Version2.1 2021-01-08T14:25:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)cccc2CSc3nc4ccc(cc4s3)NC(=O)CSC(=S)N5CCCC5 C59855804 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)cccc2CSc3nc4ccc(cc4s3)NC(=O)CSC(=S)N5CCCC5 C01[X(C25H23N3O1S4)] 162 C1 557 O=C(Nc1ccc2c(c1)sc(n2)SCc1cccc2c1cccc2)CSC(=S)N1CCCC1 O=C(Nc1ccc2c(c1)sc(n2)SCc1cccc2c1cccc2)CSC(=S)N1CCCC1 O=C(CSC(=S)N1CCCC1)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2 InChIKey=DBBVRKOISITXHU-UHFFFAOYSA-N InChI=1S/C25H23N3OS4/c29-23(16-32-25(30)28-12-3-4-13-28)26-19-10-11-21-22(14-19)33-24(27-21)31-15-18-8-5-7-17-6-1-2-9-20(17)18/h1-2,5-11,14H,3-4,12-13,15-16H2,(H,26,29) InChI=1/C25H23N3OS4/c29-23(16-32-25(30)28-12-3-4-13-28)26-19-10-11-21-22(14-19)33-24(27-21)31-15-18-8-5-7-17-6-1-2-9-20(17)18/h1-2,5-11,14H,3-4,12-13,15-16H2,(H,26,29)/f/h26H c1ccc2c(c1)cccc2CSc3nc4ccc(cc4s3)NC(=O)CSC(=S)N5CCCC5 C01[X(C25H23N3O1S4)] 162 C01 557 O=C(Nc1ccc2c(c1)sc(n2)SCc1cccc2c1cccc2)CSC(=S)N1CCCC1 O=C(N[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)SC[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CS[C]([N]1CCCC1)S S[C](SCC(=O)N[C]1[CH][CH][C]2N=C(SCC3=CC=C[C]4C=CC=C[C]34)S[C]2[CH]1)N5CCCC5 InChIKey=PPWVPQVCXOXKOM-UHFFFAOYSA-N InChI=1S/C25H24N3OS4/c29-23(16-32-25(30)28-12-3-4-13-28)26-19-10-11-21-22(14-19)33-24(27-21)31-15-18-8-5-7-17-6-1-2-9-20(17)18/h1-2,5-11,14,30H,3-4,12-13,15-16H2,(H,26,29) InChI=1/C25H24N3OS4/c29-23(16-32-25(30)28-12-3-4-13-28)26-19-10-11-21-22(14-19)33-24(27-21)31-15-18-8-5-7-17-6-1-2-9-20(17)18/h1-2,5-11,14,30H,3-4,12-13,15-16H2,(H,26,29)/f/h26H 3487.7339463901 -2788.3970847 1-A 46610.2366 133 424 557 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97918 -91.97082 -91.96103 -91.88349 -20.55206 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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 4078.8338 83860.5637 84697.8311 0.99999 0.00349 0.00126 -0.00344 0.99919 -0.04012 -0.00140 0.04012 0.99919 1 0.02123 0.00103 0.00102 0.44246 0.02152 0.02131 9.34 14.95 25.36 30.27 32.91 50.61 62.71 82.60 97.73 124.09 128.79 137.14 152.26 157.58 177.23 211.54 241.89 276.04 296.34 299.57 358.22 367.63 375.94 388.28 401.98 428.40 462.10 490.86 513.12 609.27 617.43 637.54 666.03 673.61 677.90 693.57 706.78 747.81 778.59 797.48 801.96 820.17 860.49 881.40 886.39 893.61 923.90 926.60 929.42 981.46 1001.26 1052.51 1084.17 1099.52 1119.09 1134.71 1168.08 1175.90 1194.00 1231.32 1259.31 1263.87 1300.82 1316.88 1332.77 1337.03 1361.45 1370.96 1372.82 1405.16 1427.63 1437.91 1443.06 1451.17 1468.01 1470.08 1497.96 1507.28 1523.58 1550.33 1554.52 1568.66 1594.79 1600.43 1613.63 1616.60 1630.65 1636.54 1675.88 1686.97 1743.35 1778.35 1791.91 1825.94 1851.03 1853.11 1860.52 1869.49 1875.52 1881.46 1891.98 1902.24 1928.83 1959.32 1966.83 1978.55 2001.57 2014.38 2021.97 2045.42 2052.15 2109.31 2115.57 2135.45 2137.64 2152.35 2181.85 2204.03 2226.85 2251.50 2264.39 2300.59 2311.56 2342.10 2356.63 2361.36 2369.38 2369.58 2388.90 2411.65 2425.59 2466.45 2484.90 2558.58 2572.81 2600.41 2609.68 2645.94 2834.59 4640.78 4645.33 4647.47 4671.47 4707.58 4721.08 4729.06 4737.43 4749.52 4785.35 4786.74 4814.35 4825.44 4826.33 4830.61 4841.89 4846.81 4869.24 4872.05 4889.00 4900.13 4983.60 5564.55 0.468076 0.496355 0.497300 0.401163 -2787.929009 -2787.900729 -2787.899785 -2787.995922 3.224451D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE c1ccc2c(c1)cccc2CSc3nc4ccc(cc4s3)NC(=O)CSC(=S)N5CCCC5 C59855804 RHF 6-31G(d) (6D,10F) C1 509.072400 |X|Y|Z| 209.796275 39.061726 32.710247 64.477919 31 6 7 16 25 3 3 |36.858105| |13.475282|36.858105| |7.909586|14.016008|36.858105| |6.772840|7.864684|13.391924|36.858105| |7.882151|6.826193|7.836779|13.495315|36.858105| |14.033527|7.944582|6.852253|7.790836|13.417468|36.858105| |5.131036|4.524290|5.101331|7.783220|13.416525|7.710668|36.858105| |3.946557|3.783442|4.504660|6.785314|7.903057|5.137959|14.054015|36.858105| |3.785146|3.939391|5.102057|7.892036|6.844779|4.532582|7.944751|13.474715|36.858105| |4.487154|5.084349|7.589103|13.290892|7.777763|5.081363|6.791122|7.859183|13.982921|36.858105| |3.646689|4.365841|6.340749|7.407842|4.948963|3.797458|4.414878|5.017591|7.695122|12.609230|36.858105| |3.273980|3.913378|5.238482|5.445326|4.031397|3.310531|3.628187|3.976776|5.325090|6.942039|10.402199|388.023441| |2.662896|3.168346|3.962270|3.867939|3.042212|2.627268|2.787837|3.027977|3.844390|4.623138|6.921515|77.106682|36.858105| |2.522533|2.990961|3.702788|3.605984|2.861704|2.485119|2.637957|2.872247|3.633177|4.311659|6.541065|50.284155|15.030052|53.358707| |2.167354|2.526129|2.982261|2.869832|2.374155|2.119192|2.212639|2.380173|2.883660|3.280653|4.429379|34.770411|8.698175|18.672377|36.858105| |1.970765|2.266739|2.616151|2.522055|2.132467|1.926384|2.003673|2.145819|2.546885|2.835891|3.651072|26.327239|5.414668|10.502043|13.703348|36.858105| |1.747923|1.984632|2.235041|2.150043|1.858345|1.704156|1.756803|1.866374|2.164171|2.368132|2.914230|21.576907|4.177396|7.022829|7.996516|13.862280|36.858105| |1.678888|1.899383|2.120490|2.034640|1.770752|1.633575|1.675040|1.771967|2.037671|2.221516|2.692776|21.004157|4.057852|6.226571|6.850919|7.864005|13.577620|36.858105| |1.792161|2.039973|2.296040|2.199033|1.898012|1.743013|1.787963|1.893241|2.192803|2.410059|2.952831|24.506388|4.975276|7.090704|7.809873|6.763091|7.882894|13.762768|36.858105| |2.039859|2.357496|2.726436|2.612285|2.199488|1.987916|2.055803|2.193538|2.604257|2.922649|3.755168|32.538975|7.791497|11.030100|13.717622|7.956748|6.977891|8.040632|13.722341|36.858105| |2.270030|2.636971|3.093848|2.977061|2.478213|2.219331|2.301544|2.454915|2.938864|3.341817|4.283554|44.754514|10.802499|10.022434|7.438434|4.894344|4.269881|4.699379|6.738998|10.892348|388.023441| |1.501263|1.678017|1.841542|1.770128|1.566614|1.460571|1.490232|1.567375|1.772042|1.907723|2.245250|17.301215|3.132986|4.652133|4.548700|5.189452|7.969075|13.505590|7.740751|5.156444|25.642091|53.358707| |1.410665|1.565754|1.701396|1.636296|1.462051|1.371969|1.394153|1.459892|1.633827|1.748509|2.022513|15.834542|2.780140|3.961571|3.665614|3.884543|5.147825|7.622874|6.291567|4.322454|23.541063|19.071252|36.858105| |1.435230|1.593006|1.729915|1.662741|1.486129|1.395323|1.415866|1.480782|1.655722|1.773388|2.045282|16.432336|2.874112|3.961254|3.599075|3.585805|4.428201|6.500495|6.594085|4.489063|25.599673|11.439226|15.924053|73.516695| |1.278119|1.405843|1.512041|1.457979|1.317257|1.244241|1.261612|1.316450|1.457328|1.546937|1.759983|13.494975|2.290277|3.272380|2.909174|3.146929|4.024535|5.048775|4.218902|3.241280|18.628623|10.833724|12.522357|14.155556|36.858105| |1.190223|1.299391|1.385221|1.337570|1.219680|1.159089|1.171202|1.216833|1.334094|1.408516|1.578365|12.226127|2.019693|2.809940|2.411725|2.504047|2.997837|3.651956|3.389154|2.718714|16.630657|6.541010|7.006490|11.863184|10.540702|388.023441| |1.086229|1.177788|1.247335|1.207328|1.109515|1.059089|1.069067|1.108052|1.205687|1.265839|1.403869|10.675826|1.731560|2.427112|2.044567|2.155289|2.537793|2.907053|2.655840|2.226005|13.808541|5.003309|4.584514|7.434817|6.830163|76.306503|36.858105| |1.068803|1.158089|1.226674|1.188552|1.092809|1.042836|1.053997|1.093178|1.189322|1.247238|1.383531|10.345305|1.677485|2.388292|2.011974|2.175124|2.579542|2.842166|2.508067|2.132513|13.056305|4.898188|4.114823|6.299335|6.128685|44.523134|11.360160|388.023441| |1.027488|1.108675|1.168278|1.132245|1.046394|1.002404|1.010099|1.044278|1.129744|1.182232|1.300192|9.905441|1.583977|2.198705|1.823492|1.895215|2.179400|2.469255|2.320416|1.984927|12.621952|4.063388|3.628336|6.223543|4.753163|52.177305|14.405397|51.207487|53.358707| |0.956537|1.027037|1.077771|1.046660|0.972515|0.934312|0.941149|0.971390|1.045416|1.089815|1.190198|8.981560|1.420158|1.975451|1.619453|1.688984|1.916799|2.116357|1.987052|1.735774|11.138624|3.398656|2.892111|4.928446|3.638236|33.723481|7.779073|44.600203|17.631560|36.858105| |0.916790|0.980490|1.025939|0.998237|0.931429|0.896616|0.903180|0.930962|0.997776|1.037084|1.125839|8.531633|1.335599|1.840991|1.493942|1.537993|1.719492|1.897684|1.819266|1.607156|10.503939|2.974586|2.519785|4.431660|3.000476|27.855503|5.255259|30.020543|11.008154|12.476334|36.858105| |0.955802|1.024581|1.071267|1.038730|0.967479|0.932346|0.935242|0.962235|1.032341|1.076848|1.170321|8.955262|1.403608|1.920147|1.559666|1.588710|1.773657|1.986488|1.933383|1.699092|11.182907|3.104488|2.685293|4.857528|3.130080|30.813827|5.235996|27.443310|11.006609|7.942995|12.466748|36.858105| |1.027804|1.107534|1.164840|1.128685|1.044894|1.002466|1.008512|1.041026|1.123944|1.175855|1.288745|9.923583|1.576758|2.160445|1.778507|1.814035|2.056373|2.353669|2.281337|1.961413|12.727359|3.772114|3.402910|6.192615|4.092659|46.515646|7.658117|33.487763|17.623292|7.819496|7.954154|12.473143|36.858105| |17.718330|8.822490|5.645375|4.899964|5.610452|9.002571|4.155302|3.293891|3.131722|3.580421|3.037438|19.921029|2.352988|3.050923|1.965143|1.805281|1.620776|1.563723|1.661421|1.865866|14.629792|1.920855|1.333233|2.411348|1.215399|8.089994|1.042736|7.296428|1.346717|0.923684|0.886940|0.924876|0.990722|0.500000| |8.830302|17.717655|9.021587|5.608537|4.927716|5.660941|3.604015|3.129387|3.286115|4.124436|3.818658|25.404001|3.042119|3.936625|2.495897|2.254477|1.991842|1.913882|2.050835|2.347973|18.473414|2.310809|1.587577|2.871353|1.427277|9.390261|1.197155|8.366408|1.534047|1.043644|0.995520|1.042533|1.126157|0.213600|0.500000| |5.641413|9.063660|17.758023|8.796114|5.592597|4.944721|4.135338|3.905834|4.645741|6.926667|7.169712|43.378801|4.767682|6.066762|3.499873|3.010292|2.528665|2.388244|2.604017|3.155829|25.471711|2.781353|1.871997|3.381514|1.647183|10.641738|1.338336|9.354187|1.697630|1.145153|1.085860|1.135964|1.241552|0.124442|0.218953|0.500000| |9.000284|5.635012|4.940399|5.584539|8.847455|17.706396|7.111901|4.728486|3.955898|4.141263|3.196635|20.213989|2.308832|2.986862|1.901303|1.744709|1.559041|1.499092|1.592278|1.795431|14.152529|1.839754|1.275707|2.305930|1.164102|7.749681|1.000453|7.008514|1.293019|0.888406|0.854706|0.887472|0.950764|0.216225|0.124154|0.107369|0.500000| |4.720851|3.949112|4.155316|5.579320|8.837311|7.101450|17.708274|9.000726|5.633915|4.908676|3.533884|21.572257|2.414119|3.125137|1.966965|1.800642|1.598454|1.530513|1.625910|1.844345|14.564948|1.871187|1.293272|2.334879|1.178117|7.820425|1.008758|7.074535|1.301838|0.894219|0.860338|0.889968|0.955886|0.111971|0.089980|0.095662|0.216877|0.500000| |3.292121|3.129879|3.591687|4.906865|5.616639|4.155789|9.002294|17.721225|8.837058|5.629661|4.113376|24.304316|2.710542|3.526241|2.191276|1.997280|1.755311|1.670697|1.775941|2.033269|16.021283|2.027050|1.392221|2.508375|1.262157|8.324462|1.070116|7.513772|1.375685|0.942661|0.905140|0.933278|1.007578|0.079055|0.074053|0.089152|0.111990|0.215895|0.500000| |3.129190|3.283210|4.127641|5.614752|4.936851|3.608971|5.669483|8.859311|17.708582|9.023295|7.186072|36.992620|3.951008|5.149094|3.010415|2.663180|2.255916|2.116997|2.273500|2.703673|21.464874|2.498925|1.687143|3.033456|1.502520|9.747646|1.237522|8.689348|1.575246|1.070024|1.020266|1.053208|1.149473|0.074064|0.078785|0.110042|0.090130|0.124333|0.215040|0.500000| |3.731960|4.681997|6.868917|6.839105|4.591882|3.714141|3.929760|4.210134|5.761257|8.787068|17.664024|56.484054|6.679695|9.554880|4.722861|3.963995|3.103432|2.810851|3.035016|3.855180|29.690577|3.172975|2.078093|3.703573|1.809296|11.440982|1.433560|10.098179|1.800497|1.210937|1.140473|1.185101|1.305539|0.086797|0.116791|0.242747|0.086264|0.089611|0.097609|0.147947|0.500000| |3.088550|3.544176|4.735464|5.548170|4.166081|3.262957|3.990019|4.778649|7.372281|8.892110|17.660609|56.649420|6.558264|9.237364|4.617965|3.879922|3.054275|2.775539|3.000418|3.800757|29.440350|3.140067|2.060586|3.676068|1.795426|11.370953|1.425078|10.033255|1.791125|1.205436|1.137810|1.177419|1.298923|0.073223|0.087947|0.143522|0.078795|0.090800|0.114194|0.227229|0.304074|0.500000| |2.006459|2.302168|2.663438|2.583878|2.185438|1.968077|2.057400|2.208246|2.625058|2.916262|3.743101|25.117832|4.811137|9.471583|8.904924|17.739165|8.918272|5.603963|4.896349|5.652467|28.848399|5.728507|3.271488|5.355802|2.777824|15.955415|1.980891|14.428656|2.386444|1.582719|1.442913|1.479559|1.671229|0.050957|0.063298|0.084651|0.049506|0.051296|0.057079|0.076323|0.115341|0.112571|0.500000| |1.636752|1.842194|2.051247|1.978491|1.730527|1.597115|1.643583|1.740719|1.995243|2.161358|2.601542|18.735067|3.434028|5.662318|5.673929|8.986942|17.699484|8.877531|5.628448|5.004831|24.469540|10.064846|4.844825|7.104828|4.096325|21.177654|2.600961|19.442306|3.011310|1.963420|1.741742|1.775126|2.049678|0.042400|0.051449|0.063724|0.040820|0.041803|0.045736|0.057714|0.077108|0.075965|0.215639|0.500000| |1.707474|1.928537|2.144297|2.054762|1.794063|1.659784|1.694701|1.785549|2.042794|2.227313|2.662697|22.512815|4.297896|5.760643|5.590125|4.903327|5.617437|8.902866|17.830988|8.859120|44.183250|9.521476|6.865268|15.182904|4.439481|26.660410|2.822835|18.316615|3.379820|2.094182|1.931526|2.083613|2.489525|0.044225|0.054004|0.066814|0.042331|0.043070|0.046723|0.058607|0.075069|0.074416|0.106708|0.123813|0.500000| |1.447446|1.611601|1.761850|1.696689|1.508530|1.409444|1.438367|1.511758|1.702112|1.824832|2.133430|16.034832|2.846834|4.300156|4.097328|4.948117|7.690628|9.339747|5.756552|4.320996|22.276092|26.056691|9.482502|10.885392|7.836546|32.242029|3.725257|27.600073|4.057159|2.534708|2.183977|2.237766|2.689543|0.037880|0.045297|0.054061|0.036323|0.036953|0.040003|0.049000|0.061855|0.061201|0.116921|0.237952|0.143156|0.500000| |1.275715|1.405552|1.504744|1.441719|1.302908|1.236206|1.242796|1.290681|1.425644|1.519797|1.725465|13.086588|2.210121|3.185161|2.816579|3.098891|3.961579|4.730703|3.881568|3.064447|17.634381|9.720510|8.864012|10.957204|17.626055|56.459932|6.453765|46.515455|6.166219|3.594052|2.913051|3.014300|3.807762|0.033785|0.039834|0.045595|0.032118|0.032265|0.034300|0.040630|0.049715|0.048684|0.077020|0.115435|0.110140|0.215452|0.500000| |1.240988|1.359124|1.465193|1.423941|1.290017|1.214593|1.242859|1.302843|1.441736|1.519348|1.725868|13.088851|2.210505|3.185541|2.816945|3.098932|3.961479|4.731851|3.883117|3.065267|17.639394|9.724574|8.864800|10.956024|17.626380|56.449600|6.440482|46.419126|6.157968|3.602808|2.949933|2.967056|3.789762|0.032744|0.038139|0.044153|0.031632|0.032268|0.034840|0.041519|0.049099|0.049357|0.077016|0.115407|0.110202|0.215577|0.303459|0.500000| |0.951044|1.021680|1.068914|1.034449|0.961504|0.926394|0.928213|0.955248|1.026825|1.073099|1.170579|8.797352|1.388821|1.936989|1.585110|1.659328|1.880183|2.058469|1.924342|1.688907|10.828230|3.293223|2.761384|4.668449|3.456282|30.480593|6.730363|43.665405|12.367868|17.579266|8.731287|6.595281|6.196198|0.025558|0.028920|0.031559|0.024469|0.024512|0.025713|0.029112|0.033213|0.032850|0.043367|0.053762|0.055963|0.068755|0.098681|0.093662|0.500000| 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