Version2.0 2020-07-31T06:48:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)NC(=O)c2cc(n(n2)[C@H]3CCS(=O)(=O)C3)c4ccco4 C38924686 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)NC(=O)c2cc(n(n2)[C@H]3CCS(=O)(=O)C3)c4ccco4 C01[X(C20H21N3O4S1)] 141 C1 466 Cc1ccc(c(c1)C)NC(=O)c1nn(c(c1)c1ccco1)[C@H]1CCS(=O)(=O)C1 Cc1ccc(c(c1)C)NC(=O)c1nn(c(c1)c1ccco1)[C@H]1CCS(=O)(=O)C1 Cc1ccc(NC(=O)c2cc(n(n2)[C@H]3CC[S](=O)(=O)C3)c4occc4)c(C)c1 InChIKey=SUNXIWBKSRGIFZ-HNNXBMFYSA-N InChI=1S/C20H21N3O4S/c1-13-5-6-16(14(2)10-13)21-20(24)17-11-18(19-4-3-8-27-19)23(22-17)15-7-9-28(25,26)12-15/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,21,24)/t15-/m0/s1 InChI=1/C20H21N3O4S/c1-13-5-6-16(14(2)10-13)21-20(24)17-11-18(19-4-3-8-27-19)23(22-17)15-7-9-28(25,26)12-15/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,21,24)/t15-/m0/s1/f/h21H Cc1ccc(c(c1)C)NC(=O)c2cc(n(n2)[C@H]3CCS(=O)(=O)C3)c4ccco4 C01[X(C20H21N3O4S1)] 141 C01 466 Cc1ccc(c(c1)C)NC(=O)c1nn(c(c1)c1ccco1)[C@H]1CCS(=O)(=O)C1 C[C]1[CH][CH][C]([C]([CH]1)C)NC(=O)[C]1[CH][C]([N@@]([N]1)[C@H]1CCS(=O)(=O)C1)C1=[CH][CH]=CO1 C[C]1[CH][CH][C](NC(=O)[C]2[CH][C](N([N]2)[C@H]3CC[S](=O)(=O)C3)c4occc4)[C](C)[CH]1 InChIKey=SUNXIWBKSRGIFZ-HNNXBMFYSA-N InChI=1S/C20H21N3O4S/c1-13-5-6-16(14(2)10-13)21-20(24)17-11-18(19-4-3-8-27-19)23(22-17)15-7-9-28(25,26)12-15/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,21,24)/t15-/m0/s1 InChI=1/C20H21N3O4S/c1-13-5-6-16(14(2)10-13)21-20(24)17-11-18(19-4-3-8-27-19)23(22-17)15-7-9-28(25,26)12-15/h3-6,8,10-11,15H,7,9,12H2,1-2H3,(H,21,24)/t15-/m0/s1/f/h21H 2713.7803482248 -1629.8163507 1-A 15977.8398 105 361 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.18464 -20.65847 -20.55313 -20.55302 -20.53576 -15.67970 -15.62093 -15.59964 -11.36429 -11.32196 -11.32156 -11.31050 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|1.704342|1.923874|1.893141|2.097221|2.463219|2.547921|2.200078|3.093838|3.824942|2.656988|4.070461|3.043451|2.775088|3.160440|5.392589|5.179735|5.159007|0.123766|5.497567|7.177283|94.315530|13.604213|73.516695| |1.770866|2.042909|2.087403|2.402991|2.827203|2.734909|2.292073|3.156047|4.721482|3.518889|5.263517|4.533912|4.267172|5.436233|10.466996|8.379224|12.413530|0.246766|7.746415|7.113346|75.474015|12.799109|12.797308|36.858105| |1.630133|1.871539|2.017814|2.364542|2.578700|2.298211|1.978285|2.368674|4.324579|3.778644|6.206280|5.255402|7.483554|13.044598|10.378797|7.169687|6.130515|0.198923|4.361057|3.569315|24.928109|5.974285|5.132590|4.740883|36.858105| |1.523448|1.730179|1.875598|2.171512|2.305902|2.053885|1.800657|2.079932|3.752539|3.270727|5.621439|4.204006|5.834752|7.454073|6.976485|5.470201|4.397600|0.141085|3.496441|2.973818|20.389466|5.012267|4.304766|3.576934|14.184562|36.858105| |1.378997|1.547023|1.656621|1.883552|1.996236|1.815460|1.611377|1.856253|3.174126|2.671733|4.595390|3.295082|4.181749|5.193932|5.560843|4.446581|3.856909|0.127768|3.114790|2.804076|19.720281|5.071938|4.138583|3.326052|8.574721|13.253049|36.858105| |1.386864|1.557682|1.651372|1.875316|2.018635|1.858179|1.640735|1.933468|3.225068|2.668103|4.485538|3.335820|4.087152|5.371185|6.076441|4.694975|4.472055|0.154599|3.437140|3.166713|23.190809|6.131655|4.733310|3.985139|8.770688|8.601902|14.228620|36.858105| |1.524955|1.733952|1.839687|2.119469|2.324933|2.127488|1.846038|2.236491|3.816558|3.185686|5.203246|4.210488|5.237126|7.888191|8.691479|6.123915|6.263989|0.222811|4.296415|3.774840|28.034706|7.084967|5.575135|5.338954|14.102629|8.624630|8.626614|14.159965|73.516695| |17.536070|8.830493|5.913556|4.305260|3.959781|4.563702|6.641002|3.632577|4.185148|2.654528|4.687757|2.235451|1.957351|1.783179|2.550785|2.929665|1.733099|0.044094|1.759229|1.607552|11.388880|2.552199|2.993219|1.733147|1.571819|1.466182|1.335926|1.350123|2.635637|0.500000| |17.542287|8.828829|5.824669|4.268800|3.955288|4.599048|6.763133|3.670987|4.184830|2.628742|4.595869|2.225101|1.940212|1.776179|2.557066|2.940732|1.745958|0.044439|1.808612|1.647521|11.423128|2.551284|2.993489|1.718769|1.564329|1.463898|1.329618|1.338350|2.610189|0.302243|0.500000| |17.576515|8.843252|7.218316|4.734259|3.950181|4.153223|5.572116|3.219554|4.169092|2.711496|4.931441|2.250458|1.987481|1.788696|2.524021|2.891834|1.696397|0.043452|1.723438|1.559223|10.874722|2.448760|2.811925|1.662687|1.578830|1.488861|1.347536|1.346313|2.615689|0.301967|0.301882|0.500000| |6.954216|8.929740|17.703683|8.971756|5.658289|4.945924|5.679271|3.551237|5.668041|3.768541|7.252433|2.911286|2.536328|2.193802|3.045698|3.565183|1.975846|0.050402|1.974583|1.737153|12.044670|2.699201|3.055601|1.898446|1.897015|1.787745|1.584686|1.567777|3.072498|0.153250|0.149819|0.220529|0.500000| |4.085687|5.636131|8.928870|17.823434|8.942149|5.634753|4.987945|4.077352|9.628539|6.932479|15.025086|4.508974|3.736850|3.020347|4.134964|5.065998|2.536997|0.063887|2.478571|2.093864|14.415224|3.192443|3.576849|2.369737|2.495238|2.317561|1.986769|1.953258|3.910578|0.099960|0.098915|0.112890|0.217159|0.500000| |7.037383|8.933152|5.690164|4.977085|5.659118|8.990180|17.685607|7.122786|5.730317|3.287580|5.382721|2.773834|2.315118|2.135402|3.184793|3.788746|2.181715|0.054099|2.273992|2.056128|14.457309|3.141451|3.884507|2.192190|1.836206|1.673195|1.513488|1.549407|3.084557|0.187708|0.194453|0.140920|0.124560|0.108074|0.500000| |3.349229|4.281974|3.958612|4.538235|6.570334|8.779431|5.916755|17.508245|8.990932|4.598247|6.570455|4.169044|3.198169|3.042303|4.965793|6.405382|3.432700|0.080198|3.800680|3.238946|21.941874|4.453944|5.946350|3.383943|2.488744|2.175727|1.932726|2.013123|4.159631|0.087502|0.092343|0.080928|0.090174|0.106744|0.155371|0.500000| |3.855077|4.785946|4.000755|4.179639|5.551926|8.873128|7.356341|17.600294|6.623394|3.636674|5.546557|3.246360|2.625519|2.494134|3.908669|4.755664|2.743587|0.065998|2.921295|2.640124|18.779795|3.927149|5.238247|2.830610|2.108506|1.871173|1.693494|1.767025|3.587931|0.105178|0.106526|0.089123|0.090933|0.096042|0.230216|0.303101|0.500000| |3.333008|4.266159|3.963883|4.568419|6.657376|8.793695|5.868172|17.530878|9.179425|4.781609|6.857068|4.292219|3.301353|3.108592|5.000717|6.434240|3.398962|0.079298|3.464089|3.018459|22.166474|4.530918|6.102160|3.578571|2.538526|2.194291|1.962206|2.067930|4.303067|0.091048|0.087971|0.080441|0.090287|0.107628|0.153208|0.301424|0.302671|0.500000| |3.068897|4.033071|4.276191|5.752379|9.256804|7.506831|4.870799|7.907744|26.091768|9.599929|10.910123|7.872024|4.982067|4.374606|7.212144|11.395519|4.314474|0.098107|4.327385|3.372435|23.093930|4.721865|5.802185|4.019358|3.280752|2.785393|2.374958|2.454126|5.236102|0.079837|0.080565|0.077596|0.098118|0.144460|0.115300|0.237516|0.151856|0.231256|0.500000| |2.005927|2.368891|2.693080|3.333142|3.504236|2.870683|2.437046|2.756547|6.093462|6.448310|11.933511|8.571077|17.841025|8.687326|8.033104|7.947757|4.121977|0.109813|3.408632|2.737291|19.031351|4.342200|4.287647|3.495308|6.457691|5.799192|4.140775|3.858555|8.211709|0.053069|0.052316|0.054548|0.070575|0.104268|0.060582|0.078315|0.066284|0.081237|0.116049|0.500000| |1.792813|2.069530|2.137710|2.468361|2.857328|2.713304|2.290749|3.019764|4.748027|3.531114|5.309732|4.448141|4.134940|5.028927|9.191416|7.943829|8.748868|0.215857|17.596506|8.756864|37.457467|7.588725|7.561608|5.569994|4.357369|3.626476|3.183126|3.394290|7.310711|0.047403|0.049281|0.047118|0.054288|0.068288|0.060334|0.097227|0.074832|0.086044|0.111039|0.094962|0.500000| |2.027235|2.381197|2.416302|2.813607|3.431029|3.357442|2.732596|4.002008|5.836587|4.038243|5.780226|4.977706|4.149127|4.753657|9.608879|10.034309|8.840874|0.174479|17.615338|8.807896|44.457815|7.849794|9.896887|6.891118|3.838338|3.127765|2.762062|2.995871|6.567634|0.053837|0.055613|0.052383|0.060010|0.075623|0.072211|0.134110|0.096876|0.116749|0.148303|0.093763|0.301957|0.500000| |1.530638|1.723243|1.745658|1.953889|2.223751|2.187366|1.904665|2.475350|3.519258|2.584145|4.026663|3.102496|3.012712|3.671031|6.133816|5.219881|6.648999|0.194309|8.719365|17.612443|57.574016|12.980101|9.864116|5.833829|3.575738|3.046714|2.944622|3.340966|6.865859|0.041168|0.042210|0.040217|0.044762|0.053627|0.051407|0.076714|0.063931|0.071977|0.080890|0.072452|0.216505|0.173140|0.500000| |1.675365|1.892624|1.882580|2.095070|2.435546|2.470962|2.138023|2.910730|3.808447|2.670096|4.092437|3.092854|2.835858|3.271017|5.638473|5.307100|5.618537|0.139951|8.652386|17.631690|57.136136|10.334014|12.638709|5.435184|2.999785|2.569616|2.427242|2.685437|5.536828|0.045055|0.046565|0.043507|0.047707|0.056350|0.058405|0.092760|0.075930|0.083882|0.089981|0.068130|0.195135|0.217892|0.299353|0.500000| |1.936082|2.258776|2.292226|2.655763|3.207167|3.139365|2.578719|3.733314|5.416650|3.900983|5.692774|4.902902|4.303168|5.068162|9.786868|9.297388|8.786834|0.174512|6.685265|5.868839|57.378613|9.816426|12.869970|17.627603|4.172407|3.225667|2.948684|3.409732|7.866480|0.052808|0.051973|0.050064|0.057217|0.071731|0.068425|0.110007|0.091671|0.122491|0.132075|0.097709|0.137121|0.193738|0.130812|0.137414|0.500000| |1.665794|1.905238|1.956279|2.237147|2.577424|2.475632|2.108424|2.787238|4.232714|3.234118|4.978888|4.116549|4.112240|5.282752|8.850510|6.970757|8.659412|0.219322|5.596165|5.415508|57.001166|12.605429|10.341603|17.637157|4.981627|3.738698|3.599502|4.525783|10.953595|0.045526|0.044716|0.043711|0.049884|0.061865|0.056029|0.080994|0.070207|0.087745|0.096719|0.096073|0.124069|0.138725|0.136143|0.120075|0.297998|0.500000| |1.547673|1.757590|1.925476|2.233960|2.333750|2.054134|1.809797|2.045405|3.771148|3.336861|5.896908|4.159658|5.813091|6.450627|6.207538|5.180635|3.823202|0.117383|3.201652|2.703755|18.197664|4.417499|3.927238|3.122525|8.832162|17.804290|8.445096|5.855055|10.449991|0.041153|0.041273|0.042269|0.051341|0.067147|0.046459|0.059406|0.051051|0.059263|0.076369|0.173217|0.094142|0.081342|0.076411|0.066158|0.080302|0.088507|0.500000| |1.292511|1.438216|1.538563|1.731800|1.815214|1.658531|1.488075|1.686202|2.837920|2.365794|4.127759|2.822560|3.479498|4.068836|4.542566|3.779764|3.192975|0.103304|2.689301|2.470268|17.305507|4.493956|3.693214|2.817533|5.844302|8.451730|17.807774|8.832155|10.450469|0.034805|0.034674|0.035229|0.041165|0.050789|0.038941|0.048621|0.043046|0.049185|0.058610|0.098108|0.076915|0.067019|0.072487|0.060417|0.070382|0.084021|0.193062|0.500000| |1.312037|1.463455|1.538462|1.729268|1.861817|1.736872|1.544479|1.820172|2.934256|2.379014|3.998155|2.900911|3.402344|4.290998|5.198267|4.140688|4.018038|0.136963|3.172970|3.058569|23.101550|6.392256|4.716439|3.802221|6.033407|5.816223|8.611821|17.840084|16.506138|0.035640|0.035250|0.035336|0.040604|0.049643|0.040808|0.052469|0.046643|0.054161|0.062304|0.089419|0.085831|0.077073|0.090719|0.072501|0.089947|0.123027|0.123088|0.195066|0.500000| 1627.861976 -9254.111257 3472.267914 -189.615556 -4343.596924 2713.780544 -1629.816380 2.001201 40B1880000000000 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