Version2.1 2020-12-26T20:22:02Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2Cc5ccco5)C#N C10682881 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2Cc5ccco5)C#N C01[X(C24H20N4O3S2)] 153 C1 543 N#Cc1cccc(c1)NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 N#Cc1cccc(c1)NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 O=C(CSC1=Nc2sc3CCCCc3c2C(=O)N1Cc4occc4)Nc5cccc(c5)C#N InChIKey=UHPDKBHJCLDGRU-UHFFFAOYSA-N InChI=1S/C24H20N4O3S2/c25-12-15-5-3-6-16(11-15)26-20(29)14-32-24-27-22-21(18-8-1-2-9-19(18)33-22)23(30)28(24)13-17-7-4-10-31-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,26,29) InChI=1/C24H20N4O3S2/c25-12-15-5-3-6-16(11-15)26-20(29)14-32-24-27-22-21(18-8-1-2-9-19(18)33-22)23(30)28(24)13-17-7-4-10-31-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,26,29)/f/h26H c1cc(cc(c1)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2Cc5ccco5)C#N C01[X(C24H20N4O3S2)] 153 C01 543 N#Cc1cccc(c1)NC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 N#C[C]1[CH][CH][CH][C]([CH]1)NC(=O)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1CC1=[CH][CH]=CO1)CCCC3 O=C(CS[C]1[N][C]2SC3=C(CCCC3)[C]2C(=O)N1Cc4occc4)N[C]5[CH][CH][CH][C]([CH]5)C#N InChIKey=UHPDKBHJCLDGRU-UHFFFAOYSA-N InChI=1S/C24H20N4O3S2/c25-12-15-5-3-6-16(11-15)26-20(29)14-32-24-27-22-21(18-8-1-2-9-19(18)33-22)23(30)28(24)13-17-7-4-10-31-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,26,29) InChI=1/C24H20N4O3S2/c25-12-15-5-3-6-16(11-15)26-20(29)14-32-24-27-22-21(18-8-1-2-9-19(18)33-22)23(30)28(24)13-17-7-4-10-31-17/h3-7,10-11H,1-2,8-9,13-14H2,(H,26,29)/f/h26H 3425.7390544871 -2157.9112876 1-A 24979.9326 124 419 543 |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| -91.98242 -91.97436 -20.62893 -20.56675 -20.53843 -15.64418 -15.63434 -15.58016 -15.57281 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 7 6 8 6 16 6 7 6 6 6 6 16 6 6 6 6 6 8 7 6 6 6 6 6 8 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9846.3134 37076.0271 45329.3571 1.00000 0.00283 0.00090 -0.00283 1.00000 -0.00047 -0.00090 0.00047 1.00000 1 0.00880 0.00234 0.00191 0.18329 0.04868 0.03981 13.57 17.97 37.01 41.21 50.65 58.79 66.12 72.83 108.53 115.22 140.53 150.72 172.64 192.95 208.63 232.68 235.70 269.57 292.77 365.18 380.51 386.68 390.17 407.25 460.50 491.68 520.62 534.76 551.51 560.23 571.74 626.72 657.62 673.67 712.30 731.05 739.35 756.68 803.08 831.36 870.93 886.27 912.84 916.15 919.78 947.73 977.71 987.76 1007.76 1021.48 1033.20 1088.71 1097.77 1111.08 1165.16 1170.33 1196.69 1239.67 1256.21 1267.88 1291.45 1295.62 1306.86 1311.07 1365.33 1398.78 1413.35 1440.96 1450.75 1465.83 1470.07 1475.93 1484.62 1488.77 1511.26 1513.77 1516.62 1565.01 1590.26 1597.45 1598.42 1631.23 1654.44 1683.18 1739.71 1740.23 1748.22 1769.84 1810.30 1815.71 1821.93 1842.14 1868.99 1873.76 1882.41 1898.78 1903.98 1941.51 1962.01 1994.72 1997.30 2013.64 2029.68 2054.45 2101.31 2135.44 2138.17 2154.62 2169.04 2179.12 2201.83 2220.17 2248.07 2269.05 2290.64 2303.67 2337.45 2352.11 2357.20 2357.44 2377.88 2377.91 2436.99 2451.11 2493.08 2504.93 2575.03 2581.02 2606.57 2607.63 2799.76 2846.97 3752.77 4591.74 4599.46 4606.97 4615.92 4648.73 4668.32 4674.96 4706.90 4721.46 4743.53 4782.93 4826.66 4831.42 4871.42 4900.06 4945.94 4963.78 4991.43 5013.10 5562.94 0.436119 0.463327 0.464271 0.372222 -2157.475169 -2157.447961 -2157.447017 -2157.539066 3.087339D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE c1cc(cc(c1)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2Cc5ccco5)C#N C10682881 RHF 6-31G(d) (6D,10F) C1 476.097684 |X|Y|Z| 70.740184 139.184286 24.565418 62.305567 29 6 7 8 16 23 3 1 2 |36.858105| |13.775543|36.858105| |8.000436|13.734307|36.858105| |6.845252|7.845785|13.700838|36.858105| |7.894827|6.815206|7.959035|13.719353|36.858105| |13.793216|7.944385|6.942891|7.935226|13.680444|36.858105| |5.191493|4.535066|5.132912|7.730823|13.534207|7.977428|53.358707| |3.889850|3.662136|4.315634|6.287568|7.627776|5.151615|19.031265|36.858105| |3.600889|3.605640|4.496671|6.601337|6.511854|4.440565|11.440443|15.943968|73.516695| |3.143809|2.903860|3.235771|4.216979|5.048622|4.019124|10.813871|12.532916|14.175235|36.858105| |2.505959|2.412393|2.721031|3.392651|3.654880|2.997853|6.536607|7.013905|11.894216|10.530689|388.023441| |2.170635|2.055882|2.238208|2.674516|2.935547|2.559762|5.064617|4.645319|7.492380|6.998471|76.441722|36.858105| |2.233725|2.071440|2.210882|2.624638|2.974309|2.662586|5.188576|4.464385|6.802537|6.928709|51.373195|14.889136|53.358707| |1.964617|1.824245|1.919612|2.220614|2.485139|2.290841|4.140935|3.395284|5.344399|4.656866|34.817227|8.511931|19.070669|36.858105| |1.741903|1.640292|1.730825|1.976942|2.159613|1.992809|3.497332|2.878852|4.710552|3.720786|30.175338|7.009326|10.711328|14.033236|36.858105| |1.585576|1.490255|1.553844|1.746427|1.903478|1.791478|3.013505|2.405931|3.954087|2.975683|22.889321|4.593102|7.094565|8.125506|13.145538|36.858105| |1.632012|1.516748|1.564417|1.752235|1.935301|1.848926|3.061620|2.386384|3.856179|2.942850|21.290301|4.089158|6.792123|7.682539|8.245737|14.181594|36.858105| |1.913018|1.749991|1.801520|2.047124|2.320179|2.216087|3.776899|2.918990|4.551855|3.762582|25.359297|4.935626|9.569540|11.023548|7.431827|7.367656|10.862891|388.023441| |1.495062|1.389377|1.419226|1.567537|1.723074|1.671859|2.669240|2.040137|3.322389|2.427538|17.262699|3.093272|4.923597|4.814692|5.057268|7.515518|12.658541|47.529001|36.858105| |1.351570|1.268951|1.300642|1.427863|1.547673|1.496079|2.370510|1.824634|3.022459|2.134134|15.618562|2.753439|4.163635|3.909985|4.450439|6.682371|7.661389|32.718106|12.425615|36.858105| |1.325437|1.253623|1.294537|1.424520|1.531377|1.465769|2.347844|1.832368|3.066505|2.145040|16.182718|2.884767|4.221043|3.956611|4.894119|7.595565|6.763739|29.723631|7.543949|12.451644|36.858105| |1.413255|1.340567|1.397266|1.552965|1.667533|1.574532|2.588479|2.059280|3.453481|2.457908|19.203979|3.593971|5.157056|5.030621|7.229481|12.618061|7.610917|33.491214|6.282040|7.516160|12.432787|36.858105| |1.705043|1.629254|1.742765|1.996601|2.137603|1.939235|3.442200|2.918977|4.932284|3.706370|33.636654|7.837764|9.121806|7.922858|13.177700|7.302036|5.136177|34.436255|3.731105|3.540293|4.048864|5.883460|36.858105| |1.550871|1.494271|1.597057|1.807612|1.907618|1.740247|3.005939|2.521408|4.351261|3.058183|27.389750|5.424288|6.421001|5.393337|8.077089|6.226639|4.383813|27.525079|3.415202|3.440556|4.135179|6.132454|15.897877|73.516695| |1.890532|1.814726|1.971519|2.302645|2.458466|2.174695|4.046214|3.596028|6.128060|4.737976|50.510476|13.926001|11.060901|7.180600|7.960717|5.019964|4.081516|30.940852|3.097856|2.875908|3.142784|4.118684|13.470516|14.922813|53.358707| |1.801998|1.762065|1.938498|2.250740|2.330639|2.042378|3.736506|3.355694|6.056881|4.069289|45.548083|7.650597|7.033630|4.617195|5.096974|3.777076|3.150888|23.154513|2.540905|2.436574|2.683112|3.398895|7.784401|12.637976|17.599130|36.858105| |1.764496|1.737954|1.918068|2.214383|2.265143|1.984755|3.578152|3.189964|5.867999|3.714850|39.438143|5.847664|5.885220|3.891757|4.186023|3.285325|2.810913|20.639440|2.323585|2.257957|2.431884|3.020715|5.700453|9.755249|10.447247|12.754375|36.858105| |1.800549|1.798120|2.009228|2.316683|2.316524|2.009408|3.596115|3.220936|6.168374|3.538392|36.243871|4.619859|4.904128|3.187549|3.287405|2.692176|2.385042|17.780160|2.022319|1.963177|2.081248|2.497076|4.097171|7.044762|7.114238|7.342121|14.206051|36.858105| |1.675006|1.672202|1.847795|2.094238|2.095597|1.849974|3.197299|2.763512|5.198460|2.994831|27.802597|3.747776|4.245350|2.860563|2.972481|2.521857|2.252251|16.528276|1.942110|1.911282|2.005187|2.382028|3.564855|6.277212|5.667604|5.144163|8.576452|13.229097|36.858105| |1.595035|1.574252|1.716164|1.937360|1.972999|1.766194|3.031414|2.581382|4.707643|2.888329|26.338281|3.900003|4.485098|3.136260|3.370669|2.868659|2.511671|17.983512|2.151341|2.144289|2.259676|2.738159|4.100990|7.380092|6.174745|5.342130|8.790350|8.608373|14.233488|36.858105| 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|17.732108|8.925103|5.668955|4.938824|5.634184|8.954401|5.742751|3.278766|5.377652|2.777951|15.972805|1.995679|2.822337|1.852075|1.646939|1.515717|1.571032|13.043022|1.453441|1.313403|1.281369|1.355409|1.599981|2.596516|2.384544|1.663141|1.627847|1.651540|1.548579|1.486043|2.711078|4.163056|4.627112|0.500000| |8.884459|17.749379|8.901305|5.608939|4.924484|5.642223|4.916562|3.043454|5.392871|2.496355|15.148560|1.843506|2.524900|1.654719|1.501563|1.375247|1.399300|11.354325|1.291683|1.186039|1.171611|1.246566|1.492880|2.452154|2.243657|1.609059|1.592124|1.649431|1.545694|1.457225|2.627775|7.167396|7.515939|0.213741|0.500000| |4.946690|5.618210|8.908326|17.833676|8.894548|5.643012|9.512127|6.863721|15.205896|4.440696|26.713706|2.840793|3.691782|2.274576|2.042338|1.786459|1.770744|14.591048|1.573467|1.441606|1.449461|1.593087|2.097897|3.383410|3.344992|2.447987|2.419667|2.571678|2.291136|2.086373|3.800254|7.189774|7.509174|0.107438|0.123903|0.500000| |8.954211|5.655673|4.986654|5.643255|8.899584|17.697868|10.030298|4.829346|7.099821|4.074281|21.105625|2.618933|3.808456|2.422043|2.079200|1.879659|1.966290|17.036711|1.781696|1.577458|1.532657|1.638637|1.988996|3.154123|3.005133|2.036636|1.966762|1.963634|1.814764|1.754461|3.254045|3.616935|4.049604|0.216884|0.124189|0.123984|0.500000| |4.932433|4.078849|4.299045|5.750195|9.348564|7.671590|26.054179|9.466163|10.883289|7.809583|32.178602|3.776396|5.546001|3.263947|2.691908|2.333985|2.414452|21.779870|2.103826|1.841838|1.805717|1.980155|2.580193|3.971181|4.056022|2.675307|2.541113|2.503348|2.249084|2.171966|4.113168|3.327198|3.819396|0.116927|0.092432|0.143045|0.236022|0.500000| |3.087403|2.806728|3.055872|3.877129|4.720736|3.943752|9.671427|8.867074|10.990310|17.620512|56.380509|6.631112|9.859032|4.944791|3.850183|3.103799|3.118102|29.085577|2.563610|2.217235|2.230914|2.534006|3.711446|5.420193|6.217238|3.813586|3.342162|3.111324|2.656065|2.606458|5.215467|2.614866|3.161388|0.076822|0.067390|0.110180|0.114339|0.213259|0.500000| |3.094456|2.809964|3.056978|3.878435|4.732948|3.957536|9.725911|8.859666|10.938372|17.625422|56.448568|6.615428|9.935987|4.943743|3.824849|3.086868|3.113209|29.237327|2.561891|2.231615|2.201695|2.517143|3.674873|5.360219|6.163802|3.789785|3.597121|3.410992|2.995328|2.942862|5.758504|2.613830|3.159120|0.077013|0.067452|0.110075|0.114917|0.215877|0.303393|0.500000| |1.483514|1.376173|1.400440|1.541448|1.695953|1.654788|2.614316|1.983189|3.227773|2.339509|16.444556|2.889853|4.580412|4.324056|4.426729|6.058181|8.923953|42.246321|17.507746|8.809294|6.578975|5.282895|3.380744|5.537759|3.905271|2.382010|2.154501|1.890749|1.801084|1.967953|3.956729|1.288097|1.645563|0.040191|0.035593|0.042838|0.049099|0.057349|0.069687|0.067703|0.500000| |1.513198|1.399208|1.420853|1.564413|1.727819|1.690849|2.666751|2.013958|3.263428|2.379151|16.562833|2.902899|4.659285|4.383481|4.340727|5.750441|8.897021|45.376923|17.539059|8.805795|5.508983|4.850462|3.301009|5.345084|3.868652|2.355563|2.197491|1.938916|1.880163|2.074855|4.119751|1.303414|1.662343|0.041047|0.036161|0.043368|0.050355|0.058771|0.069307|0.070856|0.303695|0.500000| |1.279006|1.201307|1.225450|1.335960|1.444519|1.406311|2.191062|1.671704|2.777274|1.926524|13.959411|2.394525|3.591393|3.246805|3.575487|4.893732|5.575115|27.211891|8.841934|17.546857|8.802315|5.479727|2.961961|5.173071|3.375404|2.146711|2.002361|1.766312|1.725821|1.916857|3.794508|1.141919|1.472123|0.034690|0.031317|0.037342|0.041204|0.047263|0.055686|0.055759|0.219622|0.206865|0.500000| |1.340171|1.260540|1.293525|1.419568|1.535208|1.481871|2.348670|1.811094|3.008181|2.113164|15.546654|2.729605|4.092760|3.793848|4.317670|6.167319|6.695285|30.873011|8.851932|17.522011|8.855729|6.916477|3.505100|6.088308|3.895722|2.441679|2.313810|2.014756|1.991102|2.261671|4.508104|1.204602|1.551450|0.036150|0.032742|0.039864|0.043313|0.050562|0.060108|0.061990|0.174098|0.219922|0.302964|0.500000| |1.326361|1.253420|1.292307|1.420302|1.527957|1.465693|2.338621|1.819034|3.041315|2.122660|15.890886|2.805726|4.114930|3.805369|4.567567|6.616572|6.207617|28.872654|6.950462|8.869687|17.510966|8.846098|3.814064|6.861851|4.116132|2.591600|2.308088|1.987355|1.891653|2.098218|4.294385|1.207777|1.558869|0.035659|0.032554|0.040080|0.042611|0.050013|0.062149|0.059867|0.196698|0.140170|0.211153|0.173848|0.500000| |1.237023|1.175946|1.214512|1.329256|1.418340|1.358645|2.155453|1.680875|2.838418|1.939499|14.724651|2.560094|3.661950|3.298697|4.013433|5.549548|4.939645|24.174917|5.493845|8.817398|17.547346|8.845288|3.550027|6.701538|3.831982|2.483964|2.288350|1.975922|1.924979|2.174145|4.397841|1.142421|1.481293|0.033259|0.030647|0.037629|0.039280|0.045763|0.055560|0.055139|0.138060|0.123287|0.214710|0.210813|0.303338|0.500000| |1.377485|1.311608|1.369659|1.519695|1.623230|1.529862|2.509700|2.001812|3.380596|2.370527|18.729506|3.451675|4.840713|4.543638|6.332411|8.950467|6.107500|29.654017|5.258448|6.528906|8.798604|17.523829|5.635570|10.951289|5.464253|3.406105|3.147970|2.596279|2.533054|2.986608|6.340593|1.285333|1.661894|0.036672|0.033930|0.043418|0.044057|0.053053|0.066620|0.067999|0.120697|0.122082|0.137278|0.194343|0.174015|0.219670|0.500000| |1.391956|1.327753|1.390384|1.545656|1.647857|1.547199|2.551939|2.046785|3.466514|2.428375|19.402606|3.598723|4.966275|4.631923|6.688310|8.922030|5.807748|29.105501|4.860659|5.499879|8.799621|17.601108|6.240911|12.785573|5.836406|3.634519|3.133556|2.567635|2.413231|2.753220|5.942747|1.306070|1.689386|0.036980|0.034320|0.044281|0.044453|0.053779|0.069726|0.067783|0.122899|0.108260|0.123111|0.139740|0.219655|0.206408|0.305728|0.500000| |1.900760|1.871879|2.083964|2.441778|2.500731|2.157993|4.014207|3.696695|6.867976|4.377977|52.189179|7.104946|6.591240|4.130695|4.297865|3.289420|2.841042|21.418622|2.328697|2.210488|2.412855|2.956590|5.839744|9.453238|12.357551|17.646456|9.006376|6.902718|4.642655|4.449711|10.211175|1.980462|2.558727|0.048365|0.047310|0.074861|0.059179|0.078422|0.113833|0.107838|0.061621|0.060317|0.054783|0.060973|0.065820|0.062155|0.080915|0.087787|0.500000| |1.648633|1.614632|1.762439|2.015843|2.079212|1.848573|3.273406|2.856277|5.147641|3.375850|34.061709|5.781240|5.930219|4.190442|4.931888|3.819122|3.105511|21.775464|2.536549|2.487258|2.818276|3.610505|7.812252|15.433350|12.667128|17.692895|8.985634|5.866610|4.517984|4.859137|12.434055|1.681055|2.186138|0.042570|0.041262|0.060431|0.051328|0.065531|0.090583|0.088142|0.066311|0.064478|0.060949|0.068862|0.075833|0.073268|0.100515|0.111571|0.302987|0.500000| |1.890515|1.908782|2.164788|2.511891|2.464376|2.105866|3.798507|3.462077|6.917566|3.654636|37.708149|4.335650|4.631914|2.951237|2.975368|2.456261|2.209728|16.702033|1.887892|1.819177|1.923066|2.270854|3.612916|6.152495|6.320493|6.355922|8.829657|17.797314|8.440364|5.857951|10.459423|2.115182|2.777913|0.047798|0.048527|0.079011|0.056475|0.072048|0.088616|0.094976|0.049560|0.050374|0.045804|0.051424|0.051586|0.050673|0.064599|0.065100|0.192169|0.143090|0.500000| |1.640559|1.650924|1.826503|2.049094|2.025544|1.794167|3.036189|2.586828|4.916162|2.718866|24.116199|3.167952|3.697170|2.498318|2.562202|2.222330|2.018139|14.849908|1.767976|1.742335|1.812559|2.112314|2.974432|5.244051|4.626968|4.036107|5.844325|8.438444|17.804265|8.828102|10.450772|1.794640|2.378094|0.042160|0.042599|0.062318|0.048603|0.059019|0.067044|0.075792|0.045752|0.047895|0.044097|0.050460|0.047641|0.048605|0.062244|0.059200|0.105532|0.101024|0.192913|0.500000| |1.501399|1.477901|1.596328|1.783935|1.822884|1.652840|2.776081|2.315545|4.176321|2.577301|22.415079|3.388554|4.063641|2.925045|3.166530|2.790710|2.458773|17.290455|2.139187|2.163386|2.262392|2.715158|3.710544|6.785293|5.268530|4.278259|6.042721|5.818820|8.617265|17.837727|16.512706|1.537930|2.017015|0.039112|0.038184|0.052823|0.045824|0.055723|0.065368|0.073972|0.053987|0.057666|0.053855|0.064275|0.057718|0.061097|0.084002|0.074846|0.100631|0.112585|0.123130|0.195077|0.500000| 2155.836267 -11928.544330 4422.428395 -233.370989 -5583.650657 3425.739301 -2157.911356 2.000963 40D2480000000007 451DCBBF318BA235 449EC1CD9E7F9F2E 4258204BB55FFFFC B7D399AAD7874901 44C93637AC0CA2F0