Version2.1 2020-11-30T21:05:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)cccc2NC(=O)NCCNC(=O)c3csc(n3)COc4ccccc4F C35957305 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)cccc2NC(=O)NCCNC(=O)c3csc(n3)COc4ccccc4F C01[X(C24H21F1N4O3S1)] 156 C1 541 O=C(Nc1cccc2c1cccc2)NCCNC(=O)c1csc(n1)COc1ccccc1F O=C(Nc1cccc2c1cccc2)NCCNC(=O)c1csc(n1)COc1ccccc1F Fc1ccccc1OCc2scc(n2)C(=O)NCCNC(=O)Nc3cccc4ccccc34 InChIKey=KUCDGTSPNMHKAF-UHFFFAOYSA-N InChI=1S/C24H21FN4O3S/c25-18-9-3-4-11-21(18)32-14-22-28-20(15-33-22)23(30)26-12-13-27-24(31)29-19-10-5-7-16-6-1-2-8-17(16)19/h1-11,15H,12-14H2,(H,26,30)(H2,27,29,31) InChI=1/C24H21FN4O3S/c25-18-9-3-4-11-21(18)32-14-22-28-20(15-33-22)23(30)26-12-13-27-24(31)29-19-10-5-7-16-6-1-2-8-17(16)19/h1-11,15H,12-14H2,(H,26,30)(H2,27,29,31)/f/h26-27,29H c1ccc2c(c1)cccc2NC(=O)NCCNC(=O)c3csc(n3)COc4ccccc4F C01[X(C24H21F1N4O3S1)] 156 C01 541 O=C(Nc1cccc2c1cccc2)NCCNC(=O)c1csc(n1)COc1ccccc1F O=C(N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)NCCNC(=O)[C]1=[CH][S][C](=[N]1)CO[C]1[CH][CH][CH][CH][C]1F F[C]1[CH][CH][CH][CH][C]1OCc2scc(n2)C(=O)NCCNC(=O)NC3=CC=C[C]4C=CC=C[C]34 InChIKey=KUCDGTSPNMHKAF-UHFFFAOYSA-N InChI=1S/C24H21FN4O3S/c25-18-9-3-4-11-21(18)32-14-22-28-20(15-33-22)23(30)26-12-13-27-24(31)29-19-10-5-7-16-6-1-2-8-17(16)19/h1-11,15H,12-14H2,(H,26,30)(H2,27,29,31) InChI=1/C24H21FN4O3S/c25-18-9-3-4-11-21(18)32-14-22-28-20(15-33-22)23(30)26-12-13-27-24(31)29-19-10-5-7-16-6-1-2-8-17(16)19/h1-11,15H,12-14H2,(H,26,30)(H2,27,29,31)/f/h26-27,29H 3011.5780135083 -1860.4421297 1-A 39658.3930 121 420 541 |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| -91.99231 -26.31309 -20.61701 -20.51959 -20.51299 -15.59293 -15.58628 -15.58252 -15.57973 -11.37614 -11.34954 -11.32792 -11.32724 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0.2899 0.2588 0.2569 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 6 6 7 6 8 7 6 6 7 6 8 6 6 16 6 7 6 8 6 6 6 6 6 6 9 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 5640.5409 69953.8821 74032.6466 0.99999 0.00404 0.00085 -0.00405 0.99994 0.01043 -0.00080 -0.01043 0.99995 1 0.01536 0.00124 0.00117 0.31996 0.02580 0.02438 8.11 11.75 16.59 23.00 32.71 48.43 59.08 62.78 83.49 103.99 105.21 123.06 133.51 174.89 231.10 246.88 260.67 269.49 275.09 296.08 353.08 355.79 405.82 415.57 425.71 464.14 481.71 484.03 507.54 559.87 591.67 665.93 679.22 704.21 732.97 738.53 744.53 770.99 798.81 807.66 811.96 834.93 853.71 871.29 889.52 900.63 918.15 988.13 997.87 1010.89 1030.15 1082.51 1114.66 1121.16 1176.81 1188.49 1207.52 1223.88 1224.65 1233.06 1233.90 1247.78 1264.69 1287.34 1297.97 1336.36 1353.94 1362.02 1378.64 1385.09 1401.95 1469.19 1483.94 1516.77 1547.29 1558.51 1567.57 1583.68 1595.24 1612.83 1621.51 1633.59 1638.86 1641.50 1656.50 1679.31 1722.29 1752.90 1765.59 1783.31 1793.40 1794.86 1825.91 1846.66 1871.88 1885.82 1908.73 1913.96 1934.98 1963.64 1981.80 1983.09 1999.95 2012.52 2029.85 2046.69 2089.01 2109.01 2115.90 2125.28 2127.45 2134.08 2221.38 2226.25 2270.38 2302.04 2337.98 2344.61 2349.05 2363.69 2388.49 2401.79 2432.26 2439.42 2447.92 2477.17 2502.64 2545.13 2572.43 2592.31 2602.76 2614.74 2650.28 2778.67 2793.04 4637.05 4688.95 4699.05 4705.15 4752.94 4786.92 4826.87 4833.93 4843.51 4852.71 4864.77 4867.90 4875.67 4886.25 4894.22 4901.90 4938.70 4998.58 5575.28 5597.15 5603.27 0.449835 0.477764 0.478708 0.381689 -1859.992295 -1859.964366 -1859.963422 -1860.060441 3.254033D-04 MUNgauss RevisionA2.0 retrievium 30-Nov-2020 DUDE c1ccc2c(c1)cccc2NC(=O)NCCNC(=O)c3csc(n3)COc4ccccc4F C35957305 RHF 6-31G(d) (6D,10F) C1 464.131841 |X|Y|Z| 190.533483 52.584576 24.294694 62.437720 30 6 7 8 16 24 4 1 1 |36.858105| |13.472655|36.858105| |7.914536|14.017332|36.858105| |6.780488|7.866369|13.395890|36.858105| |7.874822|6.815553|7.830077|13.501848|36.858105| |14.032248|7.942297|6.856886|7.803871|13.414188|36.858105| |5.126880|4.521285|5.102238|7.789763|13.427983|7.700374|36.858105| |3.948671|3.787533|4.515373|6.807987|7.919058|5.138294|14.048274|36.858105| |3.778713|3.934191|5.098390|7.869872|6.819823|4.521338|7.911138|13.478704|36.858105| |4.493226|5.088579|7.597903|13.313748|7.794731|5.090578|6.808958|7.910682|14.002254|36.858105| |3.748970|4.506174|6.638257|7.813112|5.117756|3.905368|4.523080|5.122809|7.853783|13.462308|53.358707| |3.014792|3.505776|4.664279|5.200101|3.909154|3.130755|3.688965|4.309050|6.278384|7.674435|18.906020|36.858105| |2.782623|3.113175|3.967235|4.595541|3.700625|2.959073|3.684031|4.484006|6.436423|6.623888|11.410196|15.842159|73.516695| |2.664321|3.130558|3.985305|4.075150|3.180238|2.681685|2.969461|3.329862|4.409272|5.225137|11.319958|13.992931|15.074868|53.358707| |2.246315|2.572692|3.113025|3.173495|2.616211|2.262138|2.503838|2.800926|3.521345|3.873339|7.103025|7.777840|12.250922|17.875034|36.858105| |2.009149|2.241212|2.658115|2.785578|2.374587|2.054866|2.341820|2.666070|3.298023|3.412883|5.852595|5.915712|10.332636|10.510084|12.469128|36.858105| |1.764276|1.945044|2.247642|2.330187|2.037717|1.797638|2.021393|2.268920|2.697894|2.751487|4.475039|4.218755|7.721452|6.918999|7.718701|13.156933|53.358707| |1.636110|1.806159|2.055662|2.088800|1.838149|1.648418|1.806488|1.990044|2.321900|2.399360|3.867382|3.463788|6.103082|5.762410|5.952897|7.794313|19.309583|36.858105| |1.659052|1.846632|2.097788|2.099157|1.835445|1.655978|1.782725|1.943713|2.267874|2.386190|3.893525|3.400917|5.739551|5.869457|5.758431|6.810651|11.523578|15.805579|73.516695| |1.466793|1.600729|1.792917|1.822015|1.632178|1.479124|1.614939|1.767185|2.016602|2.057742|3.213650|2.799414|5.054849|4.406352|4.225928|5.057343|10.832122|12.761140|14.395658|36.858105| |1.359506|1.480629|1.638781|1.648580|1.486652|1.362406|1.464617|1.584272|1.785429|1.830866|2.831405|2.398606|4.269001|3.750827|3.423212|3.864734|7.107898|7.626256|11.862462|14.192032|36.858105| |1.236168|1.332166|1.459758|1.474735|1.348169|1.242870|1.337792|1.442546|1.601088|1.623511|2.456992|2.054290|3.720805|3.103277|2.740695|3.034421|5.318927|4.797537|7.465321|7.567559|11.080568|388.023441| |1.305519|1.403035|1.549366|1.585352|1.449399|1.323810|1.450877|1.582117|1.763954|1.767667|2.668911|2.274047|4.225369|3.385788|3.050505|3.473465|6.420292|5.304887|7.457892|8.704602|7.897082|78.128171|36.858105| |1.425160|1.540742|1.720992|1.768777|1.600793|1.448258|1.601431|1.761765|1.993855|2.000802|3.065987|2.674336|4.992871|4.040677|3.793499|4.516686|9.341025|7.613746|9.433224|13.819513|8.285413|53.170606|14.949086|53.358707| |1.237669|1.318049|1.446505|1.489008|1.376846|1.261050|1.389257|1.514064|1.666874|1.651733|2.449199|2.065424|3.895885|2.990921|2.617423|2.924944|5.070990|3.865833|5.679163|5.251953|4.889693|47.616020|12.675246|10.652024|36.858105| |1.141423|1.212185|1.318912|1.349321|1.254456|1.158581|1.262418|1.363844|1.488081|1.479868|2.181198|1.809440|3.372694|2.618371|2.244612|2.458747|4.104773|3.211345|4.947937|4.230779|4.356366|47.145478|8.133259|7.306135|13.657591|73.516695| |1.078291|1.137967|1.231163|1.262169|1.182917|1.096730|1.195137|1.287367|1.391076|1.376273|2.005666|1.647943|3.083966|2.351705|1.979286|2.143142|3.464512|2.642695|4.149604|3.278176|3.328700|32.303625|5.252225|5.445914|8.016935|25.081684|36.858105| |1.082255|1.136552|1.229287|1.268326|1.194986|1.106221|1.215024|1.312329|1.410799|1.384449|2.000383|1.642731|3.108916|2.311411|1.930439|2.086769|3.324248|2.456238|3.843236|2.940879|2.870639|25.706932|4.404615|4.935399|6.682765|13.938337|13.784489|36.858105| |1.013883|1.059238|1.138563|1.174245|1.114103|1.036705|1.134788|1.219608|1.299225|1.272555|1.822883|1.480910|2.796402|2.067985|1.700355|1.818473|2.828486|2.082540|3.319073|2.421544|2.385967|20.684724|3.338754|3.901773|4.491878|9.212591|7.925703|13.681253|36.858105| |0.954412|0.996887|1.066704|1.094575|1.039724|0.972409|1.055231|1.127734|1.198255|1.179109|1.688926|1.362212|2.548911|1.910065|1.561165|1.659274|2.562224|1.914173|3.096983|2.219520|2.241357|19.573068|2.979098|3.470698|3.780856|8.193590|6.835503|7.915237|13.825186|36.858105| |0.951433|0.997589|1.067644|1.090280|1.031417|0.965656|1.041762|1.111362|1.185670|1.173666|1.691603|1.364754|2.534175|1.932125|1.586280|1.686771|2.624257|1.998435|3.250687|2.354370|2.440797|22.072547|3.205169|3.634823|3.980852|9.403913|7.894354|6.867928|7.961250|13.693580|36.858105| |1.006623|1.060615|1.140493|1.163520|1.093944|1.020506|1.102234|1.179545|1.267830|1.258781|1.828925|1.486831|2.757442|2.123681|1.765765|1.891547|3.000525|2.316624|3.730523|2.815694|2.958555|28.412501|4.097856|4.415054|5.263062|14.567621|13.687126|7.991607|6.943095|7.991384|13.909694|36.858105| |0.996322|1.053153|1.131281|1.147817|1.075884|1.005885|1.078686|1.150802|1.239930|1.238822|1.809102|1.466992|2.694410|2.115302|1.760190|1.880949|2.987075|2.361598|3.856467|2.897371|3.177327|31.677442|4.097696|4.377892|4.754025|12.958298|8.157657|5.310940|4.679822|5.295359|8.165341|14.356026|97.533100| |17.718059|8.822071|5.647298|4.903937|5.607769|9.002775|4.152476|3.294756|3.127144|3.584299|4.230350|2.587333|4.287429|3.181408|2.010890|1.812163|2.193603|1.507560|2.721882|1.362653|1.271680|8.266709|1.221495|1.803314|1.161421|1.914420|1.020472|1.023813|0.962693|0.909120|0.906544|0.956459|2.132163|0.500000| |8.827618|17.715681|9.016966|5.608078|4.922175|5.659636|3.602231|3.132523|3.283052|4.126149|5.331774|3.175869|5.001169|4.013773|2.463779|2.135452|2.548673|1.760818|3.225012|1.565745|1.459356|9.333073|1.370871|2.040409|1.284744|2.110350|1.113830|1.108284|1.033770|0.976342|0.979904|1.041890|2.335750|0.213548|0.500000| 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|2.750462|3.308484|4.208855|4.077885|3.148894|2.706261|2.863841|3.116950|4.014038|4.937059|10.606924|9.321118|10.852832|26.108306|9.047329|6.074735|5.930399|3.887708|7.404480|3.009175|2.634697|15.454550|2.312625|3.691958|2.039029|3.218722|1.629299|1.591985|1.431732|1.332490|1.353853|1.485126|3.351119|0.067174|0.088063|0.143911|0.065675|0.068488|0.076969|0.114408|0.245495|0.500000| |2.232845|2.537878|3.049388|3.129868|2.608565|2.257784|2.512006|2.811301|3.494919|3.787657|6.624971|7.257126|13.201066|12.465097|17.611227|8.858449|9.559608|5.338230|8.618886|4.106532|3.310174|19.462749|3.126430|5.279800|2.731653|4.123839|2.054590|2.022456|1.777861|1.620878|1.636811|1.819413|4.044990|0.055600|0.067358|0.095419|0.056504|0.061479|0.072575|0.106009|0.122512|0.186277|0.500000| |2.136756|2.463240|2.921886|2.879822|2.393927|2.115849|2.262610|2.472633|3.019839|3.362615|6.009557|5.795214|8.985053|12.598248|17.619144|8.890352|9.549464|6.401682|12.163294|4.451330|3.706034|20.452582|3.087049|5.158422|2.596078|4.012493|1.975925|1.900836|1.674248|1.550204|1.589862|1.777292|4.032260|0.053668|0.066812|0.093793|0.052896|0.055786|0.063622|0.089355|0.122397|0.234610|0.301642|0.500000| |1.980809|2.211758|2.610857|2.715155|2.318228|2.017641|2.276237|2.571206|3.157207|3.290193|5.644793|5.295485|8.665750|9.585483|8.868367|17.612578|12.522098|7.238182|13.017414|4.699008|3.766420|20.726673|3.201796|5.485656|2.688369|4.104969|2.017799|1.949751|1.711315|1.576360|1.611352|1.802964|4.070917|0.049751|0.058764|0.079975|0.051126|0.056329|0.067806|0.098718|0.113855|0.170387|0.174039|0.213849|0.500000| |2.056575|2.265143|2.700601|2.922198|2.511959|2.139733|2.531550|2.960521|3.716018|3.686918|6.149254|6.348418|12.266995|9.537347|8.881248|17.623938|12.592548|5.802184|8.914498|4.301343|3.354037|19.702697|3.247085|5.636220|2.840767|4.225332|2.102168|2.082111|1.822738|1.651051|1.660464|1.847208|4.084407|0.051275|0.059126|0.080969|0.054365|0.062226|0.079033|0.122931|0.114000|0.148983|0.213202|0.174502|0.301546|0.500000| |1.702484|1.857641|2.133337|2.234252|1.979579|1.746673|1.986895|2.241206|2.634142|2.632309|4.162372|3.891518|7.493347|5.962338|6.178614|8.962541|26.074827|9.474111|10.881462|7.660980|4.976438|28.574855|5.306164|11.125977|4.286827|5.903906|2.795005|2.719036|2.281282|2.033775|2.064391|2.368215|5.217407|0.043291|0.049503|0.063758|0.045020|0.050151|0.060780|0.082537|0.079775|0.103917|0.175334|0.152029|0.182826|0.229079|0.500000| |1.352959|1.478910|1.631606|1.627001|1.464028|1.347974|1.432953|1.540207|1.734318|1.794290|2.785682|2.329712|4.070635|3.686070|3.298663|3.634604|6.261652|6.719460|12.430704|8.815571|17.820382|54.837780|5.493737|7.803290|3.860720|6.396082|2.870727|2.499123|2.128740|2.029819|2.215119|2.634555|6.454599|0.035227|0.040706|0.049095|0.035020|0.036910|0.041491|0.051309|0.056987|0.073415|0.086703|0.101939|0.101833|0.086657|0.116809|0.500000| |1.234973|1.309283|1.438849|1.493310|1.386590|1.265558|1.409761|1.545568|1.697750|1.664661|2.453206|2.066435|3.927144|2.959982|2.562145|2.928901|5.012384|3.692465|5.422840|4.767512|4.299892|38.203305|8.982337|9.477746|17.567617|16.499181|7.055273|6.705378|4.560613|3.732369|3.789148|4.771256|9.460368|0.032153|0.035294|0.041865|0.033441|0.036808|0.043024|0.051379|0.047931|0.055790|0.073817|0.069420|0.075089|0.080789|0.119603|0.096703|0.500000| |1.269651|1.352011|1.484201|1.528445|1.413528|1.294136|1.426053|1.553535|1.709187|1.694072|2.505279|2.121764|4.043582|3.046912|2.673243|2.916570|4.993651|3.686025|5.419619|4.762482|4.305483|38.347889|8.981049|9.438257|17.565793|16.503506|7.070062|6.718099|4.568502|3.738768|3.795816|4.780241|9.474209|0.033076|0.036582|0.043378|0.034104|0.037170|0.042926|0.051275|0.048812|0.057371|0.079343|0.073194|0.073088|0.079227|0.119051|0.096837|0.300364|0.500000| |1.140351|1.197590|1.301175|1.349808|1.270343|1.169905|1.296445|1.408581|1.518644|1.482777|2.141990|1.772456|3.389679|2.480509|2.082801|2.267053|3.632124|2.625352|4.044057|3.122590|2.943489|25.478161|4.681374|5.419159|7.394504|12.457356|8.912097|17.756857|8.926465|5.651096|4.952602|5.660560|9.595695|0.029872|0.032321|0.037522|0.031142|0.034177|0.039431|0.045422|0.041711|0.047059|0.061101|0.056353|0.058178|0.063464|0.084251|0.070469|0.223129|0.223278|0.500000| 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