Version2.1 2021-01-06T21:43:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN(Cc1csc(n1)c2ccc(cc2)F)c3c(n(c(=O)[nH]c3=O)Cc4ccccc4)N C09614189 RHF 6-31G(d) (6D,7F) CCN(Cc1csc(n1)c2ccc(cc2)F)c3c(n(c(=O)[nH]c3=O)Cc4ccccc4)N C01[X(C23H22F1N5O2S1)] 156 C1 528 CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)Cc1csc(n1)c1ccc(cc1)F CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)Cc1csc(n1)c1ccc(cc1)F CCN(Cc1csc(n1)c2ccc(F)cc2)C3=C(N)N(Cc4ccccc4)C(=O)NC3=O InChIKey=OLJDWPJHRUGCJO-UHFFFAOYSA-N InChI=1S/C23H22FN5O2S/c1-2-28(13-18-14-32-22(26-18)16-8-10-17(24)11-9-16)19-20(25)29(23(31)27-21(19)30)12-15-6-4-3-5-7-15/h3-11,14H,2,12-13,25H2,1H3,(H,27,30,31) InChI=1/C23H22FN5O2S/c1-2-28(13-18-14-32-22(26-18)16-8-10-17(24)11-9-16)19-20(25)29(23(31)27-21(19)30)12-15-6-4-3-5-7-15/h3-11,14H,2,12-13,25H2,1H3,(H,27,30,31)/f/h27H CCN(Cc1csc(n1)c2ccc(cc2)F)c3c(n(c(=O)[nH]c3=O)Cc4ccccc4)N C01[X(C23H22F1N5O2S1)] 156 C01 528 CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)Cc1csc(n1)c1ccc(cc1)F CCN([C]1[C](N)N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C[C]1=CSC(=[N]1)[C]1[CH][CH][C]([CH][CH]1)F CCN(Cc1csc(n1)[C]2[CH][CH][C](F)[CH][CH]2)[C]3[C](N)N(C[C]4[CH][CH][CH][CH][CH]4)C(=O)NC3=O InChIKey=OLJDWPJHRUGCJO-UHFFFAOYSA-N InChI=1S/C23H22FN5O2S/c1-2-28(13-18-14-32-22(26-18)16-8-10-17(24)11-9-16)19-20(25)29(23(31)27-21(19)30)12-15-6-4-3-5-7-15/h3-11,14H,2,12-13,25H2,1H3,(H,27,30,31) InChI=1/C23H22FN5O2S/c1-2-28(13-18-14-32-22(26-18)16-8-10-17(24)11-9-16)19-20(25)29(23(31)27-21(19)30)12-15-6-4-3-5-7-15/h3-11,14H,2,12-13,25H2,1H3,(H,27,30,31)/f/h27H 3283.8276684952 -1802.7404154 1-A 19962.0126 118 410 528 |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| -91.97022 -26.31069 -20.54125 -20.52402 -15.63664 -15.61037 -15.59429 -15.56066 -15.55841 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119.70 134.69 168.00 189.72 222.44 244.38 256.26 285.39 327.09 345.40 380.42 395.12 425.86 437.17 454.19 491.72 545.42 559.59 589.55 597.61 621.99 646.12 658.96 664.96 690.16 695.46 711.85 725.95 761.20 805.52 809.36 862.40 888.33 913.04 928.62 971.21 980.42 988.83 990.98 996.08 1058.82 1087.17 1100.58 1107.26 1130.00 1140.07 1180.76 1197.53 1198.68 1222.35 1239.74 1255.04 1276.63 1285.33 1289.90 1306.22 1335.61 1337.58 1372.51 1388.59 1419.62 1454.22 1468.33 1528.26 1547.47 1566.88 1570.07 1585.12 1591.66 1595.29 1603.87 1615.50 1627.28 1630.10 1699.58 1715.75 1717.85 1741.12 1760.59 1783.89 1820.22 1831.50 1844.76 1848.08 1863.25 1878.02 1901.05 1916.27 1929.20 1968.90 1974.63 1984.05 2002.71 2070.91 2077.00 2080.96 2115.23 2139.58 2170.75 2187.06 2193.06 2220.53 2241.15 2253.86 2254.55 2272.20 2333.74 2338.00 2348.61 2352.91 2365.79 2371.02 2398.73 2405.48 2411.36 2462.29 2534.53 2549.58 2569.23 2577.37 2607.04 2616.85 2637.43 2805.74 2825.11 4612.12 4632.67 4656.50 4692.43 4696.83 4707.96 4729.25 4737.54 4813.24 4828.43 4837.68 4854.20 4860.65 4872.00 4883.55 4888.36 4897.86 4922.96 4961.34 5468.34 5547.50 5622.92 0.457586 0.484025 0.484969 0.395830 -1802.282830 -1802.256390 -1802.255446 -1802.344585 2.989737D-04 MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE CCN(Cc1csc(n1)c2ccc(cc2)F)c3c(n(c(=O)[nH]c3=O)Cc4ccccc4)N C09614189 RHF 6-31G(d) (6D,10F) C1 451.147825 |X|Y|Z| 46.326038 37.072153 128.224542 60.387638 26 6 7 16 21 4 1 |36.858105| |12.501258|36.858105| |7.679148|12.999389|53.358707| |5.041908|7.686256|17.765343|36.858105| |4.072193|5.937507|10.216958|12.639945|36.858105| |3.273561|4.314079|7.306057|7.514782|14.200418|36.858105| |2.773313|3.511821|5.290003|4.760248|7.545533|11.034859|388.023441| |3.230123|4.300223|5.956377|5.285869|8.642166|7.849703|77.710533|36.858105| |3.990641|5.830396|8.069446|7.647052|13.827804|8.306590|53.219311|14.906819|53.358707| |2.866161|3.612522|4.698476|3.877531|5.260768|4.903584|47.862525|12.889833|10.682133|36.858105| 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|3.488620|3.743172|5.719344|3.662302|3.788589|3.877165|24.499639|3.263206|4.640899|2.806931|2.498341|2.196135|2.130709|2.304092|2.658794|4.250714|5.799382|5.189149|8.088324|9.509750|13.915769|25.981001|0.500000| |5.118279|6.110370|10.303944|5.784468|5.658356|5.164839|29.146305|4.173683|6.539534|3.372283|2.830254|2.428903|2.381678|2.666435|3.222936|4.653283|13.155226|7.877763|9.227219|7.698738|9.530915|18.611465|0.259216|36.858105| |4.825740|6.063703|8.801222|5.400807|5.997277|5.388302|33.168896|5.022731|7.671104|4.062309|3.311635|2.806884|2.760686|3.136485|3.888001|5.300810|8.031345|5.366986|6.476455|5.411598|7.567425|11.600599|0.218618|15.891577|73.516695| |3.355042|3.237120|5.316085|3.351550|2.914596|2.858345|16.702510|2.268741|3.407830|1.966813|1.771883|1.591935|1.562992|1.686886|1.904197|3.191751|5.078324|7.648188|17.634128|7.818930|12.440989|7.101068|0.119478|4.457426|6.198265|36.858105| |2.836516|2.832581|4.703867|3.178338|2.781524|2.800773|16.264058|2.158510|3.211708|1.865735|1.700397|1.525084|1.483910|1.585291|1.783947|3.035383|4.199118|5.823813|10.329149|5.559868|9.455766|5.622793|0.098561|3.679550|5.324932|12.557421|36.858105| |2.535450|2.616125|4.348023|3.073055|2.800063|2.938034|17.128821|2.197865|3.207960|1.890518|1.742132|1.554340|1.494942|1.580724|1.778714|3.052880|3.860023|4.900223|8.473104|5.352911|9.606173|5.564471|0.100374|3.564716|5.252188|7.526392|13.676247|36.858105| |2.209201|2.294464|3.750384|2.749136|2.535510|2.692074|15.937512|2.027257|2.928875|1.756960|1.638447|1.467433|1.405063|1.473348|1.646138|2.882121|3.155264|3.787012|5.922530|3.889484|7.008896|4.380015|0.081371|2.921807|4.467845|5.010247|7.911377|13.782938|36.858105| |2.113033|2.165591|3.492458|2.561139|2.319365|2.409447|14.360488|1.863260|2.709871|1.629662|1.519997|1.371048|1.320443|1.386615|1.540707|2.721733|2.839449|3.406134|5.077394|3.239826|5.738595|3.736390|0.069445|2.569515|3.977243|4.424769|6.831492|7.924034|13.715671|36.858105| |2.274276|2.280077|3.662876|2.617287|2.306131|2.329906|13.829384|1.837410|2.709144|1.612324|1.490964|1.349910|1.311830|1.388499|1.542666|2.707383|2.961785|3.668431|5.397103|3.281096|5.703637|3.750142|0.068782|2.608280|4.004038|5.009105|7.891837|6.874081|7.952325|13.785266|36.858105| |2.638797|2.598194|4.219783|2.895792|2.502358|2.486208|14.596814|1.963075|2.928028|1.714825|1.568720|1.417382|1.384825|1.478163|1.651292|2.848856|3.527413|4.663766|7.137511|4.034265|6.876061|4.422907|0.079255|3.039721|4.544838|7.560224|13.727057|7.955277|6.895400|7.940508|13.714359|36.858105| |5.045999|4.996738|9.417565|5.379145|3.969095|3.559798|19.456554|2.774723|4.455508|2.336625|2.035986|1.804951|1.786641|1.972805|2.283927|3.598764|8.016179|13.959246|11.136234|5.271329|7.372361|6.426957|0.105163|5.169091|7.154996|6.932070|5.921869|4.634849|3.770658|3.613606|4.123094|5.359594|53.358707| |17.543619|8.861283|7.603474|4.160617|3.572197|2.915385|18.287040|3.052998|5.017164|2.813956|2.338930|2.151389|2.284833|2.714088|3.114677|4.612918|4.737198|4.045112|4.522918|3.087942|4.677678|4.646979|0.085625|4.203911|7.460984|2.851143|2.451672|2.219847|1.962924|1.887388|2.020709|2.307124|5.355729|0.500000| |17.549224|8.791358|9.488034|4.822312|3.727993|3.048165|18.133787|2.897173|4.825024|2.568260|2.165806|1.964607|2.032483|2.346849|2.709016|4.104004|5.688886|5.246588|5.440036|3.430495|5.093291|4.899765|0.086719|4.378785|7.093901|3.457993|2.958329|2.587987|2.269258|2.208747|2.421458|2.825033|7.702508|0.300764|0.500000| |17.568368|8.763173|9.283501|4.509216|3.787034|3.166082|19.202349|3.050004|4.962392|2.711362|2.279029|2.063574|2.135014|2.470187|2.861528|4.294828|6.831211|5.820718|6.319375|4.224603|6.111185|6.365572|0.111614|5.833488|9.366907|3.771468|3.048591|2.698276|2.304925|2.180365|2.349317|2.774305|7.115539|0.302320|0.301128|0.500000| |8.910151|17.574619|12.599064|7.500738|5.787976|4.130655|24.334574|4.330311|8.184362|3.699490|2.918824|2.568298|2.668548|3.211637|3.978922|5.191903|5.700810|4.426292|4.630174|3.116244|4.636617|4.788986|0.086905|4.663224|8.430102|2.833907|2.562276|2.385414|2.139630|2.047025|2.152256|2.405675|5.906093|0.215156|0.212368|0.173320|0.500000| |8.853105|17.600463|12.241711|6.530737|6.085059|4.472176|27.285812|4.939367|9.031039|4.196582|3.229961|2.811825|2.923096|3.563769|4.541251|5.607635|6.868261|4.757000|5.134154|3.672059|5.359587|6.123684|0.111908|6.568066|13.392325|2.996632|2.620646|2.472525|2.171483|2.026131|2.102328|2.374586|5.632265|0.214073|0.173040|0.210102|0.303788|0.500000| |4.260016|5.659223|12.552032|17.567447|9.010024|7.218737|31.401357|4.418946|7.726608|3.334583|2.807447|2.361798|2.272002|2.513617|3.069270|4.423914|7.258005|6.171896|6.162053|3.925823|5.702790|5.719797|0.099347|5.285510|8.289845|3.646874|3.603867|3.523506|3.170885|2.945202|2.987260|3.281063|8.154713|0.098364|0.118382|0.110044|0.151628|0.136127|0.500000| |4.896633|7.243840|12.569326|17.562882|9.010453|5.863255|29.783352|4.898008|9.615917|3.775171|3.047870|2.579267|2.544164|2.908971|3.631341|4.909197|5.728419|4.641769|4.794163|3.159105|4.705781|4.726591|0.084985|4.470420|7.695598|2.940996|2.822508|2.704698|2.475594|2.362779|2.436515|2.656958|6.380883|0.116315|0.134752|0.115715|0.237110|0.165186|0.303026|0.500000| |3.029105|3.812894|6.676952|6.551582|8.765900|17.803117|55.026253|5.475372|7.799501|3.873440|3.414874|2.737564|2.490100|2.638237|3.226448|4.777265|4.974896|4.259758|5.140671|3.771043|5.757866|5.785235|0.108399|4.918998|8.473598|3.072180|3.101711|3.354540|3.094336|2.717083|2.575489|2.722358|5.051598|0.074377|0.080067|0.082692|0.100438|0.106376|0.203963|0.142836|0.500000| |2.226836|2.673201|3.668072|3.055066|3.997639|4.312570|48.469087|6.957066|6.502529|8.882844|17.725470|8.982042|5.698698|4.952044|5.639772|9.638808|2.556502|2.199432|2.776250|2.131789|3.483984|3.338469|0.069114|2.764708|5.646044|1.772560|1.719559|1.783046|1.688375|1.558867|1.514940|1.583071|2.736324|0.060176|0.056989|0.059794|0.075001|0.082123|0.078054|0.081772|0.101323|0.500000| |1.918903|2.209196|2.913178|2.314917|2.781859|2.825037|26.135711|4.089974|4.486889|5.612486|8.857655|17.746353|8.961976|5.641755|4.949633|16.714180|2.033361|1.786364|2.280053|1.747052|2.899712|2.690780|0.056127|2.183150|4.412894|1.485842|1.432542|1.467346|1.394653|1.304429|1.279009|1.335011|2.256984|0.053336|0.049237|0.051570|0.062517|0.067716|0.059272|0.063564|0.069426|0.214888|0.500000| |2.620301|2.999025|3.563682|2.672437|3.029694|2.730503|21.910592|4.121965|5.269446|5.613257|4.953623|5.644132|8.957262|17.743697|8.869493|16.716512|2.378383|2.036511|2.522264|1.897270|3.078226|2.957050|0.060408|2.507760|5.180337|1.628631|1.523219|1.506822|1.403413|1.328029|1.338029|1.427599|2.591864|0.077067|0.065129|0.068333|0.087266|0.095697|0.064964|0.075723|0.065798|0.107551|0.124604|0.500000| |3.659784|4.696280|5.366480|4.090512|4.897618|4.015261|31.040892|7.176775|10.131737|8.938748|5.659824|4.950887|5.682174|8.933482|17.765346|9.611234|3.392944|2.739781|3.264486|2.433119|3.819461|3.911334|0.077954|3.556986|7.665675|2.038029|1.888743|1.860061|1.707728|1.602946|1.619513|1.748986|3.422103|0.104443|0.087826|0.092710|0.138415|0.161449|0.093120|0.115089|0.091264|0.124176|0.107531|0.213095|0.500000| |3.022482|2.894692|4.573336|2.916523|2.625970|2.607026|15.689801|2.122583|3.134555|1.865201|1.695410|1.533630|1.506428|1.617258|1.809227|3.092338|4.306178|5.761309|12.666745|7.845554|15.072233|6.911703|0.121866|4.095742|5.850344|17.692929|8.910240|6.656434|4.592326|3.994640|4.354126|6.005636|6.898641|0.073020|0.084889|0.095514|0.070616|0.076297|0.086341|0.071703|0.077325|0.047146|0.039932|0.043461|0.053448|0.500000| |3.590202|3.312512|5.299905|3.261647|2.773810|2.651713|15.610436|2.170337|3.292840|1.899161|1.704284|1.541414|1.526710|1.657396|1.863487|3.128994|4.823385|7.173195|12.495334|5.968602|9.429983|6.087458|0.103969|4.075400|5.794941|17.635782|8.871916|5.577066|4.182766|3.979161|4.774902|7.319275|10.318469|0.084426|0.106123|0.112426|0.080889|0.083478|0.097013|0.081352|0.077667|0.047009|0.039902|0.044789|0.055833|0.302990|0.500000| |2.556723|2.669447|4.427579|3.123501|2.932433|3.139311|18.429670|2.326336|3.358193|1.993623|1.840057|1.634580|1.564884|1.650858|1.862620|3.185731|4.054976|4.954890|9.028546|6.462819|12.198791|6.517689|0.118810|3.951363|5.783469|6.986891|8.905581|17.726099|8.931517|5.641340|4.953481|5.654171|5.880330|0.062298|0.070985|0.076370|0.066889|0.071381|0.097962|0.075141|0.100170|0.052491|0.042852|0.043523|0.053883|0.186472|0.140515|0.500000| |2.040483|2.143277|3.468937|2.591337|2.458443|2.670412|16.074347|2.005794|2.853984|1.742849|1.642029|1.469697|1.397152|1.453433|1.619096|2.868053|2.890740|3.326613|5.124229|3.553084|6.508562|4.130110|0.078452|2.752670|4.289404|4.087753|5.636662|8.941557|17.716693|8.905006|5.652681|4.963595|4.402481|0.050812|0.057614|0.058915|0.055811|0.057054|0.082438|0.064915|0.086105|0.047389|0.038996|0.038304|0.046255|0.107843|0.096152|0.215834|0.500000| |1.910983|1.965717|3.126108|2.328387|2.136414|2.231271|13.502523|1.746951|2.520326|1.538899|1.446932|1.310143|1.259029|1.314741|1.452690|2.604499|2.489192|2.892988|4.214545|2.763571|4.916474|3.275612|0.061738|2.277640|3.589996|3.540618|4.930532|5.640594|8.897835|17.718811|8.920035|5.643678|4.169692|0.047904|0.055400|0.054331|0.052185|0.051338|0.073860|0.060446|0.069672|0.041360|0.034786|0.034976|0.041758|0.090882|0.090567|0.124121|0.214651|0.500000| |2.135792|2.124336|3.351034|2.404599|2.117875|2.121283|12.738376|1.709289|2.519108|1.513022|1.402964|1.277658|1.245742|1.317552|1.455551|2.582086|2.639706|3.189554|4.547973|2.809536|4.877546|3.292136|0.060912|2.326157|3.625182|4.090912|5.629471|4.952554|5.647371|8.917766|17.716844|8.911262|4.973345|0.053224|0.063724|0.060704|0.056377|0.054282|0.075399|0.063364|0.064360|0.039510|0.033690|0.035399|0.042439|0.100950|0.113731|0.107533|0.124132|0.214692|0.500000| |2.756681|2.637534|4.198602|2.816827|2.402473|2.337816|13.833296|1.897028|2.849454|1.670083|1.521816|1.382617|1.361287|1.460474|1.626362|2.808514|3.443832|4.545734|6.676526|3.746064|6.309110|4.186361|0.075034|2.929050|4.405719|7.020045|8.909510|5.646983|4.961119|5.650925|8.919682|17.684637|7.537430|0.067005|0.083651|0.080516|0.067982|0.066256|0.086917|0.072904|0.069737|0.042359|0.036109|0.039427|0.048147|0.156454|0.225579|0.124131|0.107662|0.124206|0.215719|0.500000| |5.654238|5.821245|11.409862|6.443755|4.363596|3.738494|20.187859|2.954873|4.880137|2.473221|2.130235|1.883102|1.871638|2.084211|2.432139|3.754352|7.753458|9.687654|8.128976|4.362787|6.237851|5.707732|0.095699|4.890455|7.082068|5.088245|4.618806|3.864816|3.308346|3.223234|3.614876|4.391093|25.993550|0.120233|0.184953|0.149931|0.144829|0.126280|0.196013|0.161781|0.105743|0.058080|0.047796|0.055922|0.075189|0.111468|0.152571|0.101330|0.080794|0.078028|0.091795|0.126576|0.500000| 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