Version2.1 2020-12-26T17:40:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 18-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(n1c2ccc(cc2)S(=O)(=O)N)C)C(=O)COC(=O)c3ccc(c(c3)OC)OC C11482572 RHF 6-31G(d) (6D,7F) Cc1cc(c(n1c2ccc(cc2)S(=O)(=O)N)C)C(=O)COC(=O)c3ccc(c(c3)OC)OC C01[X(C23H24N2O7S1)] 165 C1 547 COc1ccc(cc1OC)C(=O)OCC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)C COc1ccc(cc1OC)C(=O)OCC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)C COc1ccc(cc1OC)C(=O)OCC(=O)c2cc(C)n(c2C)c3ccc(cc3)[S](N)(=O)=O InChIKey=VJWDQHKWWQUKIU-UHFFFAOYSA-N InChI=1S/C23H24N2O7S/c1-14-11-19(15(2)25(14)17-6-8-18(9-7-17)33(24,28)29)20(26)13-32-23(27)16-5-10-21(30-3)22(12-16)31-4/h5-12H,13H2,1-4H3,(H2,24,28,29) InChI=1/C23H24N2O7S/c1-14-11-19(15(2)25(14)17-6-8-18(9-7-17)33(24,28)29)20(26)13-32-23(27)16-5-10-21(30-3)22(12-16)31-4/h5-12H,13H2,1-4H3,(H2,24,28,29)/f/h24H2 Cc1cc(c(n1c2ccc(cc2)S(=O)(=O)N)C)C(=O)COC(=O)c3ccc(c(c3)OC)OC C01[X(C23H24N2O7S1)] 165 C01 547 COc1ccc(cc1OC)C(=O)OCC(=O)c1cc(n(c1C)c1ccc(cc1)S(=O)(=O)N)C CO[C]1[CH][CH][C]([CH][C]1OC)C(=O)OCC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N)C CO[C]1[CH][CH][C]([CH][C]1OC)C(=O)OCC(=O)[C]2C=C(C)N([C]2C)[C]3[CH][CH][C]([CH][CH]3)[S](N)(=O)=O InChIKey=VJWDQHKWWQUKIU-UHFFFAOYSA-N InChI=1S/C23H24N2O7S/c1-14-11-19(15(2)25(14)17-6-8-18(9-7-17)33(24,28)29)20(26)13-32-23(27)16-5-10-21(30-3)22(12-16)31-4/h5-12H,13H2,1-4H3,(H2,24,28,29) InChI=1/C23H24N2O7S/c1-14-11-19(15(2)25(14)17-6-8-18(9-7-17)33(24,28)29)20(26)13-32-23(27)16-5-10-21(30-3)22(12-16)31-4/h5-12H,13H2,1-4H3,(H2,24,28,29)/f/h24H2 3250.8164823760 -1915.3110601 1-A 37211.5646 124 423 547 |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| -92.22410 -20.60294 -20.58957 -20.58090 -20.56771 -20.56769 -20.54397 -20.53989 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|2.587448|2.551071|2.204004|2.222055|2.607262|3.973106|3.705489|3.847176|4.979271|7.353797|6.493433|4.428165|94.737685|73.516695| |2.587721|2.551217|2.204093|2.222055|2.607187|3.973141|3.705532|4.428407|6.494212|7.353971|4.979026|3.847091|94.737335|13.549280|73.516695| |2.879012|2.662353|2.248679|2.175001|2.491063|3.955600|3.672359|4.057448|5.447431|7.042479|5.448756|4.058015|82.206144|13.670488|13.669335|53.358707| |3.801573|5.175251|5.094125|7.288463|12.712450|10.379014|6.414827|5.289110|4.127341|3.781002|4.127555|5.289515|20.406324|4.850680|4.850209|3.353872|36.858105| |3.724864|5.175057|7.320747|12.933625|7.506249|7.124819|3.838031|3.313509|2.695784|2.496870|2.695752|3.313430|14.455256|3.452745|3.452700|2.554375|5.897675|36.858105| |3.126959|4.131818|5.162547|8.066272|6.439852|6.084275|3.510631|3.098047|2.578071|2.402963|2.578042|3.097980|14.095633|3.396527|3.396420|2.456998|6.209955|15.927778|73.516695| |3.441963|4.427175|6.383176|7.542105|4.961126|5.528526|3.124250|2.766095|2.310349|2.156209|2.310330|2.766049|12.779825|3.057286|3.057288|2.307373|4.029111|12.516225|14.292130|36.858105| |2.748162|3.360833|4.359591|5.124630|3.879890|4.376692|2.610873|2.364316|2.026596|1.906325|2.026580|2.364282|11.537192|2.782861|2.782837|2.078441|3.457106|8.013610|13.009734|13.591469|73.516695| |2.471637|2.894875|3.636551|3.934512|3.116563|3.693400|2.261360|2.074057|1.806219|1.707860|1.806217|2.074046|10.488567|2.533927|2.533912|1.910982|2.797656|5.261655|8.622060|8.172069|25.553646|36.858105| |2.559620|2.932510|3.693348|3.739956|2.956537|3.621926|2.219473|2.037414|1.776379|1.680422|1.776383|2.037414|10.335369|2.489253|2.489260|1.903413|2.591599|4.619385|7.198960|7.241581|15.303050|15.964806|73.516695| |2.085723|2.397244|2.877828|3.146499|2.634125|3.138801|1.977566|1.836633|1.626005|1.545979|1.626004|1.836626|9.631135|2.340595|2.340565|1.750484|2.469277|4.058270|7.247985|5.227040|14.489712|12.845597|14.271577|36.858105| |1.976616|2.287336|2.697237|3.053917|2.628713|3.080247|1.960684|1.827196|1.625163|1.547576|1.625159|1.827184|9.668738|2.359177|2.359123|1.740887|2.553523|3.985991|7.681989|4.620283|12.435412|7.613108|9.402703|13.849211|36.858105| |1.727567|1.962575|2.254377|2.510562|2.230431|2.659726|1.728979|1.627201|1.467505|1.404376|1.467503|1.627193|8.887872|2.177548|2.177492|1.602599|2.206060|3.112869|6.007834|3.453549|8.227726|5.049917|7.106240|7.955867|13.676087|36.858105| |1.605964|1.794161|2.045062|2.216117|1.974955|2.402708|1.573254|1.487006|1.349525|1.294505|1.349526|1.487003|8.250564|2.021385|2.021342|1.499505|1.932144|2.662613|4.969218|3.008385|6.842142|4.471581|6.756159|6.857510|7.910079|13.812089|36.858105| |1.664227|1.846870|2.122162|2.251105|1.976882|2.430509|1.581938|1.492016|1.349864|1.293405|1.349866|1.492015|8.225778|2.009167|2.009139|1.505665|1.893500|2.683443|4.840699|3.161235|7.135595|5.089700|8.068660|7.907384|6.832284|7.891174|13.481309|36.858105| |1.880001|2.105939|2.473715|2.613467|2.235483|2.734927|1.751499|1.639862|1.468117|1.401402|1.468120|1.639861|8.826216|2.147665|2.147645|1.617198|2.098039|3.178969|5.592076|3.970556|9.367310|7.707856|11.978774|13.590871|7.921116|6.884591|7.927946|13.895839|36.858105| |1.521868|1.663173|1.884625|1.966239|1.747933|2.181577|1.434964|1.360460|1.240371|1.191927|1.240374|1.360461|7.639901|1.867861|1.867839|1.406148|1.674695|2.278179|4.072225|2.643026|5.653932|3.901313|6.617881|5.183878|4.610153|5.284803|8.155328|14.143140|7.899750|73.516695| |1.530984|1.655156|1.873742|1.916027|1.696870|2.143945|1.410090|1.337178|1.219588|1.172166|1.219592|1.337181|7.518608|1.834542|1.834532|1.393203|1.605287|2.183236|3.820479|2.568257|5.320421|3.724942|6.748826|4.515705|3.794448|3.986067|5.245349|8.046803|6.760702|24.225840|36.858105| |1.443575|1.595352|1.789655|1.925518|1.746644|2.146487|1.423952|1.354231|1.240456|1.194021|1.240456|1.354229|7.679202|1.886568|1.886525|1.397562|1.725156|2.256956|4.217058|2.485654|5.396423|3.404438|5.368740|4.629608|5.199985|7.908972|14.223280|8.178102|5.310613|13.157384|4.798114|73.516695| |1.375615|1.521646|1.690237|1.835997|1.691102|2.072567|1.386331|1.322902|1.218018|1.174701|1.218018|1.322899|7.587713|1.869725|1.869671|1.374337|1.698558|2.139639|4.070713|2.285173|4.883145|2.941410|4.618761|3.801791|4.520657|6.750738|8.039379|5.245041|3.993767|8.529004|3.550883|24.200730|36.858105| |17.547965|8.849073|5.801224|4.418725|4.652014|9.038302|6.316849|4.999031|4.142935|4.044671|4.631279|5.932563|21.807349|4.983845|4.763764|4.250830|3.594665|3.336212|5.108502|3.072103|4.466574|2.273549|4.165826|1.945705|1.855855|1.635624|1.523856|1.573593|1.763802|2.569219|1.452694|2.448684|1.317432|0.500000| |17.547923|8.849008|5.801395|4.418744|4.651893|9.037755|6.316503|5.932987|4.631464|4.044573|4.142589|4.998413|21.807000|4.763204|4.984507|4.250485|3.594552|3.336241|5.108559|3.072118|4.466606|2.273549|4.165796|1.945708|1.855864|1.635632|1.523860|1.573593|1.763800|2.569216|1.452689|2.448690|1.317437|0.302171|0.500000| |17.597499|9.004198|6.998017|4.658089|4.362247|7.627789|4.695019|4.085668|3.353087|3.117085|3.352952|4.085408|17.671309|4.037179|4.037587|3.440871|3.287654|3.580899|5.285528|3.503417|4.956646|2.560053|4.825711|2.138640|1.993618|1.740101|1.631651|1.710299|1.945316|2.791026|1.594502|2.602197|1.384114|0.301647|0.301648|0.500000| |6.489602|8.875488|17.781585|8.452222|5.778103|8.007678|4.173736|3.553337|2.853101|2.634347|2.852989|3.553102|15.096291|3.534747|3.534929|2.796389|4.009695|6.382289|8.120305|6.811107|8.096105|3.960194|7.511396|3.040893|2.759356|2.296566|2.110701|2.231925|2.642610|3.533141|2.001704|3.267531|1.714880|0.143794|0.143801|0.199234|0.500000| |5.077666|5.642052|4.447173|4.441516|5.669695|9.815891|8.936234|17.735471|8.905118|5.655892|4.944695|5.645013|27.809727|5.735184|6.879221|4.726333|5.133962|3.450446|5.703901|2.891048|4.381276|2.159157|3.771171|1.905619|1.891724|1.679444|1.533730|1.541090|1.698265|2.493890|1.378980|2.477230|1.358495|0.125740|0.165186|0.113414|0.102527|0.500000| |3.536818|3.524973|2.921546|2.917092|3.532981|5.675842|5.645144|8.906218|17.758347|8.918009|5.632539|4.946599|47.349407|8.172388|13.265841|7.310019|3.562480|2.446630|4.194200|2.127831|3.359674|1.698056|2.970790|1.540427|1.541933|1.401413|1.293208|1.292156|1.398575|2.118684|1.172094|2.122280|1.174505|0.097248|0.112449|0.082959|0.071359|0.213871|0.500000| |3.536568|3.524800|2.921404|2.917026|3.533027|5.675863|5.645144|4.946598|5.632537|8.917876|17.758315|8.906351|47.349514|13.262531|8.171689|7.313074|3.562721|2.446587|4.194128|2.127804|3.359635|1.698053|2.970801|1.540426|1.541927|1.401410|1.293209|1.292160|1.398578|2.118693|1.172102|2.122282|1.174504|0.112441|0.097239|0.082954|0.071355|0.107443|0.124130|0.500000| |5.076925|5.641316|4.446649|4.441250|5.669825|9.815900|8.936168|5.645030|4.944693|5.655877|8.905191|17.735473|27.809848|6.878732|5.734987|4.727178|5.134631|3.450304|5.703684|2.890966|4.381169|2.159143|3.771181|1.905609|1.891705|1.679432|1.533727|1.541092|1.698266|2.493899|1.378989|2.477227|1.358491|0.165159|0.125721|0.113402|0.102515|0.124392|0.107443|0.213874|0.500000| |2.674154|2.470765|2.110369|2.040142|2.311932|3.629626|3.287486|3.475544|4.384550|5.671687|4.943739|3.734118|60.960469|13.679224|10.554320|25.911411|2.288208|1.775399|3.040790|1.614086|2.596310|1.348387|2.390442|1.238847|1.231669|1.137167|1.066605|1.071298|1.148228|1.782858|0.994488|1.771080|0.980036|0.081636|0.078935|0.066062|0.053957|0.083482|0.117593|0.146020|0.092009|0.500000| |2.675006|2.471363|2.110788|2.040448|2.312254|3.630356|3.288246|3.734689|4.944296|5.673161|4.386063|3.476593|60.957748|10.552447|13.677092|25.911470|2.288381|1.775609|3.041069|1.614288|2.596577|1.348523|2.390711|1.238952|1.231756|1.137235|1.066671|1.071375|1.148323|1.782983|0.994564|1.771176|0.980080|0.078967|0.081661|0.066081|0.053968|0.092017|0.146007|0.117636|0.083506|0.317353|0.500000| |3.611017|4.678834|4.429515|5.762329|8.895778|9.203952|6.445345|6.047286|4.686706|4.073680|4.182782|5.067598|21.876200|5.076875|5.345744|3.527373|17.548472|4.799161|8.948855|3.503574|5.452221|2.539382|4.212891|2.271104|2.351194|2.060256|1.817085|1.778030|1.953603|2.815409|1.519923|2.907886|1.617298|0.094100|0.099016|0.086390|0.099405|0.169187|0.114096|0.098322|0.127509|0.065888|0.067435|0.500000| |3.611120|4.678932|4.429469|5.762098|8.895765|9.204484|6.445727|5.067427|4.182681|4.073805|4.687216|6.048277|21.876671|5.346413|5.076290|3.527620|17.548525|4.798864|8.947872|3.503493|5.452041|2.539349|4.212898|2.271062|2.351119|2.060193|1.817048|1.778008|1.953584|2.815385|1.519920|2.907828|1.617257|0.099022|0.094099|0.086392|0.099404|0.127499|0.098317|0.114110|0.169229|0.067435|0.065896|0.302403|0.500000| |3.285527|4.357346|4.629002|6.893090|8.989703|7.690685|4.735271|4.115837|3.370946|3.127441|3.371116|4.116120|17.697458|4.261417|4.260986|2.949634|17.695046|6.696487|14.613137|4.369312|6.912826|3.061217|4.903723|2.729998|2.890489|2.472765|2.124469|2.056057|2.276531|3.195751|1.703991|3.349176|1.863606|0.086039|0.086036|0.081763|0.105486|0.114546|0.083614|0.083620|0.114560|0.056420|0.056424|0.300760|0.300757|0.500000| |3.589078|4.524502|6.554154|6.844023|4.643908|5.433642|3.084041|2.677943|2.255145|2.137886|2.324843|2.796534|12.691182|3.055508|3.002643|2.311072|3.716716|8.865894|11.021777|17.593578|16.547140|7.253651|12.925794|4.764559|4.113732|3.175913|2.839215|3.033116|3.804632|4.584067|2.547910|4.212866|2.168594|0.090328|0.086553|0.103636|0.209059|0.076264|0.057316|0.059995|0.082930|0.045181|0.044715|0.089077|0.093204|0.108584|0.500000| |3.589149|4.524566|6.554535|6.844010|4.643750|5.433546|3.084011|2.796557|2.324849|2.137877|2.255116|2.677882|12.691143|3.002624|3.055541|2.311027|3.716538|8.865875|11.021742|17.593557|16.547233|7.253281|12.924659|4.764432|4.113676|3.175879|2.839177|3.033058|3.804531|4.583986|2.547858|4.212819|2.168576|0.086555|0.090330|0.103639|0.209090|0.082931|0.059996|0.057315|0.076261|0.044708|0.045186|0.093201|0.089073|0.108576|0.302943|0.500000| |2.098892|2.474244|2.931368|3.450214|2.969566|3.390157|2.142066|1.986519|1.755132|1.667411|1.755123|1.986499|10.339763|2.522785|2.522715|1.846152|2.929723|4.705216|9.683822|5.142579|14.119690|6.989087|8.647512|8.948939|17.762356|8.899613|5.642160|4.934306|5.634751|6.507381|3.136529|7.456312|3.917735|0.054670|0.054671|0.058128|0.081523|0.057129|0.046075|0.046074|0.057128|0.036192|0.036194|0.074176|0.074173|0.094630|0.122457|0.122456|0.500000| |1.653074|1.877798|2.129512|2.395525|2.171111|2.581020|1.694060|1.600250|1.450976|1.391252|1.450972|1.600240|8.840661|2.172538|2.172468|1.585867|2.193497|2.938698|5.820200|3.119314|7.144059|4.114841|5.943401|5.672150|8.943022|17.770310|8.934185|5.617169|4.962213|7.582707|3.326886|12.588691|7.524516|0.043664|0.043664|0.045881|0.059432|0.045779|0.038564|0.038564|0.045778|0.031266|0.031268|0.057169|0.057167|0.068806|0.079591|0.079591|0.216156|0.500000| |1.917118|2.123464|2.497713|2.568980|2.185445|2.713576|1.736061|1.625185|1.454737|1.388611|1.454741|1.625186|8.747627|2.123912|2.123905|1.613708|2.019681|3.050821|5.209063|3.895864|8.623987|7.255438|13.575816|8.954148|5.669560|4.964199|5.625507|8.932588|17.789091|12.514393|7.490671|7.594598|3.328062|0.049860|0.049860|0.055761|0.075559|0.046766|0.038496|0.038496|0.046766|0.031848|0.031851|0.052337|0.052336|0.060033|0.106689|0.106686|0.124622|0.107788|0.500000| |1.587957|1.714796|1.948363|1.979350|1.743519|2.208042|1.447543|1.363133|1.241616|1.197796|1.253037|1.378239|7.666243|1.874316|1.861743|1.423000|1.638132|2.250851|3.902260|2.677580|5.507368|3.905475|7.261077|4.584550|3.746822|3.795568|4.753209|7.065003|6.764885|16.440934|17.554988|7.526991|3.240986|0.041979|0.041575|0.046129|0.058199|0.038884|0.033017|0.033513|0.039699|0.028265|0.028149|0.042810|0.043250|0.048165|0.075345|0.073089|0.086828|0.088144|0.225409|0.500000| |1.587958|1.714793|1.948368|1.979341|1.743501|2.208025|1.447532|1.378225|1.253023|1.197788|1.241612|1.363127|7.666195|1.861741|1.874301|1.422983|1.638107|2.250843|3.902240|2.677580|5.507387|3.905473|7.261030|4.584547|3.746818|3.795562|4.753200|7.064992|6.764878|16.440934|17.554988|7.526978|3.240978|0.041575|0.041979|0.046129|0.058200|0.039699|0.033512|0.033017|0.038884|0.028146|0.028267|0.043250|0.042809|0.048164|0.073091|0.075344|0.086827|0.088144|0.225409|0.299085|0.500000| |1.412766|1.515154|1.696008|1.728415|1.548020|1.968652|1.305915|1.243404|1.141028|1.099215|1.141033|1.243407|7.093820|1.733391|1.733381|1.317317|1.472428|1.943188|3.411964|2.242110|4.551604|3.075760|5.572468|3.617923|3.184828|3.411177|4.406376|5.895274|4.921840|17.022083|17.645074|7.771545|3.344264|0.037389|0.037389|0.040818|0.050089|0.035561|0.030547|0.030547|0.035561|0.026163|0.026165|0.038907|0.038907|0.043238|0.061943|0.061942|0.075086|0.081978|0.146311|0.299845|0.299845|0.500000| |1.393506|1.546875|1.716735|1.877668|1.735536|2.117841|1.417418|1.359735|1.250687|1.200591|1.239325|1.345213|7.749431|1.904151|1.917552|1.399436|1.754471|2.194666|4.215685|2.319083|4.957551|2.933990|4.568384|3.751439|4.586372|6.749591|7.051950|4.749069|3.799342|7.521418|3.240016|16.440689|17.561722|0.036943|0.037225|0.038816|0.048139|0.038956|0.033588|0.033088|0.038184|0.027650|0.027763|0.046677|0.046123|0.053720|0.060244|0.061489|0.113260|0.226105|0.088143|0.081798|0.085042|0.084305|0.500000| 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