3.004159|3.046697|2.628353|24.068659|4.959527|5.673611|8.915337|17.703966|8.989461|5.641284|5.685250|3.763335|7.346680|2.918346|2.579142|2.180772|2.028670|2.195981|2.603637|15.654708|2.417495|11.537816|2.855255|2.861848|1.435709|1.338148|1.231407|1.206984|1.277874|1.397688|0.058488|0.057776|0.068357|0.093802|0.070942|0.124344|0.213701|0.500000| |2.659643|2.731735|3.101644|3.504474|3.350366|2.902276|27.462465|5.645278|4.970531|5.638322|8.934070|17.837024|8.941008|9.690017|6.924319|15.266258|4.538819|3.820678|3.008115|2.705711|2.956617|3.714160|19.843747|3.094758|14.502223|3.563750|3.604176|1.748208|1.602648|1.450195|1.415767|1.514185|1.689253|0.066264|0.068946|0.084038|0.096392|0.075427|0.107839|0.123945|0.216876|0.500000| |3.858400|4.568200|6.235595|6.611376|4.860369|3.945298|54.177773|7.595675|4.898529|4.070891|4.307419|5.788428|9.452732|26.144930|9.422130|10.909373|7.649296|4.979140|3.992996|3.953307|5.045282|7.664083|32.983752|4.298658|18.450082|4.466865|4.306071|2.221139|2.008076|1.798693|1.755505|1.893993|2.141762|0.089826|0.112320|0.187305|0.122346|0.092334|0.116028|0.092261|0.098626|0.145186|0.500000| |2.846553|3.092307|3.204351|3.023657|2.788529|2.718868|20.183943|3.046196|2.567709|2.501631|2.855971|3.564775|3.764469|6.530184|7.212537|13.429447|8.942183|17.739375|9.004314|5.590184|4.992444|5.678541|27.465020|5.659998|26.913827|6.785108|6.696497|2.816144|2.496429|2.122060|2.004630|2.161244|2.558005|0.074250|0.085270|0.090853|0.071899|0.069181|0.063553|0.061280|0.074444|0.111761|0.121754|0.500000| |2.528088|2.812812|2.814525|2.527392|2.312156|2.314571|16.767739|2.364412|2.037547|1.954843|2.137615|2.523392|2.711770|4.519761|4.157331|7.016785|5.636163|9.028506|17.774877|8.855975|5.655250|4.972928|31.278323|9.446205|50.128237|12.520110|12.159382|4.254939|3.587273|2.856746|2.630163|2.865147|3.597888|0.067860|0.082373|0.082445|0.058967|0.059034|0.052104|0.049004|0.056107|0.075330|0.091798|0.218716|0.500000| |3.164312|3.876935|4.851300|4.387707|3.418634|3.025485|34.090463|4.338788|3.320811|2.922461|3.086736|3.842397|4.930044|9.848716|6.789666|8.526233|8.821965|5.647181|4.970978|5.603668|9.092975|17.729417|55.743598|5.803935|22.861697|5.236382|5.258601|2.730370|2.379671|2.111181|2.087828|2.314849|2.681457|0.077119|0.104875|0.166703|0.086001|0.072577|0.083575|0.069967|0.075262|0.104795|0.261837|0.124004|0.107907|0.500000| |1.988045|2.194040|2.089542|1.837909|1.710711|1.767919|12.096500|1.607490|1.440833|1.365147|1.421578|1.579139|1.701551|2.632550|2.100183|3.515866|2.483147|2.786232|3.444898|3.797986|3.111436|2.600416|24.085561|6.630045|47.549489|13.944606|8.863741|8.979275|17.762230|8.857809|5.635652|4.954099|5.653503|0.055824|0.068016|0.061425|0.043650|0.045873|0.038398|0.035241|0.037548|0.044991|0.055961|0.071674|0.103948|0.064903|0.500000| |1.669573|1.826277|1.756959|1.566647|1.463722|1.503844|10.487102|1.383943|1.257848|1.192327|1.228327|1.343507|1.440908|2.185209|1.699940|2.852979|1.950972|2.099115|2.458758|2.729585|2.417731|2.073016|20.069095|4.541740|27.774445|6.977993|5.975302|5.653819|8.909904|17.702035|8.917504|5.641387|4.948489|0.046872|0.055991|0.051683|0.037703|0.039300|0.033875|0.031061|0.032557|0.037967|0.046575|0.054452|0.071380|0.053581|0.213469|0.500000| |1.512406|1.664058|1.642829|1.480237|1.369842|1.382757|10.166558|1.338740|1.220361|1.156818|1.188910|1.296339|1.389250|2.100067|1.617793|2.702836|1.849300|1.944475|2.246706|2.552542|2.342019|2.004315|20.451788|4.231112|24.093912|5.472155|5.490872|4.957280|5.639755|8.919824|17.695677|8.898373|5.643579|0.041825|0.050260|0.048936|0.035541|0.036050|0.032941|0.030193|0.031532|0.036567|0.044873|0.050052|0.063607|0.052702|0.123819|0.214871|0.500000| 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