Version2.1 2021-01-26T03:38:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1nc2c(n1[C@H]3CCS(=O)(=O)C3)cc(nc2C(=O)NC[C@@H]4CCCO4)c5ccccc5 C32641956 RHF 6-31G(d) (6D,7F) Cc1nc2c(n1[C@H]3CCS(=O)(=O)C3)cc(nc2C(=O)NC[C@@H]4CCCO4)c5ccccc5 C01[X(C23H26N4O4S1)] 168 C1 536 O=C(c1nc(cc2c1nc(n2[C@H]1CCS(=O)(=O)C1)C)c1ccccc1)NC[C@@H]1CCCO1 O=C(c1nc(cc2c1nc(n2[C@H]1CCS(=O)(=O)C1)C)c1ccccc1)NC[C@@H]1CCCO1 Cc1nc2c(cc(nc2C(=O)NC[C@@H]3CCCO3)c4ccccc4)n1[C@H]5CC[S](=O)(=O)C5 InChIKey=ZGINWMHDOXTSQM-ROUUACIJSA-N InChI=1S/C23H26N4O4S/c1-15-25-21-20(27(15)17-9-11-32(29,30)14-17)12-19(16-6-3-2-4-7-16)26-22(21)23(28)24-13-18-8-5-10-31-18/h2-4,6-7,12,17-18H,5,8-11,13-14H2,1H3,(H,24,28)/t17-,18-/m0/s1 InChI=1/C23H26N4O4S/c1-15-25-21-20(27(15)17-9-11-32(29,30)14-17)12-19(16-6-3-2-4-7-16)26-22(21)23(28)24-13-18-8-5-10-31-18/h2-4,6-7,12,17-18H,5,8-11,13-14H2,1H3,(H,24,28)/t17-,18-/m0/s1/f/h24H Cc1nc2c(n1[C@H]3CCS(=O)(=O)C3)cc(nc2C(=O)NC[C@@H]4CCCO4)c5ccccc5 C01[X(C23H26N4O4S1)] 168 C01 536 O=C(c1nc(cc2c1nc(n2[C@H]1CCS(=O)(=O)C1)C)c1ccccc1)NC[C@@H]1CCCO1 CC1=[N][C]2[C]([CH][C]([N][C]2C(=O)NC[C@@H]2CCCO2)[C]2[CH][CH][CH][CH][CH]2)N1[C@H]1CC[S@@](=O)([O])C1 CC1=N[C]2[C]([CH][C]([N][C]2C(=O)NC[C@@H]3CCCO3)[C]4[CH][CH][CH][CH][CH]4)N1[C@H]5CC[S]([O])(=O)C5 InChIKey=ZGINWMHDOXTSQM-ROUUACIJSA-N InChI=1S/C23H26N4O4S/c1-15-25-21-20(27(15)17-9-11-32(29,30)14-17)12-19(16-6-3-2-4-7-16)26-22(21)23(28)24-13-18-8-5-10-31-18/h2-4,6-7,12,17-18H,5,8-11,13-14H2,1H3,(H,24,28)/t17-,18-/m0/s1 InChI=1/C23H26N4O4S/c1-15-25-21-20(27(15)17-9-11-32(29,30)14-17)12-19(16-6-3-2-4-7-16)26-22(21)23(28)24-13-18-8-5-10-31-18/h2-4,6-7,12,17-18H,5,8-11,13-14H2,1H3,(H,24,28)/t17-,18-/m0/s1/f/h24H 3383.7213585747 -1800.8361485 1-A 19630.1460 120 416 536 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MUNgauss RevisionA2.0 retrievium 26-Jan-2021 DUDE Cc1nc2c(n1[C@H]3CCS(=O)(=O)C3)cc(nc2C(=O)NC[C@@H]4CCCO4)c5ccccc5 C32641956 RHF 6-31G(d) (6D,10F) C1 454.167477 |X|Y|Z| 68.378504 119.721480 24.925686
58.872561 28 6 7 8 16 22 4 1 1
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|4.568875|5.265227|5.683860|4.364890|6.000692|10.357848|12.267650|0.247730|7.540654|7.195038|75.491904|12.672130|12.920210|36.858105| |3.824346|5.327761|7.228961|7.841381|13.752572|10.230065|5.940077|0.125470|5.453897|4.235887|32.734017|6.177351|9.427867|5.559177|36.858105| |3.200003|4.261957|6.329895|6.974480|8.097943|7.004860|4.174486|0.095537|3.952331|3.268224|25.039187|5.038911|7.259530|4.021977|13.727153|36.858105| |3.225474|4.306656|7.031415|8.096929|7.037525|6.391076|3.656295|0.087350|3.383039|2.797510|20.862228|4.344421|5.743948|3.424270|8.001898|14.291009|53.358707| |3.879809|5.453194|10.210117|13.682305|7.998311|7.381547|3.916397|0.095558|3.476602|2.802434|20.414362|4.278976|5.363897|3.501044|6.884142|8.224469|19.707333|36.858105| |3.411083|4.365925|8.220515|7.470067|5.012423|5.458370|3.087521|0.078857|2.787703|2.320352|16.713877|3.618739|4.327726|2.794664|4.451729|5.189160|10.745585|12.577539|36.858105| |3.630137|4.470604|8.666330|6.531331|4.439875|5.224338|2.973960|0.078087|2.680841|2.228561|15.733815|3.441660|3.986308|2.635932|3.777014|4.088164|7.429267|8.025275|15.875360|73.516695| |2.774388|3.395696|5.848718|5.178130|3.994395|4.421591|2.631267|0.067304|2.418983|2.073978|15.173578|3.329809|3.990613|2.468802|3.852645|4.747568|9.638738|7.928243|14.161626|15.044092|53.358707| |2.413871|2.818665|4.700843|3.834583|3.099194|3.616759|2.221258|0.057938|2.066490|1.802801|13.083241|2.921693|3.411003|2.092803|2.986878|3.511667|6.317740|5.048361|7.800809|12.082799|17.967829|36.858105| |2.118771|2.430348|3.908390|3.168480|2.687179|3.175180|1.998876|0.052246|1.858603|1.654990|12.207909|2.760460|3.196875|1.932988|2.656950|3.118936|5.318403|3.984010|5.219430|8.156771|10.669759|12.561029|36.858105| |2.192094|2.510944|4.035807|3.244022|2.749274|3.266276|2.053625|0.053797|1.879915|1.679673|12.531526|2.844977|3.263887|2.007828|2.694825|3.121392|5.262973|4.003555|5.104537|7.992924|9.746902|8.933600|17.520304|0.500000| |1.861450|2.079069|3.272563|2.570221|2.228761|2.704853|1.735795|0.045888|1.629985|1.467430|10.742692|2.456812|2.795699|1.678892|2.198203|2.508415|4.084318|3.068690|3.847632|6.480149|6.790040|7.422174|12.468873|0.244995|36.858105| |1.678461|1.868507|2.880549|2.284952|2.039687|2.476626|1.614253|0.042542|1.525441|1.390530|10.272189|2.363189|2.694478|1.584588|2.056248|2.356446|3.728167|2.696735|3.175613|5.229463|5.483174|5.112638|8.033033|0.187755|12.458978|36.858105| |1.734657|1.962538|3.024971|2.469987|2.223699|2.646647|1.721248|0.044841|1.637444|1.489225|11.048650|2.521400|2.938843|1.694282|2.294380|2.709024|4.315003|2.992613|3.445452|5.430189|6.193674|5.397363|8.146244|0.180129|8.032916|12.459851|36.858105| |1.988416|2.295942|3.617157|3.021277|2.651946|3.087765|1.967371|0.050876|1.853546|1.662376|12.353040|2.786992|3.290224|1.924050|2.725620|3.304316|5.545247|3.836152|4.587691|6.868244|9.234957|7.984454|13.459646|0.259535|8.136522|8.111850|13.508405|73.516695| |2.579512|3.219092|4.640190|4.513350|5.086670|5.159131|3.364289|0.078949|3.339034|2.940634|22.919942|4.733742|6.975134|3.398974|7.588354|12.770588|10.781706|5.227548|3.968409|5.753617|5.399496|3.119494|2.903425|0.079819|2.381734|2.313920|2.725183|5.739158|36.858105| |2.267874|2.756778|4.054269|3.794560|3.948385|4.207691|2.755124|0.066691|2.767415|2.466616|18.653869|3.975731|5.490317|2.734114|5.108966|7.626694|9.159987|4.613566|3.852091|5.583257|5.581818|3.313087|3.119632|0.083173|2.566084|2.530067|3.086564|6.463269|13.674250|36.858105| |1.962202|2.315806|3.340868|2.984580|3.126848|3.506557|2.376578|0.058365|2.419016|2.228178|16.922744|3.688930|5.004354|2.401014|3.894237|5.047627|6.173584|3.460971|3.042652|4.581602|4.453627|2.803265|2.736461|0.072972|2.331457|2.367193|2.892375|5.743024|7.896796|13.773997|36.858105| |1.882780|2.196494|3.093903|2.717073|2.941253|3.376380|2.358094|0.057812|2.417222|2.290961|17.812417|3.914281|5.407686|2.449419|3.698649|4.446142|5.166782|3.012451|2.622526|4.029552|3.747547|2.386598|2.353361|0.064026|2.037674|2.078952|2.470821|4.812881|6.820592|7.931991|13.744416|36.858105| |2.047685|2.407019|3.328346|2.944456|3.327340|3.807276|2.703620|0.065179|2.766824|2.652207|21.387783|4.627152|6.802142|2.889968|4.373901|5.028068|5.409793|3.162928|2.656817|4.089383|3.690090|2.310795|2.256636|0.062467|1.941927|1.954788|2.274944|4.492876|7.892215|6.887411|7.959406|13.761132|36.858105| |2.403688|2.915796|4.033329|3.714700|4.380333|4.762384|3.307986|0.077497|3.329927|3.086534|25.271339|5.238030|8.212400|3.536892|6.378127|7.567781|7.100383|3.970974|3.146316|4.755125|4.259478|2.572267|2.457222|0.068506|2.071104|2.043189|2.365388|4.812691|13.678865|7.954241|6.890024|7.933697|13.755775|36.858105| |17.548783|8.867835|8.203136|4.564951|4.677764|9.040521|6.186548|0.220281|5.006713|3.896409|24.044830|5.249778|5.228741|4.344669|3.572886|2.981655|4.023111|3.453174|3.049757|5.753579|3.430004|2.217596|1.949634|0.055406|1.730835|1.569032|1.625361|3.282642|2.450132|2.167984|1.891956|1.822461|1.978382|2.301751|0.500000| |17.547613|8.866675|8.215299|4.568238|4.679853|9.020629|6.182031|0.221855|4.374251|3.652096|24.993908|5.603043|5.340443|4.946776|3.577509|2.989812|4.033742|3.458205|3.048734|5.648013|3.474155|2.235693|2.004542|0.058182|1.768300|1.610280|1.659878|3.359524|2.456925|2.149248|1.879849|1.826101|2.001642|2.337782|0.300848|0.500000| |17.645212|9.093300|10.243834|4.929386|4.447487|7.662791|4.634869|0.146405|3.700806|3.017427|20.140999|4.485803|4.545071|3.677968|3.363260|2.944270|4.176971|3.760546|3.496278|6.906213|3.848227|2.504722|2.182138|0.062780|1.930099|1.720504|1.757479|3.579402|2.397576|2.151263|1.867092|1.776581|1.905921|2.211896|0.300770|0.300710|0.500000| |4.800697|5.185525|5.583244|4.074350|5.124106|8.962378|8.760776|0.224744|17.597736|8.761004|37.741836|7.253629|8.146529|5.536890|4.531008|3.493796|4.243816|3.278348|2.705927|4.733357|3.173901|2.018052|1.800197|0.050287|1.592127|1.481190|1.579793|3.167215|2.969065|2.542504|2.234121|2.204956|2.462783|2.897867|0.156410|0.121847|0.107821|0.500000| |4.046221|4.922637|5.661663|4.644598|6.624164|9.743817|8.742483|0.175369|17.621964|8.862295|46.525364|7.911544|11.714853|6.411943|6.750477|4.707589|5.241603|3.819390|2.981741|4.989200|3.536180|2.191810|1.963030|0.054754|1.709192|1.603272|1.740916|3.520622|3.960031|3.211194|2.765962|2.753302|3.178330|3.917823|0.118202|0.104779|0.093761|0.302998|0.500000| |3.653124|3.680945|4.095326|3.002499|3.697465|6.142064|6.750033|0.190798|8.707198|17.586667|57.538982|12.377521|9.696350|6.302470|3.537135|2.821877|3.387100|2.535976|2.148255|3.721729|2.615778|1.690493|1.556515|0.044001|1.390867|1.316353|1.397636|2.758955|2.544534|2.178027|1.983161|2.031618|2.316471|2.646808|0.111371|0.104652|0.084343|0.212542|0.172868|0.500000| |3.073232|3.296099|3.848248|2.968766|3.722694|5.635400|5.550353|0.136978|8.646934|17.621792|57.322895|10.820998|12.308796|5.306014|3.855367|3.084787|3.582569|2.587788|2.166611|3.688361|2.669515|1.716754|1.581441|0.044298|1.409671|1.342994|1.443647|2.846256|2.872469|2.441552|2.240042|2.325181|2.684809|3.056337|0.091711|0.084745|0.073078|0.197911|0.216332|0.299206|0.500000| |4.194881|5.129656|5.890151|4.799148|6.769697|10.007943|8.622065|0.178725|5.964693|5.475851|57.501235|10.380367|12.849434|17.647367|6.682965|4.740508|5.338904|3.917644|3.047312|4.982577|3.692823|2.261808|2.101976|0.061069|1.802208|1.706674|1.838886|3.744505|3.943792|3.071385|2.662054|2.720404|3.268587|4.137609|0.106985|0.123738|0.097052|0.127274|0.159386|0.131678|0.123304|0.500000| |4.540474|4.803381|5.202418|3.802320|4.781419|8.261184|8.657315|0.231324|5.739543|5.881271|57.254465|12.645665|9.852244|17.631696|4.337384|3.369159|4.062493|3.099952|2.564639|4.367773|3.106038|1.965308|1.831050|0.053193|1.604292|1.515448|1.603637|3.214360|2.906947|2.405638|2.143280|2.187643|2.541585|3.017801|0.118580|0.146558|0.102282|0.129435|0.134142|0.161501|0.124832|0.300659|0.500000| |3.501046|4.566800|5.845776|5.581759|8.807374|8.912735|6.185056|0.127314|6.153289|5.004130|40.746879|7.239534|13.107653|6.268300|17.787105|8.877923|7.747859|4.964349|3.562103|5.548746|4.340631|2.571515|2.337841|0.065845|1.973783|1.872077|2.082453|4.299333|6.957734|4.695911|3.800172|3.810390|4.751958|7.015313|0.093303|0.093270|0.084611|0.133368|0.223704|0.110792|0.127827|0.207930|0.129664|0.500000| |2.617829|3.218057|5.345573|4.934956|4.038142|4.361154|2.631918|0.066414|2.443018|2.110791|15.645102|3.419693|4.193489|2.513356|4.129941|5.455176|11.474052|7.651507|9.459930|10.892118|26.039528|9.050092|7.193507|0.183443|4.638098|4.036459|4.900212|13.529572|4.715071|5.046227|3.892176|3.181260|3.093419|3.585950|0.066568|0.067637|0.072676|0.064599|0.073861|0.053861|0.055771|0.077732|0.063968|0.094945|0.500000| |2.260297|2.616028|4.285302|3.487260|2.885975|3.387448|2.105147|0.054938|1.997657|1.745143|12.515744|2.794609|3.276500|1.969417|2.817700|3.311896|5.813328|4.494401|6.417118|10.425992|12.388559|17.515735|8.918654|0.174707|6.881283|4.916941|5.325253|12.766912|3.010462|3.290094|2.816121|2.368634|2.257372|2.480367|0.058619|0.057859|0.064938|0.054603|0.059192|0.045414|0.046554|0.058579|0.051199|0.068131|0.205479|0.500000| |2.520935|2.896117|4.888169|3.787737|3.010701|3.607147|2.208541|0.058369|2.035601|1.772632|12.778633|2.868093|3.283143|2.063403|2.811337|3.178549|5.557368|4.713744|7.451063|13.800531|12.612718|17.627889|8.875710|0.214465|6.679143|4.493141|4.364582|10.185267|2.779424|2.870010|2.456545|2.138251|2.099386|2.340260|0.063916|0.064594|0.074158|0.055676|0.059206|0.046557|0.046639|0.061377|0.054326|0.067522|0.179960|0.301715|0.500000| |1.823198|2.029872|3.191056|2.497272|2.167264|2.637656|1.695444|0.044880|1.608542|1.444385|10.461214|2.388018|2.722553|1.624094|2.135744|2.430492|3.947454|2.971639|3.740327|6.431509|6.428732|7.157526|8.815731|0.174412|17.529111|8.810132|6.848157|12.052627|2.311275|2.515242|2.290753|1.989804|1.884302|2.003219|0.047481|0.047766|0.052598|0.043938|0.046960|0.038030|0.038695|0.048082|0.042986|0.053378|0.120921|0.217083|0.180590|0.500000| |1.854711|2.044927|3.212231|2.465688|2.133405|2.628477|1.690661|0.045064|1.576738|1.422831|10.409737|2.394203|2.683961|1.635558|2.074419|2.320180|3.734408|2.870610|3.590024|6.271514|5.985106|6.209997|8.714023|0.220008|17.584369|8.659108|5.709687|10.363418|2.179843|2.300453|2.094765|1.860894|1.795399|1.919702|0.047734|0.049126|0.053906|0.042903|0.045532|0.037686|0.037833|0.048565|0.043758|0.051912|0.110870|0.154207|0.177612|0.301255|0.500000| |1.547073|1.705509|2.603782|2.047183|1.845738|2.262653|1.488163|0.039371|1.417049|1.298299|9.540946|2.204716|2.499085|1.458951|1.862129|2.111450|3.285010|2.376435|2.756958|4.623564|4.587421|4.185324|5.709187|0.136916|8.658756|17.580634|8.702885|10.373638|2.090406|2.291702|2.179245|1.927232|1.803601|1.865504|0.040452|0.041253|0.044072|0.038380|0.041302|0.034234|0.034974|0.043356|0.038841|0.047515|0.093565|0.117309|0.105479|0.216792|0.194131|0.500000| |1.656810|1.835847|2.813273|2.218810|1.992715|2.434001|1.593321|0.042084|1.494710|1.370091|10.204170|2.360487|2.668929|1.578912|2.005834|2.278064|3.561743|2.583394|2.989065|4.930692|5.047974|4.465943|6.851036|0.188466|8.819140|17.549039|8.809749|11.922055|2.236272|2.403919|2.259131|2.016758|1.915543|2.001089|0.042839|0.044512|0.047150|0.040167|0.043424|0.036120|0.036656|0.047377|0.042186|0.050933|0.103564|0.114141|0.112938|0.173941|0.217065|0.301552|0.500000| |1.667517|1.881820|2.885854|2.355956|2.136002|2.546865|1.664225|0.043348|1.602648|1.457878|10.721401|2.443611|2.860175|1.627621|2.215310|2.614351|4.125260|2.841016|3.242408|5.162253|5.680035|4.922452|6.362329|0.139109|6.635532|8.766130|17.537406|16.583172|2.661990|3.083126|2.931834|2.474152|2.241664|2.306694|0.043765|0.044126|0.046858|0.043146|0.047523|0.037965|0.039488|0.048756|0.042653|0.056150|0.124625|0.146884|0.111327|0.184159|0.135255|0.219819|0.174488|0.500000| |1.664982|1.880460|2.862219|2.345386|2.151734|2.564312|1.683906|0.043770|1.602303|1.470268|11.017716|2.525124|2.946679|1.678888|2.250249|2.655449|4.122450|2.804165|3.102578|4.867379|5.397373|4.351118|6.086577|0.152842|5.770235|8.680032|17.589559|16.611385|2.736185|3.101972|2.982436|2.578138|2.358685|2.415898|0.043362|0.044600|0.046541|0.042684|0.047328|0.038295|0.039662|0.050848|0.044198|0.057304|0.121915|0.116832|0.101071|0.138074|0.127423|0.191678|0.220765|0.301229|0.500000| |2.302027|2.805708|4.242774|3.983955|3.911903|4.160745|2.661804|0.065168|2.654415|2.329072|17.238114|3.694028|4.923467|2.577071|4.753718|7.094543|10.307386|5.144659|4.475371|6.334777|6.714513|3.918183|3.585990|0.092890|2.895997|2.810289|3.491078|7.539678|8.929176|17.761100|8.930998|5.647538|4.962897|5.658576|0.060972|0.059907|0.061429|0.068987|0.084694|0.057713|0.063661|0.079473|0.063538|0.116229|0.174616|0.110287|0.091668|0.079703|0.070959|0.070254|0.072757|0.098124|0.094816|0.500000| |1.812057|2.111001|3.063527|2.682873|2.741852|3.133263|2.124291|0.052889|2.164088|1.999141|14.965377|3.306205|4.331941|2.126581|3.273778|4.116666|5.360602|3.123593|2.864102|4.364978|4.278573|2.782923|2.749779|0.072081|2.383612|2.455133|3.046377|5.885048|5.631795|8.941369|17.713691|8.908984|5.652802|4.960563|0.048671|0.048135|0.048353|0.056331|0.067879|0.049979|0.055952|0.064656|0.053366|0.088025|0.103049|0.079183|0.067318|0.065675|0.058939|0.063411|0.064368|0.087961|0.087494|0.215822|0.500000| |1.704203|1.955949|2.742055|2.355887|2.526303|2.971958|2.101065|0.052164|2.161831|2.081393|16.097329|3.607397|4.818101|2.187423|3.071136|3.554082|4.273425|2.582012|2.303903|3.596858|3.304068|2.156348|2.152292|0.058491|1.899474|1.961119|2.315648|4.396687|4.924457|5.641808|8.901888|17.713777|8.909475|5.642220|0.046020|0.046103|0.044867|0.055262|0.067447|0.051800|0.059091|0.066618|0.054974|0.088326|0.076747|0.059790|0.054006|0.051653|0.048326|0.051035|0.052970|0.064866|0.067688|0.124155|0.214494|0.500000| |1.936695|2.238306|3.047324|2.632346|2.992670|3.539020|2.583048|0.062768|2.655217|2.628679|21.621803|4.779436|6.956349|2.824558|3.809346|4.099601|4.522979|2.755241|2.345941|3.673734|3.235124|2.059162|2.024754|0.056427|1.766701|1.784887|2.046423|3.982707|5.631282|4.959538|5.651138|8.909769|17.717343|8.939281|0.052204|0.053125|0.049949|0.065468|0.083367|0.064066|0.074587|0.087906|0.069704|0.118332|0.073955|0.055794|0.052586|0.047576|0.045761|0.046034|0.048926|0.055916|0.059159|0.107693|0.124118|0.214488|0.500000| |2.566984|3.114808|4.183740|3.805518|4.736741|5.261384|3.776998|0.086766|3.756287|3.548442|30.888705|6.235948|10.705406|4.250150|7.021084|6.949506|6.492759|3.846423|3.010075|4.623712|3.971801|2.408173|2.294690|0.064802|1.945813|1.907102|2.165161|4.391147|8.866335|5.641204|4.962312|5.661335|8.978373|17.731377|0.068181|0.070245|0.064616|0.087961|0.122206|0.083221|0.096349|0.142630|0.098433|0.243576|0.090533|0.063929|0.061914|0.052125|0.050700|0.048438|0.052291|0.058250|0.061257|0.124046|0.107677|0.124496|0.217684|0.500000|
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