Version2.4 2021-06-07T11:46:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 09-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1[C@H]2CC(=NN2C(=O)c3ccccc3)c4ccccc4[N-]S(=O)(=O)c5ccccc5 C35684005 RHF 6-31G(d) (6D,7F) Cc1ccccc1[C@H]2CC(=NN2C(=O)c3ccccc3)c4ccccc4[N-]S(=O)(=O)c5ccccc5 C01[X(C29H24N3O3S1)] 174 C1 592 O=C(N1N=C(C[C@@H]1c1ccccc1C)c1ccccc1[N-]S(=O)(=O)c1ccccc1)c1ccccc1 O=C(N1N=C(C[C@@H]1c1ccccc1C)c1ccccc1[N-]S(=O)(=O)c1ccccc1)c1ccccc1 Cc1ccccc1[C@H]2CC(=NN2C(=O)c3ccccc3)c4ccccc4[N-][S](=O)(=O)c5ccccc5 InChIKey=AADFRPAHQMMLJJ-MUUNZHRXSA-N InChI=1S/C29H24N3O3S/c1-21-12-8-9-17-24(21)28-20-27(30-32(28)29(33)22-13-4-2-5-14-22)25-18-10-11-19-26(25)31-36(34,35)23-15-6-3-7-16-23/h2-19,28H,20H2,1H3/q-1/t28-/m1/s1 InChI=1/C29H24N3O3S/c1-21-12-8-9-17-24(21)28-20-27(30-32(28)29(33)22-13-4-2-5-14-22)25-18-10-11-19-26(25)31-36(34,35)23-15-6-3-7-16-23/h2-19,28H,20H2,1H3/q-1/t28-/m1/s1 Cc1ccccc1[C@H]2CC(=NN2C(=O)c3ccccc3)c4ccccc4[N-]S(=O)(=O)c5ccccc5 C01[X(C29H24N3O3S1)] 174 C01 592 O=C(N1N=C(C[C@@H]1c1ccccc1C)c1ccccc1[N-]S(=O)(=O)c1ccccc1)c1ccccc1 O=C(N1N=C(C[C@@H]1[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][CH][C]1[N][S]([O])([O])[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 C[C]1[CH][CH][CH][CH][C]1[C@H]2CC(=NN2C(=O)[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][C]4[N][S]([O])([O])[C]5[CH][CH][CH][CH][CH]5 InChIKey=RAAKAGJMSPVXNJ-MUUNZHRXSA-N InChI=1S/C29H24N3O3S/c1-21-12-8-9-17-24(21)28-20-27(30-32(28)29(33)22-13-4-2-5-14-22)25-18-10-11-19-26(25)31-36(34,35)23-15-6-3-7-16-23/h2-19,28H,20H2,1H3/t28-/m1/s1 InChI=1/C29H24N3O3S/c1-21-12-8-9-17-24(21)28-20-27(30-32(28)29(33)22-13-4-2-5-14-22)25-18-10-11-19-26(25)31-36(34,35)23-15-6-3-7-16-23/h2-19,28H,20H2,1H3/t28-/m1/s1 3920.5897304750 -1897.5671128 1-A 18939.6789 130 462 592 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2062.34 2073.62 2100.40 2100.80 2121.39 2150.67 2192.44 2258.42 2297.20 2311.60 2313.60 2319.24 2323.01 2345.68 2357.13 2370.89 2375.93 2386.88 2396.91 2407.82 2497.65 2558.17 2560.35 2567.39 2586.00 2591.47 2604.01 2606.71 2660.60 2698.13 4607.49 4687.18 4708.40 4728.31 4772.91 4795.59 4803.97 4804.76 4808.14 4812.94 4825.55 4831.38 4832.27 4837.71 4849.80 4851.44 4856.94 4876.02 4883.68 4905.36 4907.01 4907.07 4907.75 4953.67 0.504526 0.532951 0.533895 0.439204 -1897.062587 -1897.034162 -1897.033217 -1897.127909 3.175985D-04 MUNgauss RevisionA2.1 retrievium 07-Jun-2021 DUDE Cc1ccccc1[C@H]2CC(=NN2C(=O)c3ccccc3)c4ccccc4[N-]S(=O)(=O)c5ccccc5 C35684005 RHF 6-31G(d) (6D,10F) C1 494.153839 |X|Y|Z| 73.192899 49.158199 105.668985 72.444288 32 6 7 16 28 3 1 |36.858105| |12.580975|36.858105| |7.599169|13.719636|36.858105| |5.018649|7.869322|13.752656|36.858105| |4.426687|6.828657|7.976547|13.792589|36.858105| |5.002899|7.924055|6.933813|7.962417|13.749177|36.858105| 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|2.604203|2.822905|2.456702|2.468954|2.873640|3.528214|3.493001|4.239731|0.109865|3.832660|4.667498|8.900668|8.468034|7.407674|9.456233|13.700030|7.943645|6.866120|7.922035|13.740480|36.858105| |3.088978|3.367084|2.887028|2.854155|3.281025|4.057871|4.149786|5.005981|0.114135|7.129055|12.902751|10.849327|7.249704|3.981136|5.847472|3.649231|2.929518|2.605643|2.700166|3.224539|3.919615|36.858105| |2.627253|2.916157|2.596964|2.658906|3.117962|3.735418|3.566913|4.036529|0.093948|4.926862|7.742812|9.212527|6.226883|3.679590|5.385227|3.611999|2.960641|2.705157|2.858938|3.421712|4.002264|13.625411|36.858105| |2.255125|2.460092|2.247948|2.309630|2.642731|3.015460|2.880815|3.152063|0.076155|3.762585|5.085798|6.203541|4.683223|2.916683|4.423375|2.920252|2.493023|2.346726|2.505673|2.932923|3.243790|7.852707|13.859598|36.858105| |2.192322|2.334515|2.135257|2.155931|2.397249|2.694812|2.653863|2.905718|0.071617|3.576806|4.485013|5.202617|4.125423|2.573116|3.993240|2.522832|2.175295|2.047305|2.170316|2.509789|2.763318|6.870351|8.025452|13.665069|36.858105| |2.428037|2.535229|2.278660|2.248010|2.459953|2.796179|2.854538|3.192136|0.079001|4.170237|5.023625|5.420265|4.361826|2.658107|4.153375|2.526292|2.156260|1.998260|2.094017|2.423366|2.727011|7.901389|6.913414|7.897888|13.888813|36.858105| |2.926996|3.055308|2.652164|2.570473|2.831805|3.345283|3.528884|4.140103|0.099964|6.007004|7.523301|7.095916|5.538136|3.203126|4.930622|2.936737|2.438843|2.205562|2.285654|2.675046|3.131665|13.445602|7.807068|6.705248|7.826408|13.451307|36.858105| |3.288540|3.274063|2.779260|2.599281|2.775647|3.271369|3.650738|4.381440|0.109589|6.773355|6.693630|6.375235|5.437410|3.145661|4.973599|2.791577|2.330901|2.088402|2.135362|2.469174|2.904261|7.988772|5.196571|4.534058|5.141226|7.724683|13.986588|53.358707| |2.879071|2.774953|2.429840|2.261188|2.345265|2.651642|2.934065|3.345091|0.087657|4.558627|4.315971|4.603984|4.139819|2.527910|4.123073|2.283943|1.964266|1.789015|1.829347|2.076820|2.367998|4.931289|3.795927|3.619444|4.324065|6.278849|7.387287|16.482903|388.023441| |2.692834|2.640087|2.385754|2.245594|2.304648|2.531991|2.736152|2.955710|0.076750|3.850427|3.670397|4.017936|3.645427|2.257675|3.722140|2.050912|1.796038|1.644865|1.671775|1.869036|2.102368|4.238589|3.469171|3.438216|4.188817|5.815618|5.966507|10.209100|93.364026|73.516695| |2.439781|2.346328|2.077321|1.952316|2.031347|2.281043|2.487256|2.850214|0.076106|3.665191|3.647273|4.093661|3.672090|2.307721|3.763432|2.142099|1.852979|1.713824|1.776793|2.025091|2.267731|4.195412|3.435213|3.400391|4.130575|5.710674|5.882964|10.210015|93.384914|13.858709|73.516695| |3.334251|3.009702|2.588998|2.322395|2.340141|2.636513|3.045586|3.485701|0.095923|4.588901|3.868142|4.271920|4.100988|2.535953|4.257341|2.233906|1.935210|1.745168|1.758055|1.971394|2.259417|3.896572|3.063543|2.830009|3.147670|4.055603|4.885670|10.112620|75.989149|13.061437|13.063205|36.858105| |3.738598|3.292162|2.863609|2.515647|2.466856|2.724335|3.179707|3.460433|0.095527|4.380893|3.542038|3.976003|3.928388|2.445175|4.186435|2.125175|1.866361|1.674707|1.664198|1.838306|2.102189|3.467333|2.791285|2.573501|2.807129|3.482526|4.114959|7.731284|49.312133|11.463787|8.861576|13.749333|36.858105| |3.935371|3.262767|2.851042|2.448482|2.346565|2.559044|3.026401|3.247387|0.093381|3.819222|3.059455|3.575071|3.659032|2.337047|4.101059|2.021570|1.797303|1.611192|1.587800|1.735000|1.974464|2.893979|2.396230|2.204783|2.350976|2.803861|3.252834|5.702970|33.543709|7.845381|6.840760|7.949592|13.747950|36.858105| |3.623236|2.963064|2.569257|2.218836|2.145191|2.357352|2.789367|3.084306|0.091613|3.524024|2.872265|3.432933|3.549906|2.309873|4.080285|2.011210|1.789394|1.609519|1.591034|1.740317|1.974116|2.688193|2.246011|2.065788|2.187615|2.579598|2.977002|5.141007|29.770975|6.576570|6.575117|6.883100|7.931005|13.740159|36.858105| |3.246148|2.748704|2.363174|2.081307|2.058811|2.297732|2.694287|3.097412|0.091784|3.624426|3.035225|3.614411|3.670992|2.382922|4.140203|2.100408|1.848017|1.670359|1.671147|1.850456|2.100577|2.872612|2.379921|2.191381|2.337987|2.788790|3.232410|5.688294|33.534074|6.846277|7.849259|7.950675|6.869515|7.937241|13.747422|36.858105| |3.132255|2.765557|2.369703|2.121600|2.138213|2.414764|2.800297|3.280470|0.093820|4.093502|3.504759|4.030650|3.943404|2.498050|4.228294|2.217592|1.923500|1.741623|1.761167|1.977724|2.256803|3.430943|2.765722|2.552364|2.785221|3.453969|4.074118|7.695626|49.286738|8.871915|11.481696|13.755851|7.923427|6.868803|7.931134|13.744194|36.858105| |17.551496|8.779905|5.861186|4.273142|3.946344|4.563005|6.644476|6.584542|0.203489|6.262862|4.201417|5.109813|5.974122|3.695208|6.825859|2.875095|2.525135|2.143103|2.026874|2.193176|2.608581|3.399853|2.800248|2.401978|2.372986|2.691740|3.312131|5.290329|24.156088|5.557717|4.986682|4.109856|4.727372|4.976603|4.444963|3.912436|3.786666|0.500000| |17.538560|8.811468|5.931033|4.304268|3.955524|4.550553|6.593060|6.378699|0.230649|4.932386|3.663530|4.860886|6.141732|4.155825|8.453977|3.135234|2.817913|2.343669|2.159398|2.291646|2.727845|2.923994|2.510046|2.152635|2.080607|2.287878|2.745418|4.170952|19.099329|4.384311|4.149349|3.111885|3.363363|3.586554|3.488667|3.204061|3.041475|0.302216|0.500000| |17.571243|8.865786|7.375934|4.801969|3.990823|4.184479|5.549185|4.727607|0.143668|4.164434|3.185123|4.088302|4.788462|3.191599|6.183845|2.548666|2.337552|1.998678|1.858946|1.958510|2.274296|2.681165|2.325180|2.038373|1.999185|2.202533|2.589859|3.941188|18.696581|4.474842|3.995166|3.063960|3.528982|3.847481|3.509302|3.046553|2.880094|0.302348|0.302145|0.500000| |7.104167|8.940596|17.692847|8.939691|5.666989|4.981550|5.642837|4.085613|0.111511|3.552477|2.950507|3.884346|4.446040|3.019099|5.790033|2.471630|2.332617|2.003109|1.839000|1.902699|2.179567|2.543421|2.296101|2.025549|1.950979|2.088080|2.395497|3.457383|16.252706|4.027564|3.495471|2.479158|2.791227|2.853496|2.566946|2.315943|2.281640|0.152740|0.155255|0.230129|0.500000| |4.101644|5.617757|8.911226|17.701098|8.903721|5.648082|4.926430|3.533876|0.090424|3.109537|2.826733|3.838160|4.229911|2.926855|5.434674|2.497121|2.417895|2.098485|1.911177|1.946584|2.195992|2.505457|2.374450|2.108099|1.980099|2.047751|2.292300|3.142197|14.587318|3.669552|3.179445|2.100408|2.281540|2.234687|2.028305|1.896692|1.924635|0.099166|0.099958|0.114518|0.215795|0.500000| |3.541304|4.928096|5.654697|8.908208|17.705528|8.921499|5.625943|4.082083|0.097370|3.539851|3.500535|4.990814|5.345620|3.676908|6.435092|3.193786|3.076064|2.631621|2.379585|2.427596|2.768779|3.074754|3.039910|2.620278|2.348541|2.357226|2.648749|3.457501|15.410849|3.819229|3.379442|2.124232|2.217429|2.100094|1.929997|1.866488|1.947075|0.089942|0.090103|0.090780|0.124310|0.213864|0.500000| |4.076722|5.642328|4.985268|5.665988|8.946971|17.739758|8.944303|7.006678|0.145329|5.525226|5.878587|9.332546|10.366266|6.307591|9.701748|4.977311|4.288837|3.420250|3.110867|3.337107|4.139768|4.520412|4.340857|3.391257|2.921618|2.961896|3.533380|4.517940|18.802969|4.448974|4.098195|2.554775|2.572139|2.385459|2.222020|2.208990|2.354487|0.107471|0.106964|0.096065|0.108038|0.124309|0.216207|0.500000| |4.988500|4.754833|3.596803|3.184553|3.402440|4.337892|5.592276|8.685063|0.223227|17.631137|8.932564|8.825982|8.937370|4.687065|7.417162|3.702526|2.965822|2.521716|2.496582|2.887708|3.619869|6.199494|4.343607|3.470361|3.419974|4.103196|5.885283|10.250645|36.459141|7.183991|7.377223|5.524394|4.959917|4.321296|4.127078|4.426647|5.121786|0.171240|0.133720|0.110706|0.088662|0.075397|0.082334|0.118332|0.500000| |5.584597|6.039260|4.548724|4.037896|4.344824|5.603678|7.241929|8.624035|0.184999|17.660415|8.788943|8.260729|8.125025|4.254405|6.844491|3.376168|2.799394|2.383950|2.324202|2.619689|3.208734|6.526109|4.627310|3.681701|3.601932|4.277485|6.057656|9.641047|34.940869|7.760094|6.632288|4.953889|5.043929|4.233846|3.680988|3.641490|4.118351|0.190619|0.133022|0.124297|0.107983|0.093066|0.102050|0.144865|0.304447|0.500000| |2.784454|3.132466|2.837886|2.921168|3.389673|3.947078|3.746225|3.910509|0.106172|3.109372|3.264848|5.567905|6.729315|7.338412|13.747797|8.958717|17.756129|8.907422|5.647511|4.967768|5.662648|2.714826|2.704836|2.295389|2.027780|2.025599|2.292432|3.022636|13.424657|3.094099|3.140993|1.885255|1.843528|1.792621|1.780077|1.815757|1.868814|0.072266|0.083147|0.068676|0.069661|0.072569|0.091312|0.121712|0.079496|0.076568|0.500000| |2.060025|2.250117|2.098495|2.179459|2.475915|2.744244|2.587699|2.717868|0.073594|2.368752|2.573002|4.225332|4.509261|4.150213|7.089338|5.628916|8.927751|17.705571|8.900777|5.647063|4.947522|2.291119|2.378301|2.101107|1.851588|1.805528|1.972260|2.556167|11.600704|2.690908|2.781758|1.599263|1.546166|1.496811|1.494965|1.541572|1.595784|0.054860|0.060364|0.052162|0.052935|0.056022|0.069228|0.084812|0.062121|0.059523|0.214662|0.500000| |1.846879|1.981704|1.829922|1.881988|2.129408|2.385494|2.282666|2.487482|0.066727|2.295583|2.596523|4.227100|4.164524|3.551462|5.661094|4.933178|5.647474|8.903015|17.699058|8.912323|5.637319|2.407871|2.570704|2.313789|2.020759|1.935581|2.076581|2.640003|11.993579|2.757992|2.937483|1.616883|1.531392|1.463673|1.468685|1.542511|1.622616|0.050532|0.053508|0.046741|0.046416|0.048428|0.059447|0.074490|0.061252|0.057407|0.124050|0.214372|0.500000| |2.026674|2.154440|1.937917|1.962382|2.231397|2.587834|2.533386|2.916564|0.077078|2.813552|3.366296|5.582112|5.068424|4.055083|5.996583|5.641334|4.963898|5.648130|8.912789|17.711252|8.936427|3.169065|3.416992|3.010952|2.584831|2.468250|2.672954|3.326651|14.753030|3.311639|3.655807|1.944163|1.794911|1.685527|1.695078|1.817762|1.957625|0.056831|0.058349|0.050540|0.048840|0.049771|0.061186|0.081911|0.076024|0.068593|0.107770|0.124064|0.214753|0.500000| |2.693498|2.883586|2.473784|2.455735|2.839639|3.527616|3.582084|4.556113|0.116463|4.380055|5.659308|10.905734|9.109885|6.772023|8.630875|8.905130|5.649065|4.955281|5.652767|8.945358|17.804118|4.730660|4.714806|3.707681|3.153511|3.147204|3.693015|4.607112|19.137242|4.162748|4.596728|2.528426|2.308023|2.138484|2.139081|2.308715|2.527017|0.076623|0.077694|0.064898|0.061005|0.060422|0.075192|0.114078|0.116692|0.099304|0.124447|0.107548|0.124306|0.216484|0.500000| |2.619526|2.969907|2.658225|2.773021|3.346559|4.063313|3.723089|4.156893|0.095810|4.675180|7.290458|10.483536|6.856659|4.137307|5.897903|4.205914|3.414395|3.108700|3.288723|3.963175|4.684568|8.962443|17.733692|8.963187|5.678182|4.974421|5.603208|5.751213|22.759286|5.242354|5.197785|2.719103|2.523936|2.219175|2.096557|2.203480|2.501012|0.075883|0.070192|0.064219|0.064649|0.068575|0.092057|0.138438|0.112093|0.119015|0.085355|0.074967|0.080978|0.107722|0.149757|0.500000| |2.048068|2.243240|2.083226|2.169063|2.487406|2.781228|2.606121|2.792360|0.068222|3.186660|4.144461|5.377698|4.196536|2.703786|4.132262|2.779572|2.426569|2.329968|2.509042|2.897618|3.098994|5.601447|8.917820|17.709431|8.834832|5.623749|4.863743|4.913535|21.449894|5.185325|5.133041|2.440619|2.250999|1.963520|1.850790|1.951793|2.233460|0.059773|0.054600|0.051866|0.052360|0.055608|0.069827|0.087375|0.081856|0.086579|0.061919|0.058348|0.065206|0.083432|0.095707|0.214892|0.500000| |1.963447|2.076935|1.927194|1.952014|2.146591|2.362900|2.318715|2.497192|0.062544|2.985008|3.577432|4.294222|3.526378|2.254088|3.549278|2.232077|1.961190|1.869934|1.986324|2.264962|2.437565|4.947679|5.679451|8.883310|17.678279|9.015346|5.603717|5.667740|26.995611|6.789640|6.699891|2.821954|2.541184|2.153002|2.011018|2.142342|2.523807|0.058673|0.051891|0.050338|0.049416|0.050409|0.058927|0.070504|0.080222|0.084066|0.050989|0.047429|0.052026|0.065290|0.075900|0.124419|0.212901|0.500000| |2.285424|2.341262|2.122749|2.077013|2.228574|2.487771|2.566549|2.836036|0.071787|3.635996|4.076795|4.519275|3.797872|2.359147|3.755836|2.238783|1.938621|1.806841|1.887590|2.157864|2.396889|5.624208|4.977231|5.643726|9.010531|17.768923|8.852874|9.508328|50.440436|12.465557|12.209132|4.269180|3.614011|2.873942|2.636679|2.862548|3.591634|0.070727|0.059785|0.058344|0.054795|0.053044|0.059274|0.071872|0.102301|0.105332|0.050956|0.045732|0.048854|0.061195|0.075803|0.107959|0.124149|0.219135|0.500000| |3.663686|3.356766|2.988700|2.654213|2.593814|2.823044|3.231456|3.385380|0.090766|4.288151|3.535390|3.942262|3.849492|2.385980|4.070565|2.079938|1.835639|1.649121|1.635347|1.799051|2.050906|3.541097|2.875750|2.673615|2.934102|3.637148|4.224556|7.603307|47.368255|13.132759|8.208347|8.956562|17.751679|8.876595|5.634682|4.953127|5.653125|0.125952|0.089209|0.097149|0.080842|0.067158|0.064931|0.073674|0.126589|0.144598|0.050482|0.042395|0.041855|0.048739|0.062229|0.071879|0.064905|0.073904|0.105096|0.500000| |4.026784|3.310111|2.971025|2.524036|2.364536|2.523350|2.965802|3.054556|0.087652|3.459494|2.792269|3.315321|3.429906|2.215963|3.936481|1.915806|1.723657|1.545668|1.512310|1.636000|1.852014|2.632642|2.222022|2.052100|2.169056|2.536294|2.895632|4.861872|27.744459|6.865721|5.743493|5.650795|8.920338|17.702622|8.905306|5.643002|4.948691|0.137957|0.099726|0.114770|0.084701|0.064609|0.058687|0.064481|0.104193|0.108058|0.048164|0.040136|0.038808|0.043974|0.055072|0.057747|0.051253|0.055564|0.071877|0.213871|0.500000| 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|2.942080|2.503938|2.167625|1.921910|1.905826|2.121318|2.466215|2.841707|0.085363|3.211473|2.760251|3.372241|3.448236|2.287226|3.999462|2.039849|1.805702|1.642200|1.647204|1.819253|2.048249|2.604574|2.199298|2.033168|2.151141|2.516701|2.870443|4.846348|27.735440|5.748750|6.870899|5.651627|4.949097|5.642958|8.908594|17.703209|8.919574|0.095361|0.082822|0.077053|0.059144|0.048882|0.048272|0.057011|0.107669|0.087437|0.049219|0.042191|0.042382|0.049793|0.062249|0.057121|0.050779|0.055146|0.071470|0.107509|0.124045|0.214782|0.500000| 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