Version2.1 2020-12-27T09:43:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1C)c2csc3c2c(=O)n(c(n3)S[C@@H](C)c4nnc(o4)c5ccccc5)C C20074354 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1C)c2csc3c2c(=O)n(c(n3)S[C@@H](C)c4nnc(o4)c5ccccc5)C C01[X(C25H22N4O2S2)] 159 C1 547 C[C@@H](c1nnc(o1)c1ccccc1)Sc1nc2scc(c2c(=O)n1C)c1ccc(c(c1)C)C C[C@@H](c1nnc(o1)c1ccccc1)Sc1nc2scc(c2c(=O)n1C)c1ccc(c(c1)C)C C[C@H](SC1=Nc2scc(c3ccc(C)c(C)c3)c2C(=O)N1C)c4oc(nn4)c5ccccc5 InChIKey=IRUKDPWERFQMTC-INIZCTEOSA-N InChI=1S/C25H22N4O2S2/c1-14-10-11-18(12-15(14)2)19-13-32-23-20(19)24(30)29(4)25(26-23)33-16(3)21-27-28-22(31-21)17-8-6-5-7-9-17/h5-13,16H,1-4H3/t16-/m0/s1 InChI=1/C25H22N4O2S2/c1-14-10-11-18(12-15(14)2)19-13-32-23-20(19)24(30)29(4)25(26-23)33-16(3)21-27-28-22(31-21)17-8-6-5-7-9-17/h5-13,16H,1-4H3/t16-/m0/s1 Cc1ccc(cc1C)c2csc3c2c(=O)n(c(n3)S[C@@H](C)c4nnc(o4)c5ccccc5)C C01[X(C25H22N4O2S2)] 159 C01 547 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2340.00 2350.22 2357.48 2358.31 2360.59 2360.71 2370.72 2386.53 2389.93 2403.51 2418.30 2486.67 2527.96 2550.67 2554.80 2592.22 2621.27 2627.87 2636.22 2808.55 4601.32 4606.50 4651.05 4671.59 4675.01 4675.28 4718.58 4722.64 4753.12 4773.76 4780.40 4795.90 4831.21 4839.00 4840.44 4859.08 4875.27 4891.91 4893.79 4897.60 4901.09 4953.05 0.458071 0.486164 0.487108 0.394589 -2121.615985 -2121.587893 -2121.586949 -2121.679467 3.103069D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE Cc1ccc(cc1C)c2csc3c2c(=O)n(c(n3)S[C@@H](C)c4nnc(o4)c5ccccc5)C C20074354 RHF 6-31G(d) (6D,10F) C1 474.118420 |X|Y|Z| 38.626374 47.897541 153.941685 65.793723 28 6 7 8 16 21 4 1 2 |36.858105| |12.606117|36.858105| |7.577897|13.723705|36.858105| |5.014742|7.869188|13.776391|36.858105| |4.411679|6.786307|7.943718|13.743089|36.858105| |5.016363|7.935577|6.957936|7.988772|13.693592|36.858105| |7.516257|13.624811|7.948109|6.833545|7.832901|13.732146|36.858105| 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|1.246766|1.375139|1.477732|1.646507|1.694652|1.545687|1.402383|1.290666|1.917000|1.907284|15.861770|2.487633|2.210250|2.265888|3.623673|3.646271|3.147183|4.095890|30.011891|5.301197|0.127268|4.473580|8.986582|18.815320|53.358707| |1.294380|1.431995|1.552063|1.738661|1.776881|1.603834|1.452521|1.326899|2.018139|2.006730|16.736699|2.636665|2.335514|2.387212|3.799712|3.840959|3.329138|4.348513|31.120050|5.399753|0.138457|4.175479|9.068944|12.209183|20.404160|36.858105| |1.418500|1.587162|1.732746|1.971413|2.027221|1.805594|1.615162|1.461497|2.350550|2.335605|19.973913|3.231449|2.785974|2.830484|4.394463|4.664951|4.253056|5.571733|41.080561|7.790951|0.205391|5.122836|14.202158|11.996821|11.989825|14.206116|73.516695| |1.236620|1.358348|1.474866|1.638164|1.653958|1.495133|1.366626|1.249839|1.852263|1.842066|15.053563|2.330072|2.104978|2.148828|3.476208|3.368803|2.816179|3.703970|24.571011|3.934856|0.106722|3.189133|5.437109|7.267476|10.507207|12.993589|13.953254|36.858105| |1.136709|1.238111|1.334871|1.466221|1.477920|1.350229|1.244549|1.147245|1.634177|1.626342|13.097726|1.999931|1.831028|1.872258|3.071052|2.893121|2.367774|3.116843|20.287523|3.179184|0.085162|2.731521|4.181899|6.059847|8.802334|7.728664|9.200298|13.685157|36.858105| |1.087916|1.177992|1.269720|1.384719|1.385767|1.269311|1.178032|1.087903|1.516975|1.509984|11.992328|1.811760|1.678671|1.713369|2.839534|2.603337|2.091410|2.766113|17.303037|2.637560|0.072049|2.301157|3.265588|4.592091|5.994925|5.101146|7.017757|7.938843|13.790227|36.858105| |1.120264|1.213204|1.314590|1.434283|1.425479|1.299150|1.207148|1.110135|1.557294|1.549664|12.241605|1.844243|1.716266|1.746397|2.899602|2.630255|2.098563|2.787775|16.940173|2.543745|0.071106|2.190878|3.053253|4.102099|5.065674|4.497037|6.713211|6.876978|7.938188|13.726630|36.858105| |1.214924|1.324928|1.446775|1.592903|1.580365|1.425802|1.316836|1.201690|1.741190|1.731526|13.781378|2.091611|1.934048|1.962741|3.230831|2.969821|2.389663|3.181236|19.186307|2.881617|0.082190|2.405061|3.448438|4.419253|5.332256|5.080932|8.016139|7.935958|6.863881|7.930473|13.757294|36.858105| |1.284757|1.413138|1.546516|1.722018|1.722689|1.544534|1.412652|1.283860|1.927037|1.915424|15.554293|2.400154|2.180403|2.214911|3.587995|3.427338|2.833234|3.755862|23.557567|3.640857|0.103691|2.912631|4.594283|5.682172|7.030175|7.672213|11.923000|13.713261|7.907472|6.866556|7.939916|13.757539|36.858105| |2.149182|2.495838|2.844308|3.365787|3.353033|2.824683|2.490247|2.141800|3.757633|3.152483|23.207749|4.629193|5.086200|7.753518|12.579374|17.675020|7.732332|7.075745|46.523934|4.075169|0.107931|3.527910|3.439769|4.071745|3.609265|2.764502|5.771678|2.446921|2.129245|1.920508|1.929504|2.154751|2.465325|36.858105| |17.536730|8.817084|5.892394|4.292800|3.945355|4.575635|6.659310|6.493145|3.024487|2.675368|15.435510|2.237936|2.628751|2.622522|5.253586|3.008353|1.975014|2.685422|12.029584|1.540140|0.044076|1.504020|1.394135|1.761208|1.655318|1.255537|2.437224|1.196301|1.103470|1.054609|1.081201|1.167526|1.235536|2.104003|0.500000| |17.535773|8.813013|5.877300|4.284131|3.942375|4.576268|6.666004|6.503768|3.032606|2.773336|15.760953|2.212766|2.560224|2.465275|4.786037|2.838974|1.900133|2.630956|11.554768|1.504407|0.043515|1.463453|1.365687|1.719854|1.623587|1.238098|2.405106|1.186169|1.093013|1.048668|1.080662|1.169865|1.233076|1.951654|0.302679|0.500000| |17.584459|8.856515|7.319161|4.780832|3.968431|4.185430|5.557904|4.726384|3.039935|2.674664|15.460423|2.253024|2.654027|2.658402|5.347106|3.046032|1.994284|2.705432|12.143581|1.550690|0.044666|1.490353|1.412811|1.775663|1.681101|1.286487|2.500072|1.235783|1.136986|1.092088|1.128269|1.224005|1.288960|2.133847|0.302054|0.301968|0.500000| |7.058955|8.936555|17.704696|8.968758|5.658812|4.994964|5.649413|4.085892|4.109414|3.377327|19.068701|2.889498|3.579021|3.641343|7.591478|3.974343|2.524826|3.397988|14.872067|1.858856|0.054059|1.747686|1.676079|2.072623|1.956179|1.514063|2.987061|1.450523|1.316675|1.259177|1.308750|1.439093|1.527817|2.732167|0.153371|0.152860|0.226891|0.500000| |4.102726|5.627206|8.945525|17.751860|8.908645|5.661671|4.934344|3.545931|6.960756|4.967126|27.135837|4.429363|6.128043|6.073516|12.322435|5.911696|3.626424|4.912273|19.777426|2.418077|0.071757|2.215795|2.119811|2.552791|2.379268|1.864087|3.783046|1.762091|1.565873|1.479175|1.540909|1.725474|1.869277|3.735389|0.099738|0.099473|0.114168|0.217219|0.500000| |4.088517|5.648694|4.995416|5.674798|8.943993|17.709463|8.953062|7.088695|7.131312|6.608147|30.733510|4.073069|4.901496|4.031477|7.125716|4.338741|2.962758|4.363234|16.616047|2.187982|0.064245|2.187578|1.878033|2.319163|2.115117|1.602300|3.205792|1.484730|1.342749|1.257892|1.281237|1.401994|1.523488|2.702029|0.107756|0.107696|0.096135|0.108226|0.124429|0.500000| |6.496957|6.660699|4.573425|3.954590|4.276505|5.888156|8.810492|17.535542|3.364175|3.215482|17.801456|2.400384|2.734585|2.521820|4.724138|2.902164|1.981442|2.807457|11.932894|1.580663|0.045812|1.569559|1.416151|1.785068|1.667318|1.261968|2.460614|1.196013|1.100921|1.048671|1.072968|1.159858|1.232424|1.946879|0.173059|0.211411|0.133018|0.107536|0.090119|0.153421|0.500000| |6.499708|6.666339|4.580748|3.961710|4.281769|5.892823|8.813453|17.537947|3.353930|3.066375|17.339888|2.432925|2.818938|2.691046|5.172126|3.083928|2.066893|2.874166|12.458277|1.622335|0.046470|1.620056|1.447971|1.831471|1.701738|1.280435|2.495024|1.206367|1.111576|1.054571|1.073443|1.157519|1.234830|2.097981|0.211108|0.173417|0.133021|0.107700|0.090313|0.153782|0.302699|0.500000| |4.726083|5.557086|4.187707|3.984278|4.776008|7.332408|8.851093|17.582641|3.870042|3.724445|20.349251|2.725626|3.106137|2.810278|5.177893|3.212760|2.202617|3.149129|13.096598|1.737536|0.050236|1.751128|1.534543|1.932291|1.784840|1.342868|2.632303|1.258681|1.155261|1.092010|1.110573|1.200910|1.287313|2.121597|0.132948|0.133090|0.103909|0.096105|0.090673|0.228207|0.302019|0.302111|0.500000| |2.972759|3.800197|3.910963|4.872071|6.812592|6.340770|4.539435|3.796551|8.820221|17.795351|55.290656|5.446689|5.704550|4.043989|6.448066|4.537510|3.343399|5.394837|18.327654|2.537909|0.078169|2.483155|2.154501|2.601016|2.375211|1.830733|3.731854|1.697801|1.512878|1.414860|1.454153|1.614917|1.766899|2.689105|0.075625|0.080994|0.075309|0.091325|0.122379|0.194441|0.097844|0.088814|0.112662|0.500000| |1.453339|1.639968|1.734129|1.976065|2.149717|1.979993|1.735308|1.602573|2.561019|2.653056|24.208776|3.689714|2.994187|2.865228|4.358243|4.551559|4.330225|6.423780|36.056656|8.865007|0.212493|17.570621|6.910599|8.578508|6.114849|4.147708|8.730842|3.194653|2.763788|2.327083|2.204177|2.403314|2.896201|2.964801|0.039449|0.038710|0.039130|0.045430|0.056812|0.057210|0.041695|0.042627|0.046340|0.066190|0.500000| |1.647159|1.887245|1.999521|2.316403|2.572721|2.349689|2.018787|1.845335|3.147813|3.198869|29.596934|4.887250|3.846691|3.677262|5.407893|5.992313|6.025785|9.062565|45.447865|8.875643|0.213521|17.619592|5.549199|6.500823|4.887188|3.452587|7.454449|2.764515|2.393243|2.062293|1.990674|2.187949|2.598209|3.706285|0.044823|0.043502|0.044060|0.051743|0.066265|0.068366|0.047334|0.049056|0.053599|0.077421|0.300759|0.500000| |1.471696|1.656288|1.754802|1.991116|2.145805|1.975068|1.742360|1.606756|2.513408|2.501897|21.654840|3.533140|3.003414|3.040551|4.668907|5.049884|4.710683|6.212439|44.896812|8.797644|0.173098|17.615950|6.895605|9.313315|6.231037|4.040472|8.278869|3.084750|2.706364|2.270510|2.130360|2.299431|2.757410|3.449326|0.040259|0.038862|0.039723|0.046135|0.057350|0.056649|0.041499|0.043217|0.046228|0.061993|0.301364|0.299813|0.500000| |1.103276|1.199765|1.286744|1.409727|1.427768|1.312140|1.210341|1.120811|1.576623|1.569649|12.640812|1.928011|1.765303|1.808029|2.970142|2.799019|2.291522|3.010286|19.863911|3.137765|0.082166|2.774836|4.158698|6.462345|9.836606|7.172785|8.487573|8.923159|17.745217|8.902912|5.639959|4.949510|5.640559|2.069985|0.029860|0.029470|0.030583|0.035174|0.041580|0.036387|0.029835|0.030238|0.031430|0.040599|0.078416|0.066954|0.077924|0.500000| |1.026557|1.106192|1.186784|1.286362|1.287416|1.186662|1.106325|1.026716|1.400300|1.394398|10.995358|1.651075|1.538881|1.571251|2.620812|2.370955|1.888663|2.499814|15.501295|2.346478|0.063755|2.095386|2.849493|4.083993|5.204007|4.147158|5.866593|5.647218|8.943091|17.724669|8.903828|5.642546|4.949222|1.757284|0.027708|0.027528|0.028628|0.032726|0.037990|0.032706|0.027532|0.027710|0.028634|0.036462|0.059031|0.052472|0.057972|0.214732|0.500000| |1.076011|1.159208|1.253690|1.358860|1.345136|1.230687|1.149955|1.060404|1.457610|1.450854|11.340323|1.695052|1.590964|1.616922|2.705730|2.406988|1.897755|2.527973|15.041854|2.231298|0.062593|1.952062|2.606713|3.507308|4.198611|3.586716|5.554419|4.954142|5.648260|8.909449|17.718367|8.920390|5.647781|1.769330|0.028840|0.028894|0.030170|0.034793|0.040473|0.033662|0.028562|0.028508|0.029413|0.038040|0.054573|0.049818|0.052830|0.124039|0.214786|0.500000| |1.238917|1.349626|1.479583|1.626562|1.602266|1.441349|1.334700|1.214649|1.756984|1.746978|13.772769|2.077677|1.936230|1.957377|3.236955|2.921483|2.323461|3.110494|18.098891|2.671312|0.077447|2.239920|3.072864|3.873864|4.474660|4.129210|6.964200|5.647001|4.947800|5.640851|8.912050|17.724248|8.931450|2.109362|0.032942|0.033181|0.034783|0.041052|0.049152|0.039192|0.032667|0.032438|0.033609|0.045415|0.061979|0.057478|0.059104|0.107474|0.124054|0.214926|0.500000| |1.380565|1.530296|1.687349|1.899129|1.899349|1.684174|1.529415|1.379047|2.148245|2.133589|17.496442|2.729534|2.456179|2.482683|3.973712|3.860571|3.233311|4.308462|26.435509|4.070604|0.120239|3.134976|4.952400|5.704516|6.533917|7.061504|13.491418|8.905297|5.632402|4.950584|5.648462|8.919296|17.742131|2.725535|0.036729|0.036739|0.038458|0.046202|0.057742|0.046019|0.036708|0.036697|0.038382|0.054236|0.085629|0.078317|0.080632|0.124128|0.107493|0.124211|0.215415|0.500000| |2.348379|2.730248|3.151076|3.691288|3.561204|2.991368|2.676044|2.276832|3.794525|3.095457|21.687225|4.168538|4.907043|7.799048|15.618730|12.575999|5.740028|5.891928|34.036424|3.331105|0.089925|2.976052|2.884540|3.485470|3.149091|2.408746|4.918421|2.179776|1.924368|1.760944|1.779259|1.973844|2.214621|17.738453|0.064104|0.058412|0.065161|0.084743|0.114100|0.077935|0.057183|0.062488|0.061865|0.074098|0.071260|0.087392|0.081094|0.051945|0.045071|0.045778|0.054179|0.067504|0.500000| |2.003678|2.296375|2.629685|3.073184|2.997937|2.533704|2.263590|1.958248|3.338983|2.876587|21.491897|4.142031|4.367607|6.012835|9.877763|12.329558|6.855846|6.487782|48.147662|4.152187|0.109849|3.428109|3.664818|4.300090|3.888196|3.037213|6.357388|2.708833|2.331849|2.100642|2.121761|2.391805|2.754223|17.616750|0.054171|0.050885|0.055822|0.071434|0.096417|0.067149|0.050060|0.053176|0.053686|0.069029|0.080893|0.096368|0.093149|0.062377|0.052994|0.053772|0.064995|0.085125|0.300552|0.500000| |2.000047|2.293862|2.546084|2.944282|2.998901|2.613393|2.319505|2.036624|3.343143|2.883870|21.557468|4.147799|4.365319|6.010004|9.872152|12.329524|6.868826|6.501635|48.177492|4.165484|0.105557|3.755799|3.515383|4.265376|3.711107|2.766446|5.686799|2.410115|2.119958|1.896601|1.877737|2.069082|2.371449|17.619159|0.055005|0.050722|0.054827|0.067698|0.087963|0.070734|0.051368|0.055831|0.056545|0.069162|0.086124|0.109534|0.105779|0.058045|0.048485|0.047760|0.055639|0.071634|0.300641|0.299356|0.500000| 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