Version2.1 2021-01-08T18:14:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cccc2c1nc(s2)N(C[C@H]3CCCO3)C(=O)CCS(=O)(=O)Cc4ccccc4 C10621642 RHF 6-31G(d) (6D,7F) COc1cccc2c1nc(s2)N(C[C@H]3CCCO3)C(=O)CCS(=O)(=O)Cc4ccccc4 C01[X(C23H26N2O5S2)] 168 C1 540 COc1cccc2c1nc(s2)N(C(=O)CCS(=O)(=O)Cc1ccccc1)C[C@H]1CCCO1 COc1cccc2c1nc(s2)N(C(=O)CCS(=O)(=O)Cc1ccccc1)C[C@H]1CCCO1 COc1cccc2sc(nc12)N(C[C@H]3CCCO3)C(=O)CC[S](=O)(=O)Cc4ccccc4 InChIKey=NGFIQEZATBRDLM-GOSISDBHSA-N InChI=1S/C23H26N2O5S2/c1-29-19-10-5-11-20-22(19)24-23(31-20)25(15-18-9-6-13-30-18)21(26)12-14-32(27,28)16-17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3/t18-/m1/s1 InChI=1/C23H26N2O5S2/c1-29-19-10-5-11-20-22(19)24-23(31-20)25(15-18-9-6-13-30-18)21(26)12-14-32(27,28)16-17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3/t18-/m1/s1 COc1cccc2c1nc(s2)N(C[C@H]3CCCO3)C(=O)CCS(=O)(=O)Cc4ccccc4 C01[X(C23H26N2O5S2)] 168 C01 540 COc1cccc2c1nc(s2)N(C(=O)CCS(=O)(=O)Cc1ccccc1)C[C@H]1CCCO1 CO[C]1[CH][CH][CH][C]2[C]1N=C(S2)N(C(=O)CC[S]([O])([O])C[C]1[CH][CH][CH][CH][CH]1)C[C@H]1CCCO1 CO[C]1[CH][CH][CH][C]2SC(=N[C]12)N(C[C@H]3CCCO3)C(=O)CC[S]([O])([O])C[C]4[CH][CH][CH][CH][CH]4 InChIKey=NGFIQEZATBRDLM-GOSISDBHSA-N InChI=1S/C23H26N2O5S2/c1-29-19-10-5-11-20-22(19)24-23(31-20)25(15-18-9-6-13-30-18)21(26)12-14-32(27,28)16-17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3/t18-/m1/s1 InChI=1/C23H26N2O5S2/c1-29-19-10-5-11-20-22(19)24-23(31-20)25(15-18-9-6-13-30-18)21(26)12-14-32(27,28)16-17-7-3-2-4-8-17/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3/t18-/m1/s1 3503.3916701058 -2164.2674987 1-A 24801.4011 125 415 540 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.17517 -91.96972 -20.58726 -20.55476 -20.54386 -20.54383 -20.53912 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11.19685
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68.788514 27 6 7 8 16 22 2 1 2
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|2.737744|5.917461|3.335805|2.772565|2.648709|2.938710|3.661140|4.034105|7.201797|5.950787|30.566351|10.294544|12.496857|36.858105| |2.884716|6.239783|3.374302|2.754530|2.567969|2.787498|3.456940|3.977721|7.332852|5.624537|27.624883|9.775403|8.880706|17.508744|0.500000| |2.298561|4.757844|2.673336|2.313603|2.239514|2.452903|2.907299|3.088257|5.073282|4.096318|23.861087|6.718075|7.457233|12.467480|0.245054|36.858105| |2.375507|4.828142|2.666902|2.324901|2.219518|2.371962|2.748997|2.966533|4.695733|3.557574|21.210194|5.322063|5.100565|8.055455|0.190490|12.463448|36.858105| |2.781891|5.781390|3.242808|2.792368|2.650049|2.836289|3.328770|3.636788|5.677138|4.185425|24.901846|5.798075|5.325027|8.183846|0.184443|7.995751|12.420442|36.858105| |3.074694|6.735362|3.858734|3.186099|3.022185|3.334011|4.162263|4.650494|7.896602|6.035882|32.498476|8.374744|7.963382|13.560501|0.258855|8.197926|8.072776|13.493726|73.516695| |2.764331|6.085071|3.509908|2.888958|2.792123|3.177734|4.102731|4.462019|8.461407|8.035440|37.267327|18.876855|7.566581|5.459868|0.161114|4.035222|3.269051|3.388270|7.889250|36.858105| |2.897618|6.374583|3.689829|3.040843|2.925652|3.302378|4.224522|4.625353|8.333904|7.164918|36.160342|11.531809|5.284740|4.204207|0.124587|3.255655|2.775203|2.922740|6.575425|15.937505|73.516695| |2.345279|4.950469|2.785137|2.364902|2.289825|2.548749|3.116216|3.331266|5.843653|5.071850|27.203375|10.489689|6.536191|5.103538|0.154585|4.157334|3.254318|3.151817|6.924390|12.521021|14.302156|36.858105| |2.201628|4.533426|2.511774|2.165050|2.084998|2.274925|2.699376|2.891798|4.838038|3.927004|22.373104|6.894419|4.309694|3.701644|0.113599|3.183456|2.647573|2.567668|5.398793|7.640201|12.601646|12.487276|36.858105| |1.865072|3.737185|2.059422|1.814383|1.755636|1.894121|2.184914|2.308887|3.722788|2.968852|17.803003|5.010094|3.493638|3.165009|0.095821|2.940965|2.463441|2.302030|4.631641|4.669867|7.601772|7.038455|10.683068|388.023441| |1.712357|3.424161|1.921568|1.716180|1.687713|1.839770|2.105707|2.169172|3.438406|2.809110|17.537137|4.733199|3.417834|3.001234|0.087036|2.869286|2.370964|2.207774|4.412353|4.220405|6.779353|6.101461|7.293166|94.060691|73.516695| |1.884756|3.755289|2.035006|1.783730|1.707088|1.822779|2.099770|2.254275|3.654640|2.849891|16.788094|4.783385|3.475653|3.353836|0.104789|3.196341|2.696168|2.449356|4.839622|4.213304|6.680278|6.092593|7.290958|94.053621|13.608750|73.516695| |1.741243|3.421512|1.874266|1.673309|1.615592|1.719125|1.944304|2.052608|3.213242|2.491049|15.363964|3.955344|2.698068|2.496150|0.075205|2.325171|2.030334|1.931047|3.822919|3.595653|6.371714|4.558951|6.787895|75.563481|12.863123|12.862644|36.858105| |1.545733|2.997055|1.641623|1.482912|1.436499|1.520074|1.696022|1.777877|2.738385|2.111718|13.291937|3.301259|2.325771|2.194518|0.065395|2.107179|1.863108|1.751626|3.395126|2.859186|4.995062|3.523208|4.554718|49.448920|10.622026|10.625162|12.619314|36.858105| |1.508849|2.898493|1.570864|1.419749|1.365757|1.432243|1.590991|1.681476|2.581482|1.961064|12.284557|3.033478|2.162747|2.098357|0.063088|2.037947|1.831787|1.708879|3.267017|2.568985|4.464766|3.102478|3.814107|38.337340|8.063597|9.916244|7.574634|13.716582|36.858105| |1.364582|2.599432|1.412882|1.288773|1.244521|1.301269|1.431832|1.503076|2.279641|1.729341|11.004032|2.643450|1.910794|1.866938|0.055473|1.843405|1.675157|1.557955|2.939384|2.186168|3.792367|2.580965|3.022343|28.630804|6.569156|7.462458|5.026527|7.918660|13.760845|36.858105| |1.275359|2.429234|1.332611|1.224065|1.191456|1.250372|1.368869|1.421563|2.139972|1.636458|10.579671|2.493577|1.809604|1.747326|0.051188|1.734379|1.571335|1.465860|2.763200|2.049388|3.559257|2.402397|2.774493|25.902237|6.391763|6.393811|4.441234|6.853110|7.939573|13.751015|36.858105| |1.297015|2.485658|1.374605|1.263495|1.237216|1.307203|1.433693|1.478002|2.226282|1.720616|11.200529|2.635666|1.901922|1.801786|0.052399|1.776805|1.591232|1.492660|2.839414|2.187413|3.809593|2.582321|3.022935|28.645728|7.465980|6.575283|5.026543|7.918714|6.880689|7.944601|13.750902|36.858105| |1.418974|2.743214|1.518756|1.386165|1.356118|1.440162|1.593541|1.646592|2.504753|1.948361|12.559692|3.021718|2.149896|2.007091|0.058672|1.949015|1.723618|1.623785|3.131365|2.570993|4.492929|3.104809|3.815268|38.372576|9.926879|8.073444|7.574580|13.716314|7.945676|6.880571|7.939479|13.760935|36.858105| |17.560505|16.445284|7.068281|6.739634|4.574274|3.725041|3.800878|4.761884|5.518205|3.233594|20.859746|3.708102|2.392611|2.450754|0.071315|2.079369|2.118937|2.437923|4.791422|2.610769|4.970057|2.219156|2.118096|12.762911|2.937988|3.189568|1.699078|1.508514|1.467868|1.329381|1.246444|1.270618|1.389884|0.500000| |17.650492|17.023961|5.903418|4.910906|3.613069|3.165890|3.409357|4.407836|5.656895|3.260997|19.823130|3.862479|2.537750|2.712607|0.081134|2.295179|2.388434|2.744697|5.320381|2.710920|5.022994|2.345343|2.224712|13.507346|3.067365|3.453370|1.781552|1.584474|1.559790|1.408876|1.307975|1.322037|1.444317|0.299879|0.500000| |17.558711|16.443117|7.050769|6.733528|4.567610|3.717283|3.790386|4.747225|5.507210|3.226522|20.797838|3.702160|2.477958|2.628782|0.075631|2.244978|2.363508|2.805406|5.368091|2.510770|4.593781|2.158263|2.009762|12.291503|2.849801|3.116438|1.608372|1.441431|1.410305|1.284482|1.205021|1.223945|1.331315|0.298844|0.299879|0.500000| |7.478855|12.532465|8.922300|17.767918|8.926141|5.640318|4.988888|5.646033|5.647045|3.431163|24.445524|3.762146|2.464088|2.470033|0.068820|2.104256|2.142237|2.538645|4.999885|2.536347|4.743322|2.128658|1.978416|11.963686|2.822880|2.957243|1.569067|1.400725|1.349675|1.230615|1.167864|1.200121|1.309747|0.224440|0.146136|0.225056|0.500000| |3.919629|7.456175|5.641896|8.923566|17.716919|8.984082|5.699161|4.965744|4.970997|3.333255|27.408853|3.641714|2.414640|2.320779|0.062505|2.008746|2.002914|2.358064|4.659034|2.423427|4.505764|2.034664|1.874359|11.395874|2.753327|2.770761|1.488296|1.334243|1.271429|1.165471|1.119616|1.161483|1.266254|0.113389|0.089150|0.113301|0.217833|0.500000| |3.117385|6.461906|4.878861|5.598859|8.906980|17.741606|8.826093|5.584819|5.754892|4.290082|43.949178|4.537488|2.982935|2.699790|0.070382|2.307894|2.217258|2.608489|5.355730|2.919178|5.356417|2.390627|2.142087|12.843394|3.160928|3.071118|1.643410|1.462201|1.373327|1.253841|1.212531|1.272084|1.397396|0.086402|0.074698|0.086241|0.124047|0.214787|0.500000| |2.308038|4.906583|2.852983|2.447857|2.424367|2.769859|3.422665|3.511440|6.072467|5.720287|32.044184|12.499266|17.657705|8.890506|0.203210|7.121165|4.641909|4.428187|10.279775|7.253675|8.916540|7.729598|4.790631|28.553059|7.217545|7.036733|2.959358|2.552526|2.347382|2.066981|1.965364|2.081329|2.368442|0.059525|0.062980|0.060884|0.060504|0.059684|0.073013|0.500000| |2.513294|5.442062|3.311597|2.851014|2.891221|3.428338|4.367418|4.264796|7.154731|7.253340|44.318061|12.486480|17.595448|8.953791|0.175714|6.603982|4.825684|5.305490|13.539458|5.810831|7.979153|4.990025|3.585624|21.324893|5.366252|5.236140|2.392293|2.096278|1.950018|1.746113|1.671524|1.760942|1.970725|0.064348|0.066880|0.067346|0.068940|0.070189|0.090443|0.304409|0.500000| |2.135045|4.362806|2.421063|2.105869|2.032928|2.209266|2.591426|2.758447|4.522889|3.625343|21.179688|6.101899|6.294154|8.695865|0.218162|17.580686|8.658749|5.698270|10.365173|3.940831|5.651725|4.374573|3.381430|23.148797|5.633367|6.513495|2.515355|2.297318|2.234852|2.017747|1.888322|1.926116|2.112211|0.054099|0.059857|0.057503|0.053671|0.051001|0.057989|0.189355|0.148550|0.500000| |2.139080|4.404513|2.532850|2.233826|2.208046|2.452152|2.876524|2.947130|4.702635|3.915100|24.268262|6.319764|7.170335|8.828699|0.174103|17.518075|8.803325|6.795049|12.314167|3.767426|5.459108|3.851613|2.970031|19.660174|4.954907|5.190544|2.201530|2.008953|1.925370|1.755791|1.673097|1.727452|1.888176|0.054294|0.058636|0.058419|0.056285|0.055342|0.065141|0.197849|0.202580|0.300880|0.500000| |2.408850|4.838545|2.599660|2.253350|2.116486|2.225503|2.566338|2.829540|4.499951|3.307174|19.361657|4.945778|4.458892|6.831956|0.190605|8.830438|17.555716|8.784695|11.638889|3.158369|4.823604|3.194541|2.658391|17.774849|4.190282|4.985043|2.073644|1.908666|1.900840|1.735991|1.611967|1.617000|1.747695|0.059421|0.068545|0.066216|0.058290|0.053176|0.057431|0.115123|0.112685|0.217953|0.174112|0.500000| |2.135215|4.256899|2.370952|2.114683|2.042190|2.175051|2.464344|2.601935|3.989409|3.034909|18.941890|4.471328|4.182310|5.728138|0.138171|8.669648|17.586035|8.692414|10.427923|2.807692|4.312300|2.824853|2.350458|15.889798|3.883936|4.325800|1.865185|1.735966|1.712189|1.584198|1.496149|1.512255|1.622376|0.053396|0.059472|0.059601|0.054586|0.051835|0.057220|0.109593|0.114835|0.193777|0.217231|0.301963|0.500000| |3.040550|6.224113|3.383834|2.904024|2.685661|2.790462|3.223304|3.630348|5.532978|3.847554|22.853118|5.141172|4.354238|6.222747|0.160378|5.808721|8.685673|17.587370|16.565812|3.108398|4.899374|2.873420|2.409154|15.367302|3.638010|4.108519|1.846524|1.678643|1.650990|1.507649|1.412217|1.429440|1.549831|0.072615|0.084236|0.086360|0.074388|0.066522|0.070422|0.102579|0.118092|0.128559|0.137701|0.222843|0.189264|0.500000| |2.598834|5.329795|3.080433|2.736045|2.661744|2.871630|3.292493|3.446942|5.128526|3.859354|24.673537|5.206528|4.742338|6.251589|0.139567|6.475406|8.730517|17.562730|16.660210|3.053679|4.751793|2.830942|2.332369|14.976707|3.651934|3.924117|1.784230|1.629184|1.583560|1.454268|1.379822|1.409782|1.526603|0.063989|0.070130|0.073916|0.069096|0.066426|0.074539|0.111519|0.141836|0.133113|0.177822|0.175105|0.220927|0.301375|0.500000| |2.128909|4.444320|2.547566|2.209399|2.181076|2.455007|2.960317|3.048162|5.145066|4.597728|26.704915|9.245712|6.514767|4.796206|0.134865|4.147392|3.169171|3.031448|6.544708|8.874095|11.185851|17.570700|8.876418|47.110736|12.297910|9.783405|4.272213|3.434368|2.977736|2.525598|2.404307|2.626284|3.146711|0.056221|0.058658|0.055132|0.055282|0.054270|0.065120|0.243078|0.145453|0.121889|0.111804|0.084484|0.077944|0.075511|0.077303|0.500000| |2.364320|4.966854|2.737473|2.311774|2.210899|2.427544|2.950156|3.219048|5.687348|4.731882|24.942018|9.546521|6.845000|6.011164|0.196232|4.925839|3.756960|3.504397|7.632425|8.844653|10.872737|17.592370|8.859677|47.087293|9.809637|12.261265|4.266380|3.431558|3.140695|2.622856|2.403480|2.526660|2.979324|0.061309|0.066486|0.060747|0.058205|0.054662|0.062905|0.226539|0.138785|0.150716|0.120330|0.104503|0.088730|0.088387|0.085158|0.303101|0.500000| |2.366186|4.861522|2.630754|2.243129|2.121669|2.278022|2.699270|2.974092|5.000263|3.863045|21.506519|6.457100|3.954875|3.577230|0.113624|3.035731|2.601236|2.547304|5.333289|6.921761|12.505727|8.803813|17.622456|57.539890|9.662986|12.048755|6.467863|4.363785|3.829049|3.003452|2.691120|2.857276|3.539134|0.063220|0.067263|0.059258|0.057266|0.052868|0.058886|0.116059|0.091628|0.088897|0.077268|0.073839|0.063793|0.067620|0.063685|0.173492|0.211523|0.500000| |2.128859|4.365704|2.460124|2.148871|2.095425|2.301392|2.707953|2.837579|4.618942|3.790668|22.626437|6.366683|3.891861|3.263711|0.096901|2.824787|2.380660|2.347639|4.919623|6.939981|12.983427|8.810024|17.635433|57.506243|12.033068|9.660384|6.471279|4.364022|3.539399|2.857196|2.690827|3.002967|3.828521|0.057645|0.059140|0.053984|0.054460|0.052518|0.060720|0.118284|0.093581|0.081728|0.074918|0.065656|0.059426|0.061303|0.060211|0.212276|0.173434|0.300939|0.500000| |1.842297|3.607536|1.949979|1.730713|1.652999|1.743312|1.973368|2.114551|3.318449|2.520567|15.314596|3.946467|2.650913|2.497884|0.076555|2.297249|2.034445|1.948009|3.857870|3.596898|6.513673|4.389538|6.537661|57.842661|9.659169|12.039026|17.596584|8.835476|7.129220|4.722636|3.975015|4.207327|5.649674|0.049966|0.052807|0.046931|0.045248|0.042223|0.045939|0.079046|0.064952|0.068625|0.059701|0.058302|0.051622|0.052272|0.049679|0.108954|0.116636|0.200348|0.166866|0.500000| |1.723018|3.389676|1.877042|1.686035|1.640314|1.753604|1.976639|2.063534|3.199184|2.500127|15.704514|3.925961|2.632363|2.384100|0.070778|2.202306|1.923983|1.854509|3.692796|3.599469|6.576739|4.391407|6.537049|57.848037|12.043722|9.659024|17.596708|8.835050|5.651185|4.207889|3.974902|4.721517|7.125543|0.047061|0.048581|0.044169|0.043817|0.042039|0.046793|0.079769|0.065654|0.065184|0.058617|0.054023|0.049236|0.049189|0.047984|0.116938|0.108877|0.166636|0.200426|0.300445|0.500000| |1.600489|3.071500|1.647411|1.479421|1.411433|1.473017|1.642078|1.755223|2.710844|2.036583|12.571867|3.146021|2.232774|2.199150|0.067145|2.121172|1.919811|1.789998|3.421736|2.667782|4.637814|3.206317|3.943786|37.929144|7.463489|10.721849|7.027193|8.912338|17.720015|8.926802|5.648798|4.956269|5.648604|0.043104|0.046305|0.041402|0.039130|0.036400|0.038994|0.066701|0.055448|0.064709|0.054973|0.055929|0.049522|0.048334|0.045717|0.083186|0.092012|0.114829|0.098725|0.214092|0.143405|0.500000| |1.331864|2.520914|1.363147|1.245349|1.198459|1.246399|1.366754|1.439854|2.175749|1.637278|10.412679|2.483298|1.803781|1.787379|0.053243|1.774955|1.632825|1.514933|2.833184|2.028965|3.517230|2.361389|2.706130|24.596291|5.607491|6.661481|4.099468|5.640389|8.930706|17.720227|8.909414|5.646848|4.956165|0.035993|0.038362|0.034904|0.033168|0.031235|0.033314|0.053771|0.045886|0.053953|0.046786|0.047320|0.043032|0.040951|0.039251|0.063786|0.067520|0.075843|0.070594|0.112106|0.096948|0.215689|0.500000| |1.193379|2.261264|1.241438|1.146227|1.117375|1.169528|1.272971|1.318360|1.970883|1.503133|9.792725|2.271903|1.658636|1.610766|0.046946|1.610698|1.471571|1.372471|2.567303|1.843204|3.201089|2.129141|2.404532|21.640878|5.411894|5.413449|3.551048|4.941598|5.646321|8.913034|17.716455|8.913025|5.646298|0.032421|0.033987|0.031445|0.030470|0.029272|0.031577|0.049797|0.042870|0.048564|0.043322|0.041921|0.039176|0.036804|0.036035|0.059413|0.059398|0.065002|0.064994|0.090491|0.090489|0.124208|0.214726|0.500000| |1.225505|2.344031|1.303582|1.205554|1.186924|1.255714|1.369638|1.401263|2.094990|1.624171|10.713590|2.471855|1.790567|1.688908|0.048648|1.672767|1.501279|1.412483|2.679040|2.030740|3.541761|2.363243|2.706892|24.613220|6.667188|5.613573|4.099486|5.640432|4.956236|5.646863|8.909397|17.720347|8.930860|0.033420|0.034564|0.032234|0.031825|0.031058|0.034113|0.054357|0.046511|0.050083|0.045569|0.042134|0.039858|0.037521|0.037296|0.067635|0.063843|0.070595|0.075828|0.096931|0.112073|0.107584|0.124092|0.214727|0.500000| |1.425044|2.766807|1.545348|1.414011|1.392703|1.488449|1.647079|1.686673|2.559305|2.011527|13.111953|3.122851|2.207861|2.023128|0.058566|1.952923|1.715252|1.627433|3.159903|2.671804|4.694440|3.210938|3.946109|37.990725|10.751097|7.475878|7.027150|8.912288|5.648639|4.956233|5.648764|8.926797|17.720319|0.038879|0.040037|0.037141|0.036977|0.036122|0.040293|0.067828|0.056560|0.058328|0.053029|0.047874|0.044849|0.042955|0.042707|0.092311|0.083305|0.098707|0.114806|0.143345|0.213870|0.124162|0.107583|0.124208|0.215691|0.500000|
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