Version2.1 2020-12-19T07:30:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H]2[C@@H]3[C@@H](Oc4ccc(cc4C3=Nc5n2ncn5)Cl)c6ccc(cc6)SC C63329110 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H]2[C@@H]3[C@@H](Oc4ccc(cc4C3=Nc5n2ncn5)Cl)c6ccc(cc6)SC C01[X(C26H21Cl1N4O1S1)] 156 C1 545 CSc1ccc(cc1)[C@@H]1Oc2ccc(cc2C2=Nc3n([C@H]([C@H]12)c1ccc(cc1)C)ncn3)Cl CSc1ccc(cc1)[C@@H]1Oc2ccc(cc2C2=Nc3n([C@H]([C@H]12)c1ccc(cc1)C)ncn3)Cl CSc1ccc(cc1)[C@@H]2Oc3ccc(Cl)cc3C4=Nc5ncnn5[C@H]([C@H]24)c6ccc(C)cc6 InChIKey=KLCBICPHASVXIC-VJTSUQJLSA-N InChI=1S/C26H21ClN4OS/c1-15-3-5-16(6-4-15)24-22-23(30-26-28-14-29-31(24)26)20-13-18(27)9-12-21(20)32-25(22)17-7-10-19(33-2)11-8-17/h3-14,22,24-25H,1-2H3/t22-,24+,25+/m1/s1 InChI=1/C26H21ClN4OS/c1-15-3-5-16(6-4-15)24-22-23(30-26-28-14-29-31(24)26)20-13-18(27)9-12-21(20)32-25(22)17-7-10-19(33-2)11-8-17/h3-14,22,24-25H,1-2H3/t22-,24+,25+/m1/s1 Cc1ccc(cc1)[C@H]2[C@@H]3[C@@H](Oc4ccc(cc4C3=Nc5n2ncn5)Cl)c6ccc(cc6)SC C01[X(C26H21Cl1N4O1S1)] 156 C01 545 CSc1ccc(cc1)[C@@H]1Oc2ccc(cc2C2=Nc3n([C@H]([C@H]12)c1ccc(cc1)C)ncn3)Cl CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]1O[C]2[CH][CH][C]([CH][C]2C2=N[C]3[N][CH][N][N@@]3[C@H]([C@H]12)[C]1[CH][CH][C]([CH][CH]1)C)Cl CS[C]1[CH][CH][C]([CH][CH]1)[C@@H]2O[C]3[CH][CH][C](Cl)[CH][C]3C4=N[C]5[N][CH][N]N5[C@@H]([C]6[CH][CH][C](C)[CH][CH]6)[C@H]24 InChIKey=KLCBICPHASVXIC-VJTSUQJLSA-N InChI=1S/C26H21ClN4OS/c1-15-3-5-16(6-4-15)24-22-23(30-26-28-14-29-31(24)26)20-13-18(27)9-12-21(20)32-25(22)17-7-10-19(33-2)11-8-17/h3-14,22,24-25H,1-2H3/t22-,24+,25+/m1/s1 InChI=1/C26H21ClN4OS/c1-15-3-5-16(6-4-15)24-22-23(30-26-28-14-29-31(24)26)20-13-18(27)9-12-21(20)32-25(22)17-7-10-19(33-2)11-8-17/h3-14,22,24-25H,1-2H3/t22-,24+,25+/m1/s1 3575.4995043439 -2146.448181 1-A 17245.3059 123 422 545 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0.2903 0.7066 0.8396 0.3220 0.2445 0.3981 0.4557 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 6 6 6 6 6 6 1 6 1 6 1 8 6 6 6 6 6 6 6 7 6 7 7 6 7 17 6 6 6 6 6 6 16 6 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 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 14.00307 34.96885 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 15433.4693 20187.3433 27667.5510 0.99885 -0.04481 -0.01705 0.04504 0.99890 0.01299 0.01645 -0.01375 0.99977 1 0.00561 0.00429 0.00313 0.11694 0.08940 0.06523 20.35 25.33 27.96 53.14 58.50 61.30 67.63 77.90 117.47 128.12 162.30 177.83 182.40 239.79 248.48 260.15 304.00 333.72 339.14 360.46 390.73 456.31 477.81 488.88 521.56 536.28 547.91 555.56 590.35 599.41 631.18 649.04 659.16 669.15 699.49 759.39 781.15 806.55 843.19 859.00 882.87 930.79 962.59 997.22 1006.90 1011.35 1040.98 1054.34 1058.51 1137.43 1145.18 1162.62 1167.99 1174.70 1195.64 1222.68 1232.20 1252.79 1294.11 1332.78 1337.63 1351.54 1356.47 1358.51 1370.92 1404.61 1441.31 1501.59 1526.35 1545.42 1552.65 1555.06 1565.03 1570.98 1573.98 1580.60 1583.30 1583.94 1586.20 1603.96 1608.90 1647.33 1689.81 1694.53 1711.57 1727.07 1735.25 1746.31 1758.59 1768.45 1818.32 1827.06 1854.58 1867.35 1887.30 1894.56 1909.45 1913.41 1930.67 1938.64 1942.38 1985.02 2007.13 2047.18 2063.55 2069.26 2085.56 2100.40 2120.78 2166.18 2181.40 2189.07 2207.18 2221.25 2255.48 2266.37 2279.52 2285.71 2305.61 2330.50 2347.36 2354.43 2360.94 2370.37 2412.89 2417.67 2438.65 2529.33 2538.30 2556.91 2559.04 2600.93 2605.48 2627.79 2688.62 4603.66 4611.40 4651.01 4687.84 4691.35 4723.88 4763.11 4778.54 4779.85 4824.59 4826.31 4834.02 4853.10 4859.08 4862.53 4878.51 4884.70 4907.29 4910.82 4929.85 4977.42 0.451695 0.477554 0.478498 0.390666 -2145.996486 -2145.970627 -2145.969683 -2146.057515 2.945900D-04 MUNgauss RevisionA2.0 retrievium 19-Dec-2020 DUDE Cc1ccc(cc1)[C@H]2[C@@H]3[C@@H](Oc4ccc(cc4C3=Nc5n2ncn5)Cl)c6ccc(cc6)SC C63329110 RHF 6-31G(d) (6D,10F) C1 472.112461 |X|Y|Z| 93.608477 78.553619 48.083850 70.712067 29 6 7 8 24 4 1 |36.858105| |12.611133|36.858105| |7.538172|13.765945|36.858105| |5.003525|7.892394|13.707261|36.858105| |4.409583|6.780207|7.903183|13.778296|36.858105| |5.016832|7.884231|6.905814|7.986643|13.675114|36.858105| |7.551712|13.654038|7.997938|6.917349|7.913887|13.820778|36.858105| |3.263913|4.403593|5.016927|7.585853|12.557772|7.498940|5.005112|36.858105| |3.045470|3.993570|4.825016|7.437696|8.984388|5.608059|4.210373|17.597451|0.500000| |2.907384|3.741454|4.065640|5.422145|7.499682|5.942511|4.279602|12.329136|0.244506|36.858105| |3.075834|3.962097|4.057954|5.084894|7.258126|6.818154|4.798880|8.897279|0.174987|17.500615|0.500000| |2.842806|3.569602|4.028114|5.212994|5.964608|4.732876|3.798664|7.402599|0.194340|12.402846|0.251788|36.858105| |3.274622|4.194658|4.790242|6.097476|6.603903|5.279330|4.366115|6.756942|0.173316|8.979418|0.227924|17.666504|0.500000| |2.495708|2.996284|3.222346|3.836741|4.311939|3.819735|3.214853|5.014959|0.130214|7.916788|0.204690|13.393920|0.268076|73.516695| |2.172966|2.562581|2.715613|3.199691|3.642712|3.302617|2.780100|4.429385|0.116035|6.765200|0.172946|8.017473|0.165287|25.164496|36.858105| |1.921829|2.203764|2.312297|2.632638|2.896730|2.694731|2.355510|3.349004|0.089676|4.532262|0.121391|5.288764|0.122860|14.486330|13.692131|36.858105| |1.715994|1.945241|2.024830|2.285279|2.516075|2.370516|2.084734|2.918274|0.078570|3.752406|0.100758|4.017791|0.095336|9.408849|7.958410|13.854840|36.858105| |1.689697|1.925696|2.000198|2.278892|2.553505|2.406640|2.086540|3.045689|0.081671|3.869559|0.102542|3.828480|0.089579|8.243788|6.893738|7.947679|13.676506|36.858105| |1.848761|2.145728|2.237885|2.608405|3.008815|2.800165|2.357827|3.769292|0.099555|4.966550|0.127604|4.536115|0.102157|9.262989|7.913544|6.857335|7.935642|13.899419|36.858105| |2.121205|2.519373|2.657433|3.181914|3.759147|3.404074|2.785923|4.913639|0.126621|7.525209|0.182559|6.758694|0.139736|14.132322|13.715352|7.900772|6.863107|7.950052|13.621394|36.858105| |2.384184|2.921379|3.102233|3.879411|4.919535|4.297411|3.309025|7.409031|0.176687|12.532475|0.255264|7.523448|0.154678|11.934861|7.706618|5.074861|4.484338|5.077914|7.618077|12.933034|36.858105| |2.241533|2.714596|2.847806|3.502525|4.421348|3.981884|3.093171|6.495820|0.158610|7.725095|0.181229|5.147388|0.116630|8.256041|5.265495|3.983263|3.800709|4.537447|6.732181|8.025478|15.055783|53.358707| |2.437360|2.999578|3.137331|3.911501|5.137666|4.616270|3.474564|7.706591|0.179898|6.910061|0.168031|4.550005|0.109790|6.881850|4.026075|3.174947|2.999456|3.414866|4.524229|5.241435|8.425014|18.767870|36.858105| |2.902924|3.741082|3.987622|5.280426|7.708935|6.334719|4.399055|13.138646|0.257203|7.946667|0.190205|5.047518|0.127149|7.066844|3.831241|3.004721|2.743795|2.981091|3.762309|4.569117|7.062681|10.839876|14.248215|53.358707| |2.938047|3.721757|3.894314|4.874590|6.448281|5.792157|4.328167|7.699466|0.184490|5.161009|0.133410|3.809232|0.100708|5.557101|3.014518|2.478220|2.304899|2.490988|3.025149|3.469994|4.741426|7.385013|8.706983|19.243923|53.358707| |2.481093|3.002715|3.081963|3.674280|4.567965|4.343625|3.453074|5.507448|0.138593|4.334374|0.113598|3.280137|0.085110|5.016190|2.828769|2.370131|2.263987|2.505019|3.055171|3.345674|4.445323|7.579780|9.227307|12.597339|20.039373|36.858105| |2.249362|2.696859|2.774594|3.318530|4.133788|3.905600|3.096812|5.363772|0.134337|4.715616|0.121897|3.477552|0.087069|5.454288|3.203359|2.660603|2.584023|2.954185|3.742018|4.003419|5.464135|10.848797|14.667080|11.964241|11.584735|14.087861|53.358707| |1.474891|1.653398|1.704695|1.908919|2.109909|2.016810|1.781462|2.456667|0.066493|2.922985|0.078466|2.848929|0.069283|5.787964|4.226946|4.768723|7.022383|10.926332|7.044824|4.754742|3.662523|4.857954|2.850130|3.374379|2.930562|2.217078|3.541653|448.794386| 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|17.547790|8.840450|5.828840|4.271936|3.953221|4.615315|6.774165|3.021397|0.077538|2.801666|0.083991|2.767582|0.089026|4.430517|2.166013|1.932847|1.722394|1.683685|1.827392|2.091635|2.314421|2.940754|2.310444|3.671623|3.647874|2.304637|2.895610|11.799495|2.468834|2.485337|2.192901|1.968050|1.959814|2.162774|12.253340|1.556235|0.302259|0.500000| |17.581595|8.837214|7.225689|4.734827|3.945763|4.168176|5.567318|3.016273|0.080494|2.696031|0.077528|2.707686|0.086558|4.228012|2.069060|1.845157|1.647815|1.614746|1.754756|2.005378|2.229368|2.846985|2.254704|3.621657|3.656530|2.286748|2.837065|11.351129|2.524834|2.600379|2.342327|2.098294|2.058645|2.229587|13.191073|1.659235|0.301828|0.301684|0.500000| |6.970275|8.927431|17.707603|8.933178|5.642144|4.968395|5.664043|4.102890|0.115008|3.446612|0.094037|3.549064|0.115530|5.168832|2.470767|2.145066|1.887763|1.853716|2.046616|2.396037|2.728254|3.426725|2.732610|4.568355|4.509444|2.704913|3.341214|12.801366|3.438019|3.595864|3.188767|2.801014|2.727391|2.972379|17.014182|2.090541|0.153714|0.149970|0.221128|0.500000| |4.088430|5.636542|8.929548|17.703185|8.925574|5.659561|4.974023|7.043544|0.229463|5.150401|0.126056|5.283187|0.164371|6.791098|3.206387|2.650533|2.302502|2.292448|2.614942|3.178071|3.818454|4.685318|3.772219|6.697379|6.137249|3.495685|4.364130|15.422684|5.451826|5.281930|4.434755|3.949555|4.030134|4.638481|21.951037|2.693170|0.100155|0.098916|0.112949|0.216827|0.500000| |4.100023|5.629925|4.969096|5.663270|8.887419|17.714349|8.967909|6.929902|0.140498|6.023999|0.207271|4.473602|0.131292|6.727977|3.395217|2.764261|2.463905|2.540909|2.993600|3.607990|4.631400|6.006064|5.185828|9.260111|8.280813|4.772854|5.973664|17.114297|3.518369|3.046238|2.553933|2.400482|2.611850|3.149775|14.094942|1.866003|0.108083|0.109000|0.096027|0.107787|0.124166|0.500000| |7.015906|8.897129|5.669764|4.973580|5.641262|8.969449|17.698127|4.085449|0.096662|3.679562|0.116847|3.273302|0.102215|5.145501|2.556265|2.205571|1.974961|1.979195|2.215229|2.567199|2.985975|3.857463|3.152306|5.184869|5.188969|3.184826|3.922606|13.728056|2.757710|2.590522|2.233131|2.056029|2.136297|2.445513|12.495082|1.627150|0.187763|0.194093|0.140582|0.124269|0.107857|0.217458|0.500000| |1.914916|2.171601|2.278306|2.549420|2.739349|2.561906|2.288257|3.053499|0.082362|3.989897|0.108713|4.891891|0.120402|13.329656|8.949665|17.750465|8.907365|5.637773|4.946605|5.644805|4.141892|4.537869|2.777363|3.675733|3.088149|2.150591|3.215190|31.522953|4.393309|3.984887|3.380273|3.133535|3.322644|3.899086|18.017051|2.331173|0.048940|0.053876|0.051401|0.059292|0.071379|0.071933|0.059648|0.500000| |1.587704|1.775563|1.840784|2.045847|2.218324|2.108495|1.887010|2.513550|0.068139|3.114100|0.084558|3.352760|0.082265|7.587107|5.653262|8.951614|17.745817|8.903183|5.656270|4.949118|3.579778|4.276040|2.570083|3.234595|2.776663|2.010845|3.083642|53.814337|3.166922|2.833375|2.578116|2.561953|2.801199|3.140540|15.540004|2.137663|0.041431|0.044436|0.042544|0.048103|0.057317|0.060587|0.050017|0.214038|0.500000| |1.791875|2.075549|2.155560|2.509433|2.912107|2.728269|2.291993|3.673751|0.097086|4.543389|0.116904|3.932976|0.090722|7.485451|5.648791|4.948179|5.637149|8.930825|17.771240|8.924499|7.061645|10.314814|4.970708|5.293465|4.315721|3.320598|5.778463|53.447579|3.605058|2.887093|2.586516|2.704473|3.268266|3.948103|15.908134|2.302669|0.047554|0.048940|0.047143|0.054726|0.069752|0.081945|0.060097|0.107491|0.124160|0.500000| |2.340260|2.758754|2.798230|3.215504|3.809968|3.727232|3.121786|4.283188|0.111380|3.493414|0.093220|2.778104|0.073206|4.331702|2.443720|2.096187|2.021746|2.225967|2.648290|2.831420|3.568074|5.874222|6.156002|8.387082|12.538893|17.803980|12.171262|16.185468|2.618448|2.267591|2.087397|2.147905|2.439717|2.740731|13.278048|1.901470|0.066111|0.060304|0.060151|0.069349|0.085337|0.112108|0.081649|0.053342|0.050521|0.079973|0.500000| |2.798961|3.315559|3.967746|4.620569|4.187068|3.443602|3.148337|4.244009|0.126735|4.674848|0.115998|7.161764|0.229941|10.546743|4.395019|3.781773|3.020730|2.757916|2.961445|3.682581|3.732024|4.175734|2.904938|4.395597|3.762523|2.413616|3.327987|17.802929|8.901876|17.705778|8.991581|5.647733|4.973203|5.674270|28.096192|3.076720|0.068165|0.075555|0.078538|0.107677|0.143794|0.085923|0.076015|0.110006|0.075574|0.073683|0.059653|0.500000| |2.240654|2.534120|3.012639|3.381931|3.021293|2.539473|2.372935|3.143783|0.098641|3.224908|0.079678|4.123524|0.115769|6.545774|3.193103|2.946885|2.531007|2.355132|2.469501|2.857309|2.859763|3.410634|2.399985|3.527086|3.157296|2.083212|2.861182|15.939699|5.624146|8.959027|17.717793|8.888341|5.657030|4.970951|48.329949|4.237384|0.056229|0.059701|0.064441|0.086286|0.110016|0.064621|0.058642|0.084872|0.065334|0.063066|0.052653|0.217751|0.500000| |1.894688|2.195505|2.519126|3.027429|3.023398|2.506917|2.197310|3.680716|0.123137|3.713711|0.085356|4.055737|0.097126|6.347503|3.616559|3.209831|2.987891|3.065522|3.402200|3.747322|3.838008|4.872069|3.312793|4.500989|3.940751|2.729288|3.947110|20.933384|5.644137|4.978462|5.646751|8.878579|17.767143|8.985871|45.133093|7.334402|0.049447|0.049953|0.052398|0.067842|0.096679|0.067005|0.054838|0.082937|0.074446|0.090778|0.067838|0.107941|0.123883|0.500000| |2.192100|2.637993|2.992769|3.802255|4.161901|3.342778|2.756655|5.881072|0.195549|6.605701|0.134410|6.728522|0.139830|9.674113|5.693088|4.364495|3.886515|4.139150|5.181271|6.559114|7.405313|8.452975|5.201977|6.864703|5.327572|3.615139|5.514800|25.701180|8.869859|5.659268|4.973920|5.666626|9.023433|17.745294|27.545029|3.838313|0.056844|0.058035|0.059058|0.076706|0.116791|0.091155|0.067946|0.105418|0.090490|0.134553|0.084808|0.124004|0.107879|0.220985|0.500000| |1.524091|1.683745|1.902020|2.121819|2.029003|1.769768|1.637375|2.233406|0.070254|2.208934|0.054716|2.405402|0.062676|3.991194|2.229875|2.137239|2.045609|2.036098|2.112460|2.214628|2.212340|2.887295|2.044255|2.816956|2.638486|1.854547|2.587423|14.956269|2.967920|3.099156|3.845184|5.082672|4.601092|3.447872|57.813883|17.607964|0.040150|0.040364|0.043129|0.053445|0.066437|0.047063|0.041724|0.058195|0.054059|0.056989|0.048306|0.074950|0.102855|0.144249|0.087566|0.500000| |1.581061|1.770888|1.994152|2.270654|2.222179|1.924916|1.749186|2.526917|0.079752|2.569050|0.062589|2.820846|0.071237|4.725539|2.704266|2.591313|2.492210|2.493325|2.588897|2.700946|2.642657|3.415951|2.349826|3.177328|2.901145|2.048797|2.925275|18.056403|3.575895|3.579883|4.370060|6.268655|6.339679|4.433020|55.919535|17.614242|0.041506|0.042052|0.044254|0.055032|0.070826|0.051629|0.044482|0.069475|0.065166|0.069265|0.052601|0.083773|0.109295|0.220288|0.112782|0.300966|0.500000| 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