Version2.1 2021-01-15T05:26:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 17-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@](COc1ccccc1)(c2ccc3c(c2)CN(CCO3)Cc4nc5ccccc5s4)O C59706019 RHF 6-31G(d) (6D,7F) C[C@@](COc1ccccc1)(c2ccc3c(c2)CN(CCO3)Cc4nc5ccccc5s4)O C01[X(C26H26N2O3S1)] 168 C1 536 C[C@](c1ccc2c(c1)CN(CCO2)Cc1nc2c(s1)cccc2)(COc1ccccc1)O C[C@](c1ccc2c(c1)CN(CCO2)Cc1nc2c(s1)cccc2)(COc1ccccc1)O C[C@@](O)(COc1ccccc1)c2ccc3OCCN(Cc4sc5ccccc5n4)Cc3c2 InChIKey=VTTWVQHAUQBSFU-AREMUKBSSA-N InChI=1S/C26H26N2O3S/c1-26(29,18-31-21-7-3-2-4-8-21)20-11-12-23-19(15-20)16-28(13-14-30-23)17-25-27-22-9-5-6-10-24(22)32-25/h2-12,15,29H,13-14,16-18H2,1H3/t26-/m1/s1 InChI=1/C26H26N2O3S/c1-26(29,18-31-21-7-3-2-4-8-21)20-11-12-23-19(15-20)16-28(13-14-30-23)17-25-27-22-9-5-6-10-24(22)32-25/h2-12,15,29H,13-14,16-18H2,1H3/t26-/m1/s1 C[C@@](COc1ccccc1)(c2ccc3c(c2)CN(CCO3)Cc4nc5ccccc5s4)O C01[X(C26H26N2O3S1)] 168 C01 536 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0.509493 0.535175 0.536119 0.448920 -1730.179528 -1730.153846 -1730.152901 -1730.240100 2.924669D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE C[C@@](COc1ccccc1)(c2ccc3c(c2)CN(CCO3)Cc4nc5ccccc5s4)O C59706019 RHF 6-31G(d) (6D,10F) C1 446.166415 |X|Y|Z| 46.399345 35.981580 154.911491 63.712587 30 6 7 8 16 25 2 2 1 |36.858105| |12.426937|36.858105| |7.511090|12.425943|36.858105| |6.578460|8.038318|13.539281|73.516695| |4.569782|5.200485|7.948766|25.025923|36.858105| |3.862464|4.076344|5.237753|14.559012|13.683026|36.858105| |3.044375|3.191745|3.973992|9.409699|7.937706|13.818113|36.858105| |2.768768|2.964913|3.774232|8.193301|6.845483|7.920886|13.703358|36.858105| |3.000562|3.325994|4.495907|9.239442|7.949557|6.898870|7.980569|13.804465|36.858105| |3.780692|4.380282|6.687876|13.987349|13.751121|7.923677|6.870951|7.896468|13.699719|36.858105| |7.530864|12.477665|7.660088|9.140775|3.913531|3.160727|2.627380|2.533273|2.875261|3.633955|36.858105| |6.191222|7.505947|6.145386|7.675425|3.506710|2.854760|2.438309|2.401672|2.752420|3.411186|13.706846|36.858105| |4.352166|4.994984|4.365078|5.915361|2.847464|2.388894|2.099791|2.095606|2.384233|2.844200|7.901390|13.774594|36.858105| |3.742416|4.414186|3.798351|5.321362|2.583576|2.204236|1.950640|1.942036|2.186026|2.569372|6.830500|7.948110|13.778088|36.858105| |3.965420|4.974024|4.070321|5.723123|2.725887|2.329856|2.038722|2.005569|2.241561|2.654193|7.836684|6.850019|7.919339|13.718803|36.858105| |5.240193|7.500993|5.423325|7.292006|3.294119|2.760111|2.347114|2.271589|2.542904|3.103160|13.712706|7.995817|6.924310|7.983668|13.718752|36.858105| |3.130580|3.770644|3.230444|4.809072|2.357503|2.067577|1.838889|1.810910|1.995992|2.303668|4.999848|4.436347|5.011990|7.526270|12.580288|7.568356|36.858105| |2.782499|3.148255|2.693542|4.126039|2.042624|1.826219|1.638061|1.607539|1.749102|1.987504|3.987211|3.731594|4.305502|6.115887|7.628705|5.329222|13.043964|53.358707| |2.492426|2.760945|2.437436|3.737076|1.879979|1.682240|1.525719|1.512513|1.651010|1.858185|3.477803|3.495022|4.284637|6.051299|6.048519|4.270459|7.851958|17.845809|36.858105| |2.702114|2.947687|2.598787|3.918290|1.963100|1.740778|1.574695|1.566060|1.721561|1.949547|3.834260|4.151157|5.593033|8.070773|6.360014|4.441464|6.289746|10.464934|12.569064|36.858105| |2.973879|3.357274|3.015214|4.406038|2.203243|1.916061|1.727448|1.733012|1.936047|2.218857|4.592903|5.257286|8.093735|14.013771|7.954723|5.229340|6.605070|8.527984|7.785544|13.484489|73.516695| |2.430723|2.714250|2.361137|3.724475|1.866462|1.696646|1.533336|1.499692|1.613061|1.809224|3.228532|2.971246|3.265776|4.208725|5.107552|4.145903|7.902923|17.974474|7.931545|5.086053|7.653307|36.858105| |2.228902|2.397500|2.084222|3.345164|1.684053|1.550860|1.407653|1.370655|1.460038|1.623777|2.773568|2.603134|2.835656|3.469172|3.931755|3.366388|5.087845|10.477457|6.219506|4.441986|6.396972|12.602311|36.858105| |2.276252|2.388773|2.057191|3.301545|1.656222|1.527192|1.383975|1.344538|1.430142|1.591847|2.768218|2.649535|2.903558|3.484274|3.787620|3.265980|4.489919|9.064009|5.945993|4.674292|6.455545|7.686783|15.066400|53.358707| |2.017016|2.078449|1.813031|2.958530|1.497886|1.397215|1.274562|1.236098|1.304260|1.438111|2.338309|2.251648|2.425391|2.796006|2.977652|2.669794|3.394568|6.117599|4.248704|3.589413|5.167728|5.198008|8.673097|18.662412|36.858105| |1.942849|1.958283|1.712364|2.810770|1.426510|1.336890|1.222073|1.183627|1.244585|1.367848|2.179513|2.132054|2.286181|2.558834|2.648513|2.415647|2.875730|4.937328|3.562245|3.243852|4.721329|3.873500|5.411745|10.524645|13.689277|36.858105| |1.727885|1.732485|1.534165|2.547557|1.303992|1.232358|1.133540|1.097577|1.147391|1.251274|1.892951|1.851534|1.962597|2.159566|2.230379|2.070253|2.406976|3.965294|2.872442|2.642777|3.970752|3.149328|4.167742|7.024222|7.990184|13.823522|36.858105| |1.608758|1.628668|1.454494|2.428731|1.250000|1.185872|1.095019|1.061057|1.106360|1.201265|1.765833|1.711808|1.804330|1.992232|2.083130|1.942755|2.288337|3.720181|2.664625|2.394174|3.657064|3.069588|4.055924|6.247807|6.889677|7.893232|13.635374|36.858105| |1.647555|1.692928|1.512344|2.518650|1.295543|1.225949|1.131096|1.097197|1.146338|1.246457|1.843522|1.768616|1.866732|2.093227|2.226410|2.062918|2.517023|4.136890|2.907217|2.516083|3.843644|3.596511|4.962137|7.107962|7.853203|6.776039|7.887254|13.806755|36.858105| |1.833956|1.905274|1.684841|2.775922|1.417173|1.330145|1.220170|1.184251|1.244503|1.363140|2.109736|2.012439|2.143535|2.457548|2.650241|2.410507|3.081068|5.311458|3.647960|3.029542|4.525420|4.852621|7.765625|11.032000|13.687450|7.906543|6.927729|8.026014|13.721220|36.858105| |1.895414|2.021661|1.796052|2.943877|1.503606|1.404014|1.287082|1.252895|1.322175|1.451414|2.254586|2.115560|2.255113|2.648310|2.950807|2.651849|3.653944|6.321365|4.115376|3.197165|4.862740|6.765985|10.776428|10.047043|7.440388|4.887156|4.255392|4.689132|6.703003|10.905324|388.023441| |7.958261|13.544797|8.008884|12.482972|4.798333|4.015222|3.142584|2.854808|3.102476|3.939699|8.030016|5.176580|3.986316|3.862970|4.683683|7.104603|3.846946|4.348994|2.705107|2.761556|5.410262|2.853247|2.506131|3.338606|2.139975|1.991257|1.768563|1.680310|1.763608|1.987996|15.209510|73.516695| |17.577183|8.811987|6.859666|13.160822|5.074938|4.485140|3.414018|2.992140|3.154192|3.943347|5.492426|4.657743|3.512440|3.107413|3.306918|4.226381|2.731558|3.334957|2.203345|2.348916|4.539799|2.194317|2.029967|2.807025|1.855143|1.793067|1.614437|1.513753|1.548370|1.706498|12.527043|12.777303|0.500000| |17.588590|8.867054|5.495656|8.776245|3.684495|3.250087|2.640948|2.410959|2.575437|3.134564|6.921919|5.688433|4.266218|3.799118|4.087452|5.316519|3.261335|4.047452|2.627413|2.838006|5.395271|2.598168|2.415769|3.403109|2.211422|2.138956|1.888287|1.744145|1.779833|1.988951|14.466853|12.841725|0.300461|0.500000| |17.575324|8.718995|6.771240|10.216273|4.306325|3.618584|2.931213|2.723714|2.985910|3.730496|6.776249|6.710564|4.630918|3.754186|3.747214|4.652445|2.936047|3.597489|2.434806|2.708023|5.357146|2.288242|2.111991|2.961709|1.935408|1.882273|1.676280|1.552844|1.579973|1.751848|12.770419|10.120429|0.301804|0.300794|0.500000| |6.848791|8.766155|17.576869|16.508773|7.032393|4.766489|3.795236|3.735207|4.572825|6.723173|6.862250|6.634020|4.631961|3.800197|3.826881|4.771700|3.013007|3.481659|2.376028|2.594024|5.420231|2.223530|1.980323|2.685648|1.745117|1.662170|1.490767|1.406992|1.454112|1.614267|12.127050|10.177692|0.169980|0.140207|0.201773|0.500000| |5.498030|8.877255|17.578720|16.522160|7.067142|4.777143|3.805347|3.749366|4.598502|6.778691|7.153258|5.685635|4.322749|3.925958|4.311127|5.681472|3.471545|3.819697|2.530474|2.656991|5.560327|2.464762|2.134771|2.824931|1.819238|1.700204|1.523048|1.453424|1.523239|1.703171|13.105469|12.878834|0.140471|0.123840|0.139565|0.299749|0.500000| |4.058091|4.108050|4.860361|13.477620|8.951306|17.731205|8.888988|5.626504|4.966686|5.655272|3.121108|2.776843|2.322319|2.157314|2.300661|2.744400|2.051203|2.486796|1.670761|1.721973|3.331176|1.706881|1.571121|2.111870|1.424573|1.366055|1.261021|1.213007|1.251986|1.356053|10.136651|7.471714|0.137380|0.096077|0.102642|0.120144|0.120193|0.500000| |2.734169|2.803635|3.324396|7.611334|5.650640|8.968203|17.712972|8.896277|5.662367|4.950629|2.338452|2.175385|1.896514|1.775618|1.856895|2.118466|1.693982|2.075372|1.421381|1.460577|2.819789|1.439106|1.331225|1.783448|1.214771|1.168164|1.089048|1.054439|1.087254|1.166971|8.722855|4.994112|0.085605|0.067249|0.072990|0.088253|0.088415|0.214747|0.500000| |2.399019|2.541409|3.121681|6.502959|4.938386|5.637947|8.880054|17.726224|8.915232|5.624843|2.223862|2.130414|1.891769|1.764765|1.813517|2.022545|1.656086|2.017276|1.402947|1.448830|2.834420|1.390925|1.277149|1.704843|1.157395|1.110373|1.034192|1.002259|1.035399|1.112813|8.359342|4.380108|0.071421|0.059028|0.065941|0.086568|0.086853|0.123732|0.213974|0.500000| |2.679193|2.971511|3.901563|7.455329|5.661114|4.965079|5.659526|8.934184|17.712416|8.945638|2.671786|2.611889|2.312046|2.125030|2.153346|2.392459|1.929913|2.306830|1.616263|1.687912|3.387751|1.562814|1.413448|1.882110|1.262000|1.204168|1.111482|1.072928|1.111982|1.205986|9.120794|4.906226|0.076615|0.064818|0.074998|0.112982|0.113608|0.107752|0.124232|0.214754|0.500000| |3.856796|4.654599|7.416404|12.493499|8.873366|5.628445|4.954683|5.643645|8.932027|17.762823|4.053840|3.894082|3.235108|2.882982|2.939416|3.415386|2.508364|2.908071|2.009692|2.127383|4.390279|1.919568|1.707037|2.275407|1.498911|1.421385|1.293554|1.239009|1.287650|1.415315|10.752899|7.134554|0.106583|0.088846|0.107694|0.223532|0.226230|0.124124|0.107547|0.124188|0.217163|0.500000| |6.533608|6.928717|6.289834|8.015449|3.702915|2.997000|2.558806|2.526190|2.907431|3.618236|8.869904|17.715086|8.990828|5.668580|4.940272|5.656531|3.548057|4.216018|2.961704|3.495053|7.574533|2.551424|2.288654|3.192493|2.036770|1.957466|1.720594|1.590686|1.629725|1.830095|13.516833|8.276780|0.137929|0.156471|0.227041|0.213794|0.150673|0.080432|0.063136|0.062041|0.076453|0.114716|0.500000| |3.755840|4.069233|3.743087|5.261176|2.604736|2.211873|1.974193|1.988020|2.257790|2.642641|5.620818|8.881979|17.731280|8.983162|5.653454|4.979848|4.096668|5.065047|3.916130|5.297769|13.245407|2.904808|2.588343|3.648697|2.280079|2.182681|1.887833|1.729683|1.773738|2.015853|14.874563|5.882480|0.086701|0.101956|0.114820|0.114008|0.102173|0.059493|0.049748|0.050280|0.061527|0.083320|0.215902|0.500000| |4.921528|7.012794|5.128175|7.343030|3.311432|2.824977|2.390267|2.283853|2.519650|3.052501|8.972365|5.683829|4.983002|5.674237|8.950890|17.773443|7.056931|6.868818|3.882502|3.797579|7.499401|4.237649|3.418681|4.405337|2.671223|2.390296|2.064920|1.961274|2.102652|2.455935|19.542329|14.882064|0.115891|0.140616|0.116067|0.119434|0.151925|0.079064|0.060266|0.056472|0.065285|0.091042|0.124390|0.108054|0.500000| |3.170184|3.873515|3.287647|4.987832|2.432497|2.148661|1.901361|1.855813|2.029592|2.343540|4.846862|4.033782|4.221681|5.624686|9.037555|7.493504|17.621238|12.520439|5.732174|4.698952|8.611545|7.726338|4.994687|5.804286|3.308005|2.782716|2.360059|2.275942|2.529341|3.084234|26.671492|7.489684|0.077976|0.092048|0.080453|0.082820|0.098846|0.059644|0.048769|0.047045|0.054081|0.069986|0.091541|0.096922|0.232999|0.500000| |2.799175|3.375274|3.044774|4.550298|2.279837|1.996764|1.797440|1.792559|1.988335|2.273887|4.344770|4.015994|4.618081|6.696102|8.908121|5.985899|17.428009|12.278195|7.341613|5.842021|11.618839|6.656944|4.430634|5.259372|3.033359|2.591822|2.210822|2.126949|2.344396|2.824077|24.086819|6.050768|0.068857|0.079119|0.073993|0.079808|0.092957|0.054438|0.045931|0.045760|0.054001|0.069360|0.091345|0.108708|0.155667|0.303148|0.500000| |2.272181|2.456745|2.174690|3.393740|1.717373|1.554466|1.416670|1.400565|1.515913|1.691170|2.993371|3.010724|3.582245|4.653802|4.633732|3.555445|5.696629|12.538180|17.622957|9.056150|10.156359|7.535315|7.233611|10.033344|5.149323|4.219465|3.316242|3.045355|3.330381|4.276847|33.107785|4.311554|0.056394|0.067081|0.061773|0.059017|0.062077|0.043090|0.036891|0.036252|0.041222|0.050348|0.072714|0.093498|0.092108|0.128943|0.147890|0.500000| |2.303573|2.582380|2.343555|3.602093|1.835317|1.641172|1.499838|1.498826|1.641803|1.836048|3.205728|3.229112|3.931557|5.406312|5.369964|3.890514|7.144834|12.277224|17.410706|8.915777|12.706781|6.845441|5.207065|6.409354|3.620375|3.066569|2.562963|2.433646|2.675062|3.277952|27.133759|4.508500|0.057140|0.066273|0.062669|0.063593|0.068634|0.044973|0.038781|0.038753|0.044969|0.055394|0.076866|0.101448|0.099482|0.148806|0.223814|0.300962|0.500000| |2.909010|3.086536|2.647548|4.007448|1.986124|1.767932|1.589293|1.567220|1.712950|1.946697|4.009910|4.354008|5.713067|7.553950|6.142676|4.543326|5.659422|9.616910|8.888438|17.580879|16.486832|4.822881|4.485182|6.884810|3.859891|3.579785|2.851936|2.520588|2.605143|3.137706|22.657112|5.109847|0.069556|0.086877|0.081142|0.073402|0.073623|0.048955|0.041037|0.040183|0.046319|0.058565|0.102190|0.149069|0.107528|0.123990|0.136052|0.214747|0.174162|0.500000| |2.397397|2.571917|2.322324|3.547834|1.802992|1.609564|1.470032|1.469755|1.612069|1.805077|3.229329|3.557912|4.688255|5.951563|4.746479|3.586010|4.746963|7.646645|8.944153|17.602194|16.978869|4.230560|3.893468|5.631252|3.345321|3.100743|2.568823|2.325401|2.416958|2.853861|20.983749|4.274608|0.058666|0.069368|0.067551|0.065149|0.065814|0.044114|0.038002|0.038002|0.044199|0.054614|0.086488|0.132720|0.087105|0.104686|0.129879|0.222631|0.214906|0.300212|0.500000| |2.537564|2.866594|2.472654|3.932727|1.960086|1.787403|1.607221|1.561546|1.672837|1.881561|3.336543|2.957949|3.131817|3.928448|5.022166|4.370051|7.602476|12.552502|5.731840|4.199087|6.745622|17.575643|9.099766|8.420740|4.587537|3.518329|2.937666|2.904629|3.408028|4.456753|44.531526|5.545830|0.064065|0.075504|0.065188|0.063589|0.071978|0.050209|0.041936|0.040120|0.044745|0.055093|0.070623|0.076388|0.131821|0.254463|0.172776|0.148083|0.143987|0.113733|0.097994|0.500000| |2.194246|2.459067|2.198047|3.484183|1.770857|1.612990|1.471148|1.449435|1.560547|1.735577|2.889554|2.698815|2.981757|3.791872|4.426252|3.620274|6.691696|12.213389|7.226263|4.621539|7.148577|17.407729|8.964937|8.052945|4.474357|3.424551|2.885327|2.880653|3.409243|4.448241|46.415693|4.572660|0.055540|0.064101|0.057822|0.057800|0.064424|0.044807|0.038389|0.037521|0.042284|0.051243|0.065119|0.074948|0.102403|0.179616|0.183413|0.192994|0.204753|0.115991|0.111994|0.303609|0.500000| |2.057445|2.050420|1.781904|2.910394|1.471198|1.374250|1.252847|1.213232|1.278501|1.409753|2.298067|2.277713|2.456668|2.723535|2.764421|2.516410|2.914291|4.979193|3.656428|3.490344|5.024277|3.684739|4.829184|9.531543|8.917432|17.736226|8.876033|5.609537|4.903016|5.636698|28.883837|3.655779|0.052373|0.063327|0.055791|0.048341|0.048797|0.038998|0.033204|0.031559|0.034338|0.040775|0.058215|0.065548|0.068114|0.077143|0.072426|0.119143|0.085884|0.110933|0.092864|0.092703|0.089642|0.500000| 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