Version2.0 2020-04-15T09:19:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 03-Apr-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc2c(c1)sc(n2)N3[C@@H](c4c(=O)c5cc(cc(c5oc4C3=O)C)C)c6cccc(c6)O C40045735 RHF 6-31G(d) (6D,7F) CCOc1ccc2c(c1)sc(n2)N3[C@@H](c4c(=O)c5cc(cc(c5oc4C3=O)C)C)c6cccc(c6)O C01[X(C28H22N2O5S1)] 168 C1 588 CCOc1ccc2c(c1)sc(n2)N1C(=O)c2c([C@H]1c1cccc(c1)O)c(=O)c1c(o2)c(C)cc(c1)C CCOc1ccc2c(c1)sc(n2)N1C(=O)c2c([C@H]1c1cccc(c1)O)c(=O)c1c(o2)c(C)cc(c1)C CCOc1ccc2nc(sc2c1)N3[C@H](c4cccc(O)c4)C5=C(Oc6c(C)cc(C)cc6C5=O)C3=O InChIKey=BALBZMRNZGEORA-HSZRJFAPSA-N InChI=1S/C28H22N2O5S/c1-4-34-18-8-9-20-21(13-18)36-28(29-20)30-23(16-6-5-7-17(31)12-16)22-24(32)19-11-14(2)10-15(3)25(19)35-26(22)27(30)33/h5-13,23,31H,4H2,1-3H3/t23-/m1/s1 InChI=1/C28H22N2O5S/c1-4-34-18-8-9-20-21(13-18)36-28(29-20)30-23(16-6-5-7-17(31)12-16)22-24(32)19-11-14(2)10-15(3)25(19)35-26(22)27(30)33/h5-13,23,31H,4H2,1-3H3/t23-/m1/s1 CCOc1ccc2c(c1)sc(n2)N3[C@@H](c4c(=O)c5cc(cc(c5oc4C3=O)C)C)c6cccc(c6)O C01[X(C28H22N2O5S1)] 168 C01 588 CCOc1ccc2c(c1)sc(n2)N1C(=O)c2c([C@H]1c1cccc(c1)O)c(=O)c1c(o2)c(C)cc(c1)C CCOc1ccc2c(c1)sc(n2)N1C(=O)c2c([C@H]1c1cccc(c1)O)c(=O)c1c(o2)c(C)cc(c1)C CCOc1ccc2nc(sc2c1)N3[C@H](c4cccc(O)c4)C5=C(Oc6c(C)cc(C)cc6C5=O)C3=O InChIKey=BALBZMRNZGEORA-HSZRJFAPSA-N InChI=1S/C28H22N2O5S/c1-4-34-18-8-9-20-21(13-18)36-28(29-20)30-23(16-6-5-7-17(31)12-16)22-24(32)19-11-14(2)10-15(3)25(19)35-26(22)27(30)33/h5-13,23,31H,4H2,1-3H3/t23-/m1/s1 InChI=1/C28H22N2O5S/c1-4-34-18-8-9-20-21(13-18)36-28(29-20)30-23(16-6-5-7-17(31)12-16)22-24(32)19-11-14(2)10-15(3)25(19)35-26(22)27(30)33/h5-13,23,31H,4H2,1-3H3/t23-/m1/s1 3824.4281219263 -1953.8793437 1-A 24685.6756 130 458 588 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|2.446974|2.971388|6.151938|4.578959|5.145018|7.724217|13.723681|8.112171|5.229920|52.186013|15.054159|53.358707| |1.963851|2.257881|4.607158|3.137925|3.230107|4.009150|5.435072|5.015854|3.687950|49.078664|13.761004|11.235645|53.358707| |1.802695|2.068975|4.099236|2.749263|2.938967|3.677016|4.556960|3.926245|3.058051|32.810557|7.668646|9.260416|17.629743|36.858105| |1.835098|2.122003|4.168052|2.808629|3.074940|3.923597|4.732780|3.898636|3.058243|30.519863|6.999453|9.702876|12.409788|17.629231|0.500000| |1.600520|1.800125|3.539214|2.306737|2.408896|2.871526|3.425361|3.144152|2.562028|26.983228|5.252772|6.163706|11.290143|12.621771|0.246031|36.858105| |1.440821|1.605911|3.104422|1.988250|2.088676|2.443503|2.786377|2.557085|2.157476|20.912898|3.788916|4.753616|6.932619|7.092678|0.175222|13.007947|36.858105| |1.411987|1.577483|3.015100|1.926959|2.056084|2.411921|2.679343|2.408366|2.052637|18.923421|3.427660|4.525035|5.878473|6.153225|0.167782|8.085142|15.894576|73.516695| |1.331462|1.465186|2.829885|1.785615|1.843780|2.105148|2.384451|2.259404|1.944721|18.711107|3.168555|3.906829|5.578291|4.869396|0.121868|7.801492|12.841109|14.278876|36.858105| |1.218656|1.332070|2.546027|1.588738|1.643810|1.853677|2.053038|1.946380|1.707376|15.690783|2.587641|3.278511|4.314065|3.699724|0.096649|5.079746|7.623664|11.824023|13.601764|36.858105| |1.141849|1.237473|2.361905|1.459541|1.495546|1.662890|1.832964|1.765807|1.569309|14.249029|2.271388|2.866238|3.695732|3.012789|0.078934|3.924777|5.059139|7.998266|7.892106|13.885943|36.858105| |1.154885|1.246686|2.394594|1.476223|1.495276|1.652680|1.838728|1.801339|1.603206|14.812772|2.308476|2.857178|3.761906|2.937261|0.075874|3.827585|4.492758|6.762670|6.910557|7.999655|13.562717|36.858105| |1.245520|1.348854|2.616098|1.622994|1.633345|1.813684|2.053143|2.029718|1.786559|17.167856|2.672076|3.221695|4.470166|3.391840|0.085540|4.594718|5.019783|7.053461|7.824396|6.799726|7.795894|13.851623|36.858105| |1.346842|1.474103|2.872395|1.806366|1.833368|2.071998|2.379502|2.317713|1.997553|19.852010|3.235413|3.849614|5.724633|4.501914|0.110152|6.927045|7.623330|9.399462|13.747129|7.941393|6.859462|8.053707|13.618414|36.858105| |1.469848|1.615643|3.192182|2.026048|2.034644|2.311437|2.729456|2.703771|2.287887|24.353805|3.958734|4.472796|7.375094|5.261933|0.123201|8.030852|6.617631|8.308873|7.917090|5.196421|4.600636|5.307764|8.129559|13.962391|73.516695| |1.604496|1.788846|3.558271|2.303649|2.340131|2.729512|3.313019|3.205477|2.619821|29.444718|5.279489|5.736316|11.476500|8.178728|0.172994|14.399781|7.874081|9.611118|7.064731|4.651307|3.880460|4.095302|5.377204|8.329947|25.660337|36.858105| |1.810597|2.035765|4.146062|2.734660|2.724903|3.201630|4.116639|4.139931|3.236582|43.061240|7.780248|7.241597|18.873559|8.002759|0.171059|8.226107|5.136349|7.255440|4.556208|3.413199|2.987100|3.167987|3.973182|5.176317|13.815288|12.800346|36.858105| |1.843549|2.049787|4.225694|2.751436|2.652313|3.016116|3.856863|4.170727|3.340803|46.940988|6.551302|6.235780|11.266871|5.395716|0.126432|5.508428|3.979113|5.833202|3.778427|2.967661|2.703668|2.945196|3.701268|4.459439|11.607504|7.902683|16.029098|73.516695| |1.244681|1.337995|2.608458|1.606573|1.592866|1.746465|1.983450|2.007018|1.784249|17.223110|2.562857|3.051871|4.173327|2.990898|0.075570|3.791701|3.794358|5.533425|4.998904|4.419511|4.964969|7.528260|12.624893|7.547292|12.262719|4.668433|3.816203|6.789212|36.858105| |1.052027|1.134316|2.147459|1.316425|1.351230|1.489314|1.617178|1.556916|1.401267|12.322254|1.939535|2.489194|3.066028|2.485536|0.066329|3.053285|3.796365|6.470234|4.998016|7.558243|12.611493|7.543789|4.998606|4.443331|5.993807|2.977732|2.419480|3.958036|3.770797|36.858105| |1.786224|2.053021|4.017524|2.679565|2.910189|3.631958|4.295098|3.638614|2.909277|28.489706|6.027076|8.168823|10.348392|12.500459|0.247055|7.552740|5.752598|9.919143|4.143641|3.354904|2.760614|2.647532|2.958938|3.749203|7.344236|5.578885|5.488793|7.467988|2.623776|2.339630|36.858105| |1.789547|2.039789|4.016015|2.652336|2.808692|3.391052|4.014980|3.590945|2.915452|28.736514|5.485788|7.025397|8.827926|7.497625|0.156462|5.808552|4.602180|7.663122|3.679228|3.037778|2.585592|2.532992|2.845854|3.498106|6.960111|5.012961|5.192404|7.485471|2.590724|2.207763|13.753997|36.858105| |1.723181|1.951944|3.775286|2.448403|2.610389|3.069876|3.429975|3.084053|2.615572|23.324075|4.083583|5.547691|6.032604|5.003823|0.117117|4.227865|3.722360|6.523902|3.101767|2.694786|2.333775|2.261894|2.469078|2.918910|5.567111|3.731968|3.780892|5.800337|2.261207|2.047787|7.955213|13.735521|36.858105| |1.659092|1.881985|3.569268|2.298572|2.509214|2.950993|3.151017|2.761000|2.385610|20.030579|3.505294|5.017017|5.077288|4.425633|0.110997|3.768937|3.526688|6.563189|2.904763|2.602390|2.240148|2.123485|2.263127|2.649318|4.891294|3.222599|3.176777|4.896240|2.048805|2.002819|6.848688|7.906178|13.796692|36.858105| |1.655558|1.891220|3.568541|2.315073|2.579053|3.103658|3.280226|2.782127|2.381543|19.952630|3.637139|5.388445|5.329731|5.032473|0.133046|4.152078|3.981980|7.844095|3.124282|2.799045|2.354973|2.192894|2.322287|2.758449|5.027473|3.365216|3.245540|4.896354|2.067666|2.102772|7.927819|6.871997|7.981611|13.735007|36.858105| |1.715849|1.973246|3.774111|2.488682|2.775315|3.446062|3.789332|3.141309|2.604149|23.048109|4.530899|6.730978|6.979236|7.612094|0.203158|5.613052|5.117822|10.109226|3.711910|3.185595|2.611278|2.434047|2.623781|3.226711|5.974544|4.210137|4.011630|5.785965|2.307616|2.274683|13.737650|7.944511|6.909113|7.926746|13.757589|36.858105| |1.568396|1.782383|3.303067|2.111533|2.370860|2.793987|2.839180|2.422522|2.127500|16.994148|2.984403|4.471277|4.273420|3.890303|0.108368|3.372775|3.391944|6.904231|2.746806|2.554597|2.174252|2.001645|2.076891|2.412493|4.307606|2.794659|2.680361|4.136999|1.852139|1.989381|5.216210|4.620540|5.285575|8.132828|14.096978|7.954613|73.516695| |17.577897|8.863784|12.956209|4.876666|4.017225|3.136409|2.867832|3.144764|4.020302|18.077746|2.252728|3.235039|2.638102|1.768394|0.050085|1.581618|1.423582|2.470834|1.322229|1.210029|1.137299|1.154295|1.246626|1.343728|2.611498|1.596107|1.804048|3.290653|1.251433|1.047427|1.729368|1.724649|1.646471|1.579929|1.582852|1.653417|2.661779|0.500000| |17.553342|8.874573|10.252996|4.233616|3.843244|3.005914|2.654575|2.780917|3.390955|16.042916|2.074272|3.029955|2.453717|1.677864|0.047612|1.496866|1.359882|2.382983|1.257982|1.158372|1.086575|1.095089|1.174449|1.266551|2.438772|1.492064|1.663861|2.992795|1.170153|1.006015|1.671587|1.669434|1.620888|1.576285|1.577195|1.623463|2.682799|0.300400|0.500000| |17.578064|8.863899|12.955111|4.878644|4.017626|3.137280|2.869340|3.147510|4.023576|18.089361|2.254092|3.236284|2.640641|1.773046|0.049623|1.579724|1.420348|2.466383|1.317184|1.205229|1.131851|1.147843|1.239410|1.337179|2.598700|1.591267|1.799384|3.275552|1.243061|1.042523|1.769261|1.795918|1.738474|1.662482|1.640394|1.689876|2.751570|0.300962|0.300402|0.500000| |8.848890|17.543197|16.529374|7.078428|6.785925|4.614411|3.766880|3.830457|4.792070|20.334456|2.669518|4.052367|3.052638|2.080231|0.059094|1.799721|1.610571|2.827860|1.462685|1.332261|1.234333|1.238306|1.335946|1.463068|2.839109|1.773432|2.005421|3.555799|1.318654|1.133226|2.104321|2.103819|2.041781|1.982178|1.981146|2.040458|3.331969|0.173411|0.212599|0.212179|0.500000| |8.849468|17.542626|16.528778|7.071282|6.783255|4.611284|3.763169|3.825153|4.785975|20.316473|2.667086|4.049670|3.048557|2.072638|0.059876|1.802451|1.615236|2.834487|1.469554|1.338714|1.241372|1.246381|1.344951|1.471606|2.855708|1.780063|2.011784|3.574954|1.328614|1.139503|2.038040|1.991616|1.896939|1.846381|1.882083|1.977139|3.175974|0.212177|0.212630|0.173418|0.300960|0.500000| |4.687126|7.446375|12.513692|8.859051|17.771103|8.984365|5.673037|4.987103|5.622102|24.401578|3.436202|5.663223|3.791462|2.610730|0.076330|2.176202|1.924575|3.405443|1.706266|1.538623|1.403967|1.396878|1.512019|1.685530|3.281372|2.098974|2.386256|4.117837|1.471022|1.279018|2.619605|2.523553|2.397156|2.353100|2.428467|2.565369|4.059728|0.115157|0.118295|0.115125|0.227067|0.227297|0.500000| |2.976331|3.896847|7.428881|5.619927|8.904101|17.734948|8.935565|5.652731|4.917547|28.814008|4.820983|9.487894|5.172454|3.709490|0.113181|2.878521|2.495097|4.470957|2.122080|1.881990|1.676390|1.647213|1.791173|2.052279|4.005522|2.661729|3.019086|4.948249|1.704046|1.508172|3.755020|3.399382|3.129831|3.118548|3.383399|3.744931|5.516700|0.077495|0.076644|0.077510|0.113581|0.113526|0.216163|0.500000| |4.122001|4.867261|13.499551|8.948642|5.631975|4.918561|5.588038|8.833523|17.745286|43.924025|4.294456|5.755956|4.539291|2.755788|0.075588|2.379948|2.018626|3.391210|1.851010|1.631459|1.514509|1.560273|1.741711|1.924471|3.926320|2.481211|3.059369|5.799054|1.763231|1.354913|2.613110|2.658507|2.400223|2.176679|2.151107|2.332928|3.430935|0.115837|0.093308|0.115955|0.120403|0.120259|0.123972|0.106962|0.500000| |1.201536|1.315940|2.498635|1.558756|1.627901|1.839875|2.012784|1.884358|1.658175|14.886280|2.477593|3.209437|4.059044|3.577014|0.095732|4.654198|7.153287|13.300995|8.969763|17.743885|8.917255|5.651070|4.916478|5.672507|7.485811|4.034898|3.087153|4.759671|3.538666|6.924166|3.343171|2.976291|2.693080|2.675773|2.938919|3.315512|4.867732|0.033049|0.031839|0.032941|0.036692|0.036840|0.042580|0.052450|0.043779|0.500000| |1.095050|1.174943|2.250670|1.377270|1.388630|1.520589|1.680453|1.658410|1.491816|13.545276|2.069302|2.573853|3.298685|2.530758|0.065931|3.163639|3.582949|5.583242|4.969543|5.683703|8.899821|17.692814|9.024975|5.699772|7.610011|3.399455|2.760519|4.677210|7.009096|7.053958|2.312171|2.239924|2.030192|1.912222|1.959192|2.143026|3.210455|0.030455|0.028891|0.030272|0.032381|0.032603|0.036163|0.042008|0.040569|0.124226|0.500000| |1.289046|1.385849|2.713322|1.672517|1.650055|1.806621|2.062658|2.103633|1.868441|18.233687|2.678890|3.163923|4.334057|3.028186|0.077454|3.778946|3.654466|5.344610|4.587224|3.964543|4.264653|5.871504|8.848366|6.713970|12.329323|4.770527|4.038190|7.387022|17.568421|3.332197|2.589393|2.526454|2.185203|1.982075|2.014413|2.269746|3.210531|0.036168|0.033577|0.035669|0.037724|0.038314|0.042188|0.048703|0.051447|0.090390|0.152352|0.500000| |1.276567|1.371394|2.685449|1.654532|1.631026|1.785371|2.040072|2.083334|1.850081|18.126131|2.660043|3.131793|4.332586|3.040188|0.075309|3.789021|3.651798|5.326955|4.585549|3.962948|4.264207|5.872444|8.848418|6.712204|12.309580|4.778613|4.031108|7.342756|17.568094|3.332359|2.711130|2.752072|2.398564|2.135323|2.118686|2.347401|3.341976|0.035580|0.033252|0.035583|0.037613|0.037609|0.041698|0.048119|0.051000|0.090349|0.152417|0.303159|0.500000| |1.165880|1.245786|2.414438|1.474950|1.461439|1.589084|1.783045|1.805208|1.625321|15.201202|2.237421|2.707308|3.554286|2.568102|0.065867|3.154692|3.229480|4.881207|4.163029|3.965379|4.721363|7.239868|8.892216|5.577159|8.845225|3.700223|3.137193|5.618249|17.592653|3.811784|2.301229|2.280653|2.032330|1.862580|1.875945|2.063421|3.025805|0.032591|0.030548|0.032364|0.034112|0.034376|0.037723|0.043174|0.044780|0.090231|0.223570|0.301110|0.301122|0.500000| |1.023762|1.100476|2.080714|1.270805|1.300998|1.426799|1.544777|1.493451|1.351148|11.786819|1.836536|2.359946|2.872869|2.295898|0.061973|2.778082|3.352525|5.715288|4.288029|5.884780|8.840506|6.719207|4.595072|3.985861|5.541744|2.747069|2.272452|3.762191|3.638371|17.544982|2.137037|2.012540|1.864284|1.823709|1.917331|2.077792|3.241434|0.028400|0.027217|0.028138|0.030442|0.030774|0.034264|0.040063|0.036394|0.150895|0.192350|0.091475|0.087588|0.104862|0.500000| |1.017832|1.093637|2.068865|1.263416|1.292286|1.417114|1.536116|1.486823|1.344698|11.762344|1.831524|2.348112|2.874371|2.303316|0.060914|2.784873|3.355275|5.703526|4.292153|5.891812|8.841164|6.709027|4.592058|3.987008|5.541558|2.750315|2.272279|3.757303|3.634528|17.544799|2.206464|2.123411|1.993831|1.943392|2.009259|2.139621|3.381481|0.028121|0.027052|0.028105|0.030398|0.030417|0.034018|0.039763|0.036247|0.151132|0.191743|0.087495|0.091425|0.104685|0.302156|0.500000| |1.047051|1.131495|2.132963|1.308756|1.352737|1.494875|1.611913|1.537557|1.384117|12.027766|1.911959|2.484191|3.006530|2.482240|0.066957|3.003075|3.817641|6.837901|4.729231|7.243274|8.849201|5.560876|4.146947|3.967079|5.503971|2.836493|2.322163|3.763702|3.204778|17.588649|2.367280|2.210101|2.069328|2.057876|2.186225|2.352007|3.725686|0.028893|0.027880|0.028774|0.031486|0.031641|0.035698|0.042354|0.037003|0.219351|0.141062|0.080548|0.080526|0.088293|0.301771|0.301797|0.500000| |1.816224|2.056499|4.110288|2.708392|2.783841|3.298915|4.030923|3.806740|3.066539|32.710951|5.937734|6.902188|9.796152|6.901701|0.141550|5.742174|4.351640|6.893479|3.661429|2.978218|2.585674|2.603153|2.997261|3.669750|7.663681|5.531099|6.164829|9.024125|2.795827|2.187492|8.887327|17.733123|8.926094|5.641441|4.952829|5.640898|6.516769|0.048864|0.046732|0.050938|0.058431|0.055356|0.068685|0.088875|0.078888|0.079007|0.064145|0.075947|0.084283|0.067663|0.055643|0.058737|0.059916|0.500000| |1.698339|1.904342|3.684510|2.356664|2.465429|2.818804|3.127798|2.913181|2.524996|22.121769|3.636017|4.842915|5.248725|4.078073|0.096865|3.609229|3.213366|5.550699|2.799266|2.465844|2.184647|2.144903|2.338769|2.700474|5.161794|3.348668|3.443352|5.484172|2.181807|1.932940|5.657068|8.930379|17.715922|8.959595|5.668647|4.970616|7.583354|0.044994|0.044360|0.048036|0.055462|0.050919|0.063102|0.078473|0.065331|0.067839|0.054078|0.058325|0.065062|0.054856|0.049016|0.052871|0.053893|0.216018|0.500000| 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