Version2.1 2021-01-12T00:51:06Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1n2c(nnc2SCC(=O)Nc3ccsc3C(=O)OC)c4cccnc4 C09802246 RHF 6-31G(d) (6D,7F) Cc1ccccc1n2c(nnc2SCC(=O)Nc3ccsc3C(=O)OC)c4cccnc4 C01[X(C22H19N5O3S2)] 147 C1 526 COC(=O)c1sccc1NC(=O)CSc1nnc(n1c1ccccc1C)c1cccnc1 COC(=O)c1sccc1NC(=O)CSc1nnc(n1c1ccccc1C)c1cccnc1 COC(=O)c1sccc1NC(=O)CSc2nnc(n2c3ccccc3C)c4cccnc4 InChIKey=UJDMVLODZFTRKE-UHFFFAOYSA-N InChI=1S/C22H19N5O3S2/c1-14-6-3-4-8-17(14)27-20(15-7-5-10-23-12-15)25-26-22(27)32-13-18(28)24-16-9-11-31-19(16)21(29)30-2/h3-12H,13H2,1-2H3,(H,24,28) InChI=1/C22H19N5O3S2/c1-14-6-3-4-8-17(14)27-20(15-7-5-10-23-12-15)25-26-22(27)32-13-18(28)24-16-9-11-31-19(16)21(29)30-2/h3-12H,13H2,1-2H3,(H,24,28)/f/h24H Cc1ccccc1n2c(nnc2SCC(=O)Nc3ccsc3C(=O)OC)c4cccnc4 C01[X(C22H19N5O3S2)] 147 C01 526 COC(=O)c1sccc1NC(=O)CSc1nnc(n1c1ccccc1C)c1cccnc1 COC(=O)[C]1[C]([CH]=[CH]S1)NC(=O)CS[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][N][CH]1 COC(=O)[C]1SC=C[C]1NC(=O)CS[C]2[N][N][C]([C]3[CH][CH][CH][N][CH]3)N2[C]4[CH][CH][CH][CH][C]4C InChIKey=UJDMVLODZFTRKE-UHFFFAOYSA-N InChI=1S/C22H19N5O3S2/c1-14-6-3-4-8-17(14)27-20(15-7-5-10-23-12-15)25-26-22(27)32-13-18(28)24-16-9-11-31-19(16)21(29)30-2/h3-12H,13H2,1-2H3,(H,24,28) InChI=1/C22H19N5O3S2/c1-14-6-3-4-8-17(14)27-20(15-7-5-10-23-12-15)25-26-22(27)32-13-18(28)24-16-9-11-31-19(16)21(29)30-2/h3-12H,13H2,1-2H3,(H,24,28)/f/h24H 3280.1973177687 -2136.0321636 1-A 24950.9357 121 405 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98159 -91.96865 -20.61993 -20.55878 -20.55403 -15.64161 -15.61397 -15.57600 -15.57439 -15.56872 -11.39813 -11.37839 -11.32963 -11.31659 -11.31211 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15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 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 6877.4913 40336.8424 45735.9904 0.99998 0.00594 0.00231 -0.00594 0.99998 -0.00345 -0.00233 0.00344 0.99999 1 0.01259 0.00215 0.00189 0.26241 0.04474 0.03946 11.90 21.45 37.15 50.61 61.76 67.23 75.72 82.27 106.68 112.35 141.69 146.33 163.50 176.17 177.81 186.04 200.15 247.49 252.10 292.58 298.16 310.63 356.96 424.46 430.50 451.97 458.73 486.54 510.01 521.26 549.90 640.99 652.91 663.22 705.00 718.01 723.49 729.24 783.49 802.57 838.88 874.37 899.76 941.13 972.44 979.83 1055.98 1057.73 1067.45 1117.61 1121.98 1123.27 1140.60 1170.38 1180.23 1191.52 1216.84 1243.96 1252.48 1263.73 1292.76 1294.12 1320.60 1324.14 1420.92 1466.85 1473.93 1528.36 1539.70 1543.32 1551.00 1559.98 1574.31 1590.52 1596.23 1611.71 1621.15 1630.51 1646.07 1654.00 1658.65 1688.69 1707.80 1730.84 1751.76 1754.56 1782.32 1791.76 1807.42 1824.07 1866.37 1875.18 1877.67 1893.13 1919.41 1932.54 1935.21 2017.67 2025.11 2058.20 2099.07 2125.30 2144.14 2147.70 2225.24 2254.13 2260.54 2269.77 2274.28 2302.38 2325.50 2349.48 2353.10 2361.51 2362.23 2371.23 2385.96 2409.99 2421.85 2433.16 2504.28 2561.33 2569.41 2588.60 2604.25 2616.66 2783.31 2848.09 4630.17 4686.28 4702.76 4716.36 4741.73 4776.52 4807.32 4832.48 4840.94 4847.50 4857.78 4870.11 4881.84 4888.89 4905.59 4909.26 4943.77 5014.86 5468.10 0.414777 0.442364 0.443309 0.350602 -2135.617387 -2135.589799 -2135.588855 -2135.681562 3.109408D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE Cc1ccccc1n2c(nnc2SCC(=O)Nc3ccsc3C(=O)OC)c4cccnc4 C09802246 RHF 6-31G(d) (6D,10F) C1 465.092933 |X|Y|Z| 58.980358 24.293188 144.506434 59.159755 26 6 7 16 19 5 2 |36.858105| |12.614702|36.858105| |7.551641|13.706222|36.858105| |5.007235|7.868828|13.758498|36.858105| |4.411410|6.783426|7.935338|13.763824|36.858105| |4.991064|7.854134|6.908690|7.979560|13.774171|36.858105| |7.505393|13.671191|8.013057|6.916870|7.941304|13.747223|36.858105| |6.551611|7.781843|5.150447|4.550592|5.155385|7.869778|13.298426|53.358707| |5.565970|5.713272|4.126914|3.671791|4.029377|5.485057|7.482754|18.860732|36.858105| |4.488890|4.359166|3.335657|3.019995|3.292322|4.272267|5.331776|11.917180|14.850106|53.358707| |4.363959|4.318023|3.325956|3.038120|3.342167|4.361942|5.356355|11.895723|8.878684|19.036522|53.358707| |5.222865|5.588817|4.106969|3.731494|4.188840|5.824626|7.636811|19.014309|8.861526|12.167188|20.227534|36.858105| |4.408197|4.874874|3.943788|3.718946|4.156590|5.313424|6.010470|9.457704|4.942785|6.727930|9.508929|10.831662|388.023441| |3.373558|3.440386|2.900858|2.748244|2.995391|3.605143|3.960057|6.471452|4.027882|6.152414|9.084069|7.119362|74.718348|36.858105| |2.848867|2.923259|2.587306|2.498171|2.687417|3.072189|3.234755|4.875214|3.083195|4.526564|5.933457|4.690923|49.791311|12.553648|36.858105| |2.829084|2.969722|2.698539|2.643182|2.832336|3.153861|3.241523|4.636624|2.868231|4.051704|5.101753|4.239261|47.510121|7.981456|15.938388|73.516695| |2.441720|2.455887|2.197966|2.123414|2.263652|2.549287|2.676008|4.051347|2.686392|4.025420|5.091026|3.756286|34.102677|7.949924|13.967256|14.926194|53.358707| |2.116522|2.130606|1.952145|1.902880|2.009976|2.206759|2.280790|3.357070|2.250789|3.312370|4.001802|2.969269|26.130497|5.087172|7.730335|11.728629|18.699120|36.858105| |2.023065|2.060509|1.927034|1.898229|1.993676|2.143035|2.181329|3.115803|2.064591|2.963897|3.510424|2.682786|24.079785|4.196328|6.247273|11.762858|10.325907|13.258073|36.858105| |1.777638|1.801405|1.701843|1.680962|1.754197|1.864003|1.890057|2.684719|1.807981|2.590398|2.997847|2.261943|19.435100|3.271253|4.367833|8.029631|7.146200|8.274076|14.148700|36.858105| |1.658209|1.660349|1.556205|1.527797|1.594363|1.706869|1.744541|2.517862|1.731653|2.518718|2.891507|2.121012|17.473944|3.020888|3.785386|6.433312|6.624111|7.390360|7.410136|11.125716|388.023441| |1.885437|1.879672|1.729097|1.684153|1.770626|1.933368|1.999289|2.951378|2.027694|3.005718|3.542254|2.560019|21.243352|3.984756|5.151718|7.974240|10.758901|13.929406|8.176295|7.769247|77.947717|36.858105| |1.844716|1.819522|1.658781|1.606227|1.689648|1.860347|1.940641|2.916006|2.049191|3.097214|3.622506|2.530380|20.003177|3.800815|4.415611|6.584394|8.776267|7.573996|5.097424|4.899514|48.215646|13.051315|36.858105| |1.988202|1.949452|1.752523|1.686300|1.781081|1.988867|2.096924|3.219205|2.285120|3.531039|4.187985|2.842842|21.928773|4.361988|4.732531|6.710708|9.326082|6.500829|4.397777|3.987181|34.443251|8.098382|15.866978|73.516695| |1.643518|1.618142|1.488989|1.445725|1.513395|1.649376|1.712375|2.548084|1.809482|2.713654|3.093011|2.161415|16.744798|3.011629|3.394031|5.302934|6.102131|5.268134|4.123031|4.318104|46.355736|8.225281|14.453388|15.289632|73.516695| |1.572643|1.538622|1.412014|1.367238|1.429733|1.561348|1.627169|2.437821|1.761795|2.663721|2.986235|2.049472|15.369545|2.719486|2.909036|4.543569|4.970031|3.934655|3.192960|3.268755|31.295227|5.237793|8.144221|12.836596|23.865384|36.858105| |5.070450|5.140533|3.966837|3.543655|3.776403|4.761464|5.975821|10.162115|12.905417|10.679421|7.264328|5.297467|25.851373|3.070389|2.491616|4.198768|3.026914|1.916652|1.781753|1.586732|10.859386|1.753935|1.776445|3.479780|2.837310|1.567082|36.858105| |4.324398|4.019729|3.257648|2.897793|2.988711|3.548434|4.283008|6.987483|7.720903|8.892516|6.148651|4.187263|21.648428|2.724235|2.247333|3.758701|2.796229|1.787901|1.654576|1.488555|10.314241|1.660462|1.702296|3.342151|2.743674|1.532941|13.683753|36.858105| |3.618902|3.424556|2.941087|2.663062|2.706876|3.072654|3.527207|5.298084|5.104753|6.075363|4.645879|3.252862|17.970427|2.280458|1.937716|3.279098|2.435347|1.583631|1.479915|1.345044|9.334757|1.482486|1.517457|2.948905|2.472967|1.386375|7.974761|13.811158|36.858105| |3.454881|3.457021|3.079811|2.856579|2.909332|3.227072|3.564583|5.039086|4.548414|5.191321|4.153368|3.026447|17.183608|2.136399|1.840202|3.156478|2.299411|1.505813|1.422188|1.294747|8.922858|1.405145|1.425433|2.745819|2.328045|1.298142|7.022988|8.025033|13.746870|36.858105| |3.758415|4.028167|3.602119|3.413986|3.556036|3.979045|4.293128|5.819693|5.079312|5.439114|4.415553|3.338984|18.895747|2.276595|1.955735|3.382412|2.411109|1.573587|1.493816|1.352432|9.237763|1.455236|1.463655|2.812080|2.378294|1.315953|7.973930|6.884574|8.000543|14.443810|53.358707| |4.541629|5.072508|4.215880|3.937635|4.253700|5.169529|5.862095|8.221901|7.534243|7.124029|5.590532|4.328606|23.120940|2.697870|2.261169|3.892345|2.744278|1.764639|1.666008|1.492085|10.142391|1.615145|1.620366|3.132643|2.605989|1.434199|13.707967|8.010495|7.045402|8.413577|19.637037|36.858105| |17.572442|8.837148|5.804254|4.262897|3.954900|4.606450|6.770681|9.272320|5.647112|6.652344|6.880570|6.096369|36.795371|3.968078|3.271218|5.689471|3.773086|2.362417|2.232277|1.940653|12.872235|2.086903|2.042150|3.941113|3.201365|1.716104|4.691788|4.095466|3.344492|3.102587|4.503384|4.002613|0.500000| |17.561487|8.833528|5.965755|4.320243|3.944759|4.517856|6.531899|8.622523|6.218665|6.630207|5.950530|4.893000|27.471345|3.109502|2.605211|4.520003|3.103737|1.981496|1.876992|1.663546|11.182427|1.788879|1.773903|3.419669|2.826423|1.537411|6.221728|5.466072|4.470736|4.141823|5.979286|5.304619|0.302176|0.500000| |17.595274|8.889272|7.297770|4.772706|3.970166|4.173067|5.572108|6.537816|4.241297|4.895288|4.813235|4.095935|26.505049|2.961082|2.595788|4.650119|3.066226|1.988352|1.924205|1.705637|11.284778|1.780711|1.733937|3.288414|2.767745|1.488361|4.051626|3.638884|3.203942|3.102787|4.514171|3.791482|0.301805|0.302026|0.500000| |7.031849|8.942789|17.719219|8.943774|5.652438|4.970709|5.678915|5.671463|3.530491|4.010532|3.983853|3.483472|24.114494|2.611488|2.372144|4.403541|2.783377|1.837908|1.823657|1.624459|10.583604|1.639557|1.573303|2.940429|2.526506|1.349862|3.476392|2.991926|2.761580|2.877468|4.437332|3.647240|0.149770|0.156475|0.225337|0.500000| |4.092904|5.623160|8.934265|17.720747|8.918082|5.662029|4.975066|4.928302|3.050418|3.513955|3.533475|3.093025|22.360926|2.420950|2.253360|4.270014|2.642425|1.766528|1.780722|1.592428|10.275135|1.573186|1.496111|2.770893|2.411228|1.282644|3.000635|2.535888|2.384687|2.574500|4.115455|3.340433|0.098720|0.100438|0.113798|0.216394|0.500000| |3.532622|4.906516|5.639974|8.895263|17.732550|8.924750|5.648256|5.693873|3.431998|3.948254|4.020123|3.582096|25.920851|2.741559|2.516649|4.748025|2.918098|1.927829|1.928647|1.708828|11.023524|1.705495|1.622637|3.021053|2.597113|1.379100|3.261766|2.647690|2.442170|2.644762|4.361909|3.698513|0.090150|0.089905|0.090419|0.124194|0.214164|0.500000| |4.083580|5.621957|4.971404|5.655014|8.894240|17.725657|8.953453|9.932881|5.404011|5.974327|6.174180|5.893839|37.923355|3.742005|3.164740|5.703925|3.588698|2.271753|2.190397|1.903015|12.443114|1.992251|1.923517|3.668857|3.025365|1.612289|4.587873|3.440370|2.974522|3.109597|5.184380|4.925123|0.109089|0.106447|0.096118|0.107839|0.124112|0.214163|0.500000| |3.059893|3.159059|2.681238|2.583416|2.870280|3.487504|3.729197|6.251315|4.070611|6.453374|9.566110|6.741017|56.309622|17.614933|8.871247|10.966277|9.711549|4.755689|3.855513|3.093296|20.928548|3.902791|3.870789|8.132224|5.463974|2.819253|3.104296|2.757343|2.306918|2.159264|3.129892|2.725013|0.097037|0.080469|0.074447|0.066831|0.063439|0.074040|0.104363|0.500000| |3.497834|3.384896|2.818163|2.602258|2.764257|3.293048|3.757346|6.262381|4.076956|6.455360|9.547982|6.741247|56.292237|17.614324|8.872257|10.968419|9.711126|4.755633|3.855224|3.093133|20.928503|3.902954|3.871156|8.134298|5.464120|2.819313|3.114106|2.834302|2.352653|2.164267|3.087779|2.672235|0.117784|0.090499|0.085376|0.071586|0.063890|0.069700|0.092714|0.303811|0.500000| |2.409716|2.392727|2.119781|2.035061|2.170031|2.466159|2.616428|4.058484|2.762398|4.255686|5.405482|3.789496|31.864599|7.693472|9.338378|10.804588|25.936206|9.454132|5.677154|4.417322|32.000776|7.512985|7.510712|16.882495|8.797811|4.141184|2.280470|2.129513|1.845672|1.725691|2.443726|2.042076|0.076115|0.063440|0.061397|0.054826|0.051568|0.056944|0.071166|0.211893|0.211848|0.500000| |2.144850|2.212012|2.083928|2.064618|2.168983|2.315390|2.338909|3.285952|2.137953|3.024079|3.588657|2.817576|26.298438|4.340624|6.616522|14.721516|9.116630|8.605126|17.848576|8.888909|37.604352|5.710682|4.066990|6.599668|5.996956|2.735225|1.840813|1.692707|1.513304|1.462817|2.106315|1.732247|0.065628|0.054652|0.056767|0.054627|0.053823|0.058323|0.065403|0.107824|0.107812|0.138723|0.500000| |1.675914|1.704853|1.629815|1.618817|1.681261|1.764166|1.776248|2.489983|1.676539|2.377467|2.716721|2.064817|17.621360|2.845297|3.666757|6.973047|5.622005|5.710452|8.825045|17.780130|55.684048|5.445043|3.879443|5.800388|6.375504|2.830692|1.485813|1.394578|1.268681|1.227703|1.747028|1.408535|0.050396|0.043525|0.044997|0.043425|0.042943|0.045757|0.049843|0.074805|0.074801|0.098892|0.204570|0.500000| |1.630484|1.577708|1.440468|1.383804|1.439579|1.576016|1.659421|2.499705|1.817581|2.765597|3.094282|2.103886|15.596008|2.766965|2.901848|4.498691|4.904285|3.750196|3.033968|3.042929|27.878628|4.767863|7.201111|12.796496|16.433630|17.641466|1.615912|1.592121|1.436119|1.335597|1.833470|1.468061|0.049673|0.044403|0.042881|0.038353|0.035989|0.038355|0.044961|0.078875|0.081717|0.115368|0.073170|0.073546|0.500000| |1.448198|1.418646|1.311761|1.273751|1.327684|1.438566|1.492428|2.214841|1.602064|2.398695|2.656470|1.838312|13.768567|2.370597|2.540906|4.060346|4.219059|3.394421|2.887259|3.044086|29.279325|4.417066|5.953715|9.199082|16.936591|17.670203|1.439611|1.412000|1.287166|1.209992|1.667261|1.326630|0.043613|0.039361|0.038290|0.034970|0.033363|0.035706|0.041178|0.067828|0.067826|0.094479|0.069298|0.074966|0.298500|0.500000| |1.578380|1.552888|1.421131|1.381111|1.454353|1.596491|1.657255|2.499537|1.817422|2.766156|3.095788|2.104404|15.600037|2.767807|2.902587|4.499457|4.905907|3.751085|3.034494|3.043235|27.878802|4.768613|7.202559|12.799449|16.433651|17.641720|1.614846|1.578232|1.425649|1.334628|1.842591|1.477012|0.047691|0.043043|0.041260|0.037563|0.035911|0.039048|0.046142|0.081741|0.078904|0.115425|0.073183|0.073552|0.300041|0.298499|0.500000| |4.149100|3.695274|2.986120|2.642773|2.713780|3.214257|3.899612|6.596874|7.174595|9.781061|6.624833|4.247956|21.864636|2.850621|2.330033|3.841992|2.928739|1.862760|1.705574|1.534234|10.715839|1.738583|1.800341|3.567097|2.897128|1.628160|8.914281|17.747453|8.887644|5.667655|6.751752|5.675767|0.114750|0.142997|0.097636|0.077077|0.064654|0.067129|0.087184|0.080175|0.084386|0.062666|0.048132|0.039737|0.047330|0.041494|0.046547|0.500000| |3.172702|2.943372|2.575970|2.339232|2.356258|2.628782|2.981495|4.456405|4.135089|5.228506|4.126368|2.849466|16.154004|2.098448|1.802709|3.044187|2.293032|1.501595|1.401906|1.282256|8.957932|1.417439|1.458979|2.832468|2.393141|1.350195|5.646695|8.892123|17.738598|8.896226|7.760322|5.043728|0.082882|0.106859|0.080062|0.068416|0.059049|0.059702|0.070981|0.058956|0.060629|0.048462|0.039622|0.033629|0.038980|0.034924|0.038525|0.212225|0.500000| 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