Version2.1 2021-01-08T00:46:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(n(n1)c2nc(cs2)CC(=O)Nc3cccc(c3)C(F)(F)F)C)Cc4ccccc4 C33004551 RHF 6-31G(d) (6D,7F) Cc1c(c(n(n1)c2nc(cs2)CC(=O)Nc3cccc(c3)C(F)(F)F)C)Cc4ccccc4 C01[X(C24H21F3N4O1S1)] 156 C1 541 O=C(Cc1csc(n1)n1nc(c(c1C)Cc1ccccc1)C)Nc1cccc(c1)C(F)(F)F O=C(Cc1csc(n1)n1nc(c(c1C)Cc1ccccc1)C)Nc1cccc(c1)C(F)(F)F Cc1nn(c(C)c1Cc2ccccc2)c3scc(CC(=O)Nc4cccc(c4)C(F)(F)F)n3 InChIKey=CYTKXPKTYYLLCE-UHFFFAOYSA-N InChI=1S/C24H21F3N4OS/c1-15-21(11-17-7-4-3-5-8-17)16(2)31(30-15)23-29-20(14-33-23)13-22(32)28-19-10-6-9-18(12-19)24(25,26)27/h3-10,12,14H,11,13H2,1-2H3,(H,28,32) InChI=1/C24H21F3N4OS/c1-15-21(11-17-7-4-3-5-8-17)16(2)31(30-15)23-29-20(14-33-23)13-22(32)28-19-10-6-9-18(12-19)24(25,26)27/h3-10,12,14H,11,13H2,1-2H3,(H,28,32)/f/h28H Cc1c(c(n(n1)c2nc(cs2)CC(=O)Nc3cccc(c3)C(F)(F)F)C)Cc4ccccc4 C01[X(C24H21F3N4O1S1)] 156 C01 541 O=C(Cc1csc(n1)n1nc(c(c1C)Cc1ccccc1)C)Nc1cccc(c1)C(F)(F)F O=C(N[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)CC1=CS[C](=N1)[N]1[N][C]([C](=C1C)C[C]1[CH][CH][CH][CH][CH]1)C C[C]1[N]N(C(=C1C[C]2[CH][CH][CH][CH][CH]2)C)c3scc(CC(=O)N[C]4[CH][CH][CH][C]([CH]4)C(F)(F)F)n3 InChIKey=CYTKXPKTYYLLCE-UHFFFAOYSA-N InChI=1S/C24H21F3N4OS/c1-15-21(11-17-7-4-3-5-8-17)16(2)31(30-15)23-29-20(14-33-23)13-22(32)28-19-10-6-9-18(12-19)24(25,26)27/h3-10,12,14H,11,13H2,1-2H3,(H,28,32) InChI=1/C24H21F3N4OS/c1-15-21(11-17-7-4-3-5-8-17)16(2)31(30-15)23-29-20(14-33-23)13-22(32)28-19-10-6-9-18(12-19)24(25,26)27/h3-10,12,14H,11,13H2,1-2H3,(H,28,32)/f/h28H 3437.4228432696 -1909.5795592 1-A 19090.2223 122 419 541 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.00156 -26.32932 -26.32802 -26.32226 -20.53174 -15.66201 -15.59363 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0.2038 0.3706 0.4885 0.3619 0.3408 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 7 7 6 7 6 6 16 6 6 8 7 6 6 6 6 6 6 6 9 9 9 6 6 6 6 6 6 6 6 1 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 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 12893.8101 23603.7330 34195.7169 0.99983 -0.01865 0.00109 0.01865 0.99982 0.00209 -0.00113 -0.00207 1.00000 1 0.00672 0.00367 0.00253 0.13997 0.07646 0.05278 14.21 18.43 22.54 31.44 37.47 44.63 52.66 67.51 81.46 107.59 132.07 144.35 197.84 200.30 208.03 236.07 281.61 297.47 300.83 331.23 355.47 377.29 406.43 416.70 427.54 455.67 460.62 488.42 516.04 529.25 559.83 589.31 602.72 636.09 656.36 679.52 735.06 743.09 777.07 823.93 830.93 880.03 897.19 912.65 915.47 949.00 977.56 996.44 1011.22 1028.85 1040.81 1059.45 1084.65 1093.83 1111.44 1123.60 1135.46 1161.13 1173.75 1184.36 1220.29 1239.46 1281.72 1283.97 1308.38 1324.21 1376.15 1394.11 1413.73 1476.22 1484.30 1497.70 1508.12 1535.06 1537.44 1566.26 1567.73 1582.23 1584.07 1618.50 1620.48 1627.89 1642.03 1671.95 1679.72 1686.25 1704.70 1710.86 1752.98 1753.69 1778.65 1784.89 1819.52 1853.80 1872.22 1878.45 1888.15 1899.91 1907.88 1932.07 1960.67 1962.70 1980.92 2064.72 2075.98 2103.81 2107.59 2123.73 2138.83 2144.31 2154.47 2178.05 2237.54 2263.71 2292.94 2302.10 2313.57 2331.00 2337.50 2343.32 2346.22 2355.44 2357.65 2404.13 2409.36 2435.94 2495.04 2537.51 2563.78 2568.38 2605.05 2606.06 2626.33 2629.04 2826.55 4622.06 4624.76 4630.40 4637.89 4667.42 4706.43 4722.77 4776.17 4776.54 4782.24 4819.34 4829.73 4845.69 4855.10 4857.57 4858.84 4874.88 4905.19 4972.54 4980.89 5478.43 0.445391 0.473218 0.474163 0.379876 -1909.134169 -1909.106341 -1909.105397 -1909.199683 3.162368D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE Cc1c(c(n(n1)c2nc(cs2)CC(=O)Nc3cccc(c3)C(F)(F)F)C)Cc4ccccc4 C33004551 RHF 6-31G(d) (6D,10F) C1 470.138818 |X|Y|Z| 110.025190 78.705211 28.109623 62.438177 26 6 7 16 21 4 1 |36.858105| |12.721196|36.858105| |7.249870|13.287323|36.858105| |5.185825|8.613244|14.033322|36.858105| |5.363373|9.022766|8.717794|13.885563|53.358707| |7.839021|14.776461|8.462837|8.453137|19.137787|53.358707| |4.005962|5.587003|5.364448|7.594665|18.697449|11.052097|36.858105| |3.715153|4.772078|4.280381|5.310379|11.128716|9.371555|14.965187|53.358707| |2.947619|3.579745|3.345099|4.064131|7.364640|6.347285|8.663507|18.793602|36.858105| |2.689855|3.283580|3.222233|4.024070|6.837542|5.568713|7.858934|11.299069|14.226617|36.858105| |3.063132|3.958128|4.124049|5.665736|9.411211|6.650715|10.944452|10.182424|7.538791|10.989033|388.023441| |2.600788|2.992484|2.751904|3.160989|5.404823|5.081162|5.312201|10.478463|12.669527|7.495482|33.818929|36.858105| |2.635387|2.920520|2.593691|2.862765|4.881088|4.931915|4.433590|8.244484|7.410653|5.244231|27.442938|12.443037|36.858105| |2.294871|2.488268|2.240282|2.440322|4.011813|4.054925|3.518833|6.021724|5.348434|4.304645|23.099393|8.035900|15.890922|73.516695| |3.133565|3.429348|2.907104|3.134446|5.502527|5.960432|4.764895|8.954232|6.474391|4.621624|26.949319|7.820751|14.044287|14.936318|53.358707| |3.116284|3.223245|2.685006|2.783246|4.709506|5.351883|3.782482|6.359521|4.452627|3.540863|22.076619|5.009528|7.657601|11.588376|18.458758|36.858105| |2.578320|2.619742|2.248175|2.318682|3.774577|4.165283|3.013657|4.870675|3.598898|3.007704|18.631655|4.189174|6.260796|11.636525|10.495516|13.684160|36.858105| |2.472012|2.430789|2.085222|2.105539|3.346339|3.740636|2.583834|4.010431|2.899895|2.511155|16.148076|3.221881|4.311929|7.968943|6.982759|7.945602|13.764131|36.858105| |2.762979|2.626060|2.208863|2.181239|3.445910|3.971987|2.575310|3.908308|2.721406|2.375794|15.825932|2.893495|3.670560|6.415593|6.183034|6.824762|7.888800|13.763957|36.858105| |3.455773|3.232717|2.617296|2.553582|4.112635|4.957654|3.008410|4.566001|3.042484|2.615741|17.785241|3.131131|3.908425|6.422881|7.089335|7.920591|6.874845|8.000367|13.762925|36.858105| |3.787683|3.742744|2.975064|2.974550|5.020645|6.140819|3.770838|6.002522|3.889594|3.196894|21.330925|3.997076|5.186269|7.926949|10.910365|13.705232|7.930963|6.915059|7.920437|13.772866|36.858105| |3.938689|3.426302|2.730357|2.566738|4.017549|4.970003|2.805586|4.078793|2.660227|2.346385|16.602311|2.641548|3.096795|5.074488|5.339164|5.053123|4.458091|5.055390|7.595623|12.676355|7.671435|36.858105| |3.262739|2.832144|2.339136|2.196474|3.347697|4.000600|2.350873|3.395668|2.265077|2.027196|14.289837|2.280487|2.644384|4.452767|4.359804|4.019055|3.849559|4.627362|6.949994|8.112803|5.301939|14.396950|97.533100| |4.098298|3.562594|2.848557|2.660311|4.127081|5.090333|2.844721|4.005056|2.616822|2.362954|17.113300|2.526780|2.908008|4.773649|4.887351|4.398024|3.886665|4.271575|5.814476|8.119943|6.196742|14.370278|20.143792|97.533100| |4.933652|4.020847|3.090006|2.825719|4.402823|5.671269|2.972958|4.295150|2.709937|2.371915|17.074012|2.651000|3.008544|4.814620|5.208095|4.588678|3.867134|4.083165|5.386198|8.117976|6.809139|14.351554|20.104399|20.169478|97.533100| |3.719712|5.157743|7.357468|12.707449|10.242423|7.037719|6.115376|6.056374|3.740789|3.965388|41.521240|2.925469|2.576723|3.979991|3.679190|2.389001|2.045067|1.858601|1.896009|2.159894|2.475612|2.148022|4.228572|4.994626|5.212019|36.858105| |5.894260|7.267367|12.653839|7.369614|7.076311|7.021904|3.810416|4.371871|2.660473|2.607644|22.956728|2.267872|2.154370|3.385368|3.231609|2.240782|1.929658|1.822359|1.937007|2.250828|2.470901|2.390804|4.744204|5.625054|6.064242|5.829351|36.858105| |5.318982|5.698102|7.452521|5.267940|5.658383|5.809257|3.224879|3.764029|2.357750|2.339117|20.336231|2.037197|1.973273|3.145720|2.955376|2.095060|1.829381|1.753886|1.880828|2.171656|2.327449|2.350825|4.711846|5.684536|5.862245|4.469350|12.508376|36.858105| |4.520024|5.016750|6.218889|5.050570|5.580008|5.548341|3.268201|3.755178|2.392698|2.425580|21.514545|2.047695|1.987441|3.183573|2.952953|2.093593|1.836095|1.758755|1.877313|2.153729|2.307757|2.310621|4.618605|5.710990|5.602866|4.458739|7.494185|13.692412|36.858105| |3.722446|3.844473|4.329070|3.725300|4.401547|4.456818|2.714248|3.210998|2.096784|2.132155|18.335990|1.829567|1.798799|2.922513|2.657853|1.914978|1.707599|1.657214|1.775103|2.010098|2.107929|2.175912|4.422732|5.447961|5.186240|3.417310|4.991913|7.893723|13.765157|36.858105| |3.489666|3.388394|3.689367|3.126092|3.764049|3.902726|2.349436|2.848883|1.868418|1.877341|15.691159|1.660655|1.644827|2.689695|2.434444|1.774194|1.596686|1.566687|1.689284|1.902298|1.961967|2.089358|4.320282|5.196034|5.011442|2.870264|4.411258|6.813240|7.928458|13.739047|36.858105| |3.821323|3.576267|3.902801|3.174127|3.786155|3.989161|2.332087|2.851318|1.850774|1.835607|15.210086|1.654277|1.636168|2.665891|2.434990|1.774700|1.591980|1.563109|1.691853|1.914637|1.973777|2.119356|4.397363|5.178467|5.195059|2.871473|5.001923|7.886698|6.892343|7.964602|13.769395|36.858105| 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|2.582475|2.949933|2.719826|3.092674|5.191383|4.929101|4.881021|9.507738|8.981204|5.893577|29.804472|17.523168|8.965294|11.521384|9.273281|4.606532|3.888665|3.052480|2.768939|3.000004|3.782880|2.559803|5.017554|5.415506|5.896724|2.866951|2.258138|2.002480|1.980797|1.764517|1.615308|1.626132|1.791406|0.067843|0.075472|0.064044|0.144015|0.500000| |2.283819|2.598797|2.442405|2.797544|4.598512|4.274725|4.394795|7.689083|8.914940|7.096954|31.033781|17.643366|9.053476|13.866897|7.864461|4.168610|3.739546|2.942971|2.614613|2.752980|3.370537|2.347215|4.642406|5.098755|5.240852|2.672022|2.055616|1.867056|1.890815|1.706509|1.551447|1.537563|1.668919|0.059289|0.066291|0.058156|0.199517|0.301981|0.500000| |3.629909|4.113092|3.404843|3.712279|6.861861|7.585284|6.011426|12.373685|7.473478|5.053359|30.676482|7.649874|9.495685|10.880158|25.961983|9.337850|5.737097|4.294739|4.082177|4.942937|7.698586|3.959120|7.146724|8.246976|9.115871|3.102410|2.696884|2.419901|2.398647|2.122077|1.931144|1.941443|2.147358|0.090407|0.113202|0.087603|0.115156|0.193950|0.150827|0.500000| |2.309025|2.380770|2.088266|2.181900|3.521716|3.770515|2.870180|4.658729|3.609971|3.039675|18.261746|4.427119|6.824580|14.949235|9.517827|8.913274|17.824313|8.919365|5.633357|4.961286|5.649480|3.566196|7.153348|7.217530|7.182079|1.960657|1.803388|1.705659|1.716699|1.598852|1.493408|1.485799|1.579358|0.059509|0.071604|0.059536|0.080167|0.113214|0.113782|0.143071|0.500000| |2.173388|2.137974|1.866743|1.887256|2.952011|3.242460|2.282048|3.499386|2.575982|2.273668|14.594030|2.878877|3.740760|7.212921|5.651853|5.657899|8.969330|17.721567|8.940331|5.674582|4.974150|4.109627|8.998097|8.082522|7.654477|1.690273|1.652824|1.598599|1.606277|1.525273|1.448636|1.442887|1.511170|0.056339|0.068197|0.057221|0.060151|0.076146|0.074969|0.098184|0.216199|0.500000| |2.554122|2.388551|2.032895|1.988514|3.079120|3.523609|2.274071|3.384184|2.363645|2.103083|14.189520|2.488767|3.048487|5.393471|4.923773|4.930078|5.626135|8.901390|17.758232|8.899680|5.637589|6.999490|17.611376|12.463882|11.121847|1.742592|1.813695|1.780631|1.776767|1.699505|1.633620|1.636750|1.705667|0.065790|0.082695|0.068004|0.054601|0.066624|0.063428|0.092541|0.124018|0.214963|0.500000| |4.747101|4.739508|3.566326|3.526870|6.154016|8.141546|4.444648|6.994612|4.195577|3.421451|23.693140|4.056203|4.876565|7.148271|10.098582|8.917954|5.643384|4.973459|5.638795|8.916418|17.712789|7.126103|10.903283|13.926224|16.795187|2.826727|2.868886|2.662824|2.616425|2.344433|2.165043|2.190789|2.408660|0.112664|0.168887|0.113560|0.081923|0.107582|0.093288|0.237691|0.124208|0.107877|0.124021|0.500000| |3.351558|4.470118|5.881681|8.842813|8.771557|6.245930|5.754650|5.690402|3.680728|4.104521|45.910740|2.859939|2.529534|3.946698|3.565145|2.324671|2.007800|1.826860|1.855690|2.096850|2.390085|2.077073|4.098471|4.891639|4.950585|17.564774|4.890270|4.159755|4.481330|3.515279|2.879086|2.787169|3.203873|0.085798|0.083590|0.089663|0.099513|0.076132|0.073759|0.082204|0.053708|0.046330|0.047466|0.074864|0.500000| |3.329239|4.461879|5.716249|8.865899|9.248649|6.403745|6.330137|6.455806|4.063856|4.333696|44.085319|3.153621|2.686848|4.131925|3.763080|2.395713|2.055306|1.849292|1.864169|2.106902|2.433388|2.063080|4.077484|4.724256|4.994264|17.580899|4.651122|3.633820|3.565607|2.862427|2.474286|2.495008|2.922766|0.088315|0.083767|0.085053|0.102997|0.087149|0.080210|0.088149|0.055264|0.046832|0.047435|0.076462|0.301601|0.500000| |3.553466|4.678218|6.956041|8.981268|7.651127|5.945392|4.597764|4.917391|3.104073|3.245700|31.295620|2.530192|2.265831|3.549709|3.238843|2.143929|1.859080|1.710893|1.755333|1.988492|2.237789|2.004612|3.994023|4.659279|4.889075|17.628485|6.607989|4.903594|4.702376|3.568198|3.031087|3.081172|3.730226|0.095391|0.085522|0.094088|0.079678|0.069673|0.064831|0.074845|0.049501|0.043474|0.045226|0.070423|0.302858|0.302395|0.500000| |4.466191|5.487013|8.947646|6.976856|6.449495|5.940505|3.641562|4.151075|2.579215|2.576367|22.930169|2.193414|2.049947|3.236924|3.016699|2.069499|1.799082|1.691798|1.776704|2.034560|2.235629|2.127204|4.263292|4.973130|5.314635|6.614316|17.550743|8.924435|6.485005|4.539263|4.000736|4.415710|6.149271|0.125496|0.100073|0.122385|0.063774|0.060849|0.055786|0.069431|0.047194|0.042915|0.046271|0.070990|0.150084|0.144304|0.242526|0.500000| |6.111222|6.638230|8.971407|5.786495|6.147473|6.430626|3.425580|4.091118|2.495124|2.402281|20.365218|2.173879|2.079534|3.276873|3.135306|2.192781|1.895200|1.800674|1.923736|2.235741|2.432438|2.397409|4.799496|5.546673|6.197338|4.698949|17.547407|8.931250|5.594837|4.193101|3.991033|4.800615|7.370482|0.192333|0.127046|0.163042|0.059261|0.060932|0.054636|0.072474|0.049096|0.045411|0.050240|0.078271|0.109787|0.112072|0.145591|0.305981|0.500000| |4.355020|5.256053|6.761917|6.046351|6.501854|6.105143|3.780738|4.194983|2.668129|2.751876|25.437584|2.233174|2.143528|3.412547|3.165897|2.210897|1.925768|1.823093|1.927200|2.211700|2.410237|2.327179|4.604009|5.748523|5.586393|5.401869|6.946521|8.905850|17.714534|8.945045|5.648289|4.961911|5.660390|0.106589|0.102028|0.133735|0.068459|0.059441|0.057257|0.071831|0.050196|0.046138|0.050236|0.076142|0.158748|0.114946|0.151829|0.176804|0.140523|0.500000| |3.263770|3.417035|3.765693|3.420667|4.146245|4.135907|2.630601|3.116079|2.067581|2.129252|18.300238|1.804142|1.777032|2.904833|2.604525|1.877785|1.685840|1.636453|1.743363|1.956873|2.048432|2.097969|4.274025|5.294333|4.908704|3.215545|4.076499|5.630243|8.933618|17.711636|8.909842|5.655623|4.965904|0.082175|0.080775|0.105148|0.054716|0.047937|0.047079|0.057295|0.044017|0.041992|0.046413|0.062631|0.094918|0.075576|0.091419|0.106214|0.096344|0.216367|0.500000| |2.994468|2.884658|3.067946|2.679646|3.299107|3.416626|2.106961|2.585453|1.717997|1.730452|14.257846|1.541653|1.535125|2.531019|2.260423|1.658474|1.508447|1.490119|1.605879|1.789179|1.825640|1.965281|4.113644|4.901677|4.653313|2.497892|3.531895|4.920878|5.640121|8.900113|17.717014|8.908998|5.641038|0.079167|0.074409|0.098333|0.044750|0.041589|0.040251|0.049340|0.039287|0.038500|0.043445|0.055280|0.070269|0.060834|0.072651|0.091008|0.090805|0.124221|0.214543|0.500000| |3.385819|3.096095|3.290682|2.733449|3.325200|3.520807|2.084464|2.588376|1.693522|1.672958|13.626025|1.532428|1.522498|2.495733|2.261010|1.659098|1.501308|1.484581|1.609770|1.807518|1.842576|2.010315|4.234287|4.875425|4.923356|2.498828|4.088105|5.628113|4.961684|5.653401|8.915614|17.712278|8.921640|0.095429|0.081724|0.111022|0.042954|0.042014|0.039691|0.049734|0.038966|0.038251|0.043580|0.056275|0.067223|0.061539|0.074242|0.102636|0.114322|0.107669|0.124168|0.214540|0.500000| 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