Version2.4 2021-05-26T21:14:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 13-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](C(=O)Nc1ccccc1Cl)Sc2nc(c(nn2)c3cccc(c3NC(=O)C)C)[O-] C44803266 RHF 6-31G(d) (6D,7F) CC[C@@H](C(=O)Nc1ccccc1Cl)Sc2nc(c(nn2)c3cccc(c3NC(=O)C)C)[O-] C01[X(C22H21Cl1N5O3S1)] 153 C1 530 CC[C@@H](C(=O)Nc1ccccc1Cl)Sc1nnc(c(n1)[O-])c1cccc(c1NC(=O)C)C CC[C@@H](C(=O)Nc1ccccc1Cl)Sc1nnc(c(n1)[O-])c1cccc(c1NC(=O)C)C CC[C@H](Sc1nnc(c([O-])n1)c2cccc(C)c2NC(C)=O)C(=O)Nc3ccccc3Cl InChIKey=GTGXWVZEEQYPGV-KRWDZBQOSA-M InChI=1S/C22H22ClN5O3S/c1-4-17(20(30)25-16-11-6-5-10-15(16)23)32-22-26-21(31)19(27-28-22)14-9-7-8-12(2)18(14)24-13(3)29/h5-11,17H,4H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31)/p-1/t17-/m0/s1 InChI=1/C22H22ClN5O3S/c1-4-17(20(30)25-16-11-6-5-10-15(16)23)32-22-26-21(31)19(27-28-22)14-9-7-8-12(2)18(14)24-13(3)29/h5-11,17H,4H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31)/p-1/t17-/m0/s1/fC22H21ClN5O3S/h24-25H/q-1 CC[C@@H](C(=O)Nc1ccccc1Cl)Sc2nc(c(nn2)c3cccc(c3NC(=O)C)C)[O-] C01[X(C22H21Cl1N5O3S1)] 153 C01 530 CC[C@@H](C(=O)Nc1ccccc1Cl)Sc1nnc(c(n1)[O-])c1cccc(c1NC(=O)C)C CC[C@@H](C(=O)N[C]1[CH][CH][CH][CH][C]1Cl)S[C]1[N][N]=C([C]([N]1)=O)[C]1[CH][CH][CH][C]([C]1NC(=O)C)C CC[C@H](S[C]1[N]N=C([C]2[CH][CH][CH][C](C)[C]2NC(C)=O)C(=O)[N]1)C(=O)N[C]3[CH][CH][CH][CH][C]3Cl InChIKey=FANQUQXLOGFVOV-KRWDZBQOSA-N InChI=1S/C22H21ClN5O3S/c1-4-17(20(30)25-16-11-6-5-10-15(16)23)32-22-26-21(31)19(27-28-22)14-9-7-8-12(2)18(14)24-13(3)29/h5-11,17H,4H2,1-3H3,(H,24,29)(H,25,30)/t17-/m0/s1 InChI=1/C22H21ClN5O3S/c1-4-17(20(30)25-16-11-6-5-10-15(16)23)32-22-26-21(31)19(27-28-22)14-9-7-8-12(2)18(14)24-13(3)29/h5-11,17H,4H2,1-3H3,(H,24,29)(H,25,30)/t17-/m0/s1/f/h24-25H 3551.6345772092 -2199.2332334 1-A 16745.7784 123 407 530 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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 1 6 8 7 6 6 6 6 6 6 17 16 6 7 6 6 7 7 6 6 6 6 6 6 7 6 8 6 6 8 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 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 31.97207 12.00000 14.00307 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 15.99491 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 11243.3451 20700.6833 28619.5387 0.99972 -0.02372 0.00044 0.02370 0.99926 0.03017 -0.00116 -0.03015 0.99954 1 0.00770 0.00418 0.00303 0.16052 0.08718 0.06306 14.50 26.27 42.04 53.79 56.25 67.63 86.67 105.58 114.09 120.54 132.50 134.06 156.53 165.68 186.95 209.07 228.69 243.46 259.42 279.13 288.04 317.22 335.45 361.83 375.76 394.24 422.17 444.49 472.06 500.09 520.69 536.83 559.31 597.23 618.99 662.44 718.02 722.90 734.06 769.54 781.39 818.58 840.73 856.15 861.70 909.78 921.88 925.05 955.40 976.93 983.22 1019.66 1070.32 1082.27 1096.40 1124.19 1133.28 1145.17 1178.00 1198.02 1212.18 1244.04 1262.90 1279.53 1312.43 1321.48 1348.70 1359.03 1405.16 1446.21 1465.56 1519.39 1531.57 1553.01 1567.89 1569.84 1593.33 1594.03 1610.85 1619.69 1639.96 1673.36 1677.16 1680.25 1690.69 1717.64 1738.01 1740.52 1744.51 1757.45 1794.25 1795.71 1885.17 1887.65 1894.56 1903.80 1938.21 1957.20 1985.53 1988.61 2030.13 2045.97 2059.98 2070.25 2127.60 2224.37 2228.02 2237.32 2250.90 2257.53 2312.04 2318.78 2325.78 2330.52 2339.47 2344.92 2349.27 2352.74 2364.05 2380.46 2381.58 2382.49 2442.95 2504.51 2538.35 2568.55 2582.29 2588.78 2599.06 2721.56 2806.04 2848.28 4600.43 4619.23 4632.55 4640.11 4669.25 4694.85 4700.31 4727.46 4735.37 4744.30 4748.34 4796.22 4805.04 4832.98 4838.63 4859.84 4887.49 4910.39 4937.88 5303.73 5544.12 0.435377 0.464156 0.465100 0.371540 -2198.797856 -2198.769077 -2198.768133 -2198.861693 3.138018D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CC[C@@H](C(=O)Nc1ccccc1Cl)Sc2nc(c(nn2)c3cccc(c3NC(=O)C)C)[O-] C44803266 RHF 6-31G(d) (6D,10F) C1 470.105364 |X|Y|Z| 73.049166 101.728407 32.571200 62.320427 22 6 7 16 17 4 1 |36.858105| |12.470459|36.858105| |7.442026|12.413881|36.858105| |7.050538|8.825096|17.630692|0.500000| |4.909299|7.571636|12.498520|0.247562|36.858105| |4.425928|6.835166|7.962861|0.166226|15.853412|73.516695| |3.901915|5.155294|7.886995|0.210129|14.024742|14.976502|53.358707| |3.072625|3.873572|5.062091|0.135657|7.793522|11.963669|18.487164|36.858105| |2.759313|3.468870|4.260615|0.108481|6.294065|11.488570|10.621401|13.669941|36.858105| |2.310821|2.794646|3.264514|0.085453|4.357920|8.096849|7.001954|7.893229|13.801491|36.858105| |2.135124|2.517389|2.917085|0.079158|3.726849|6.657795|6.172409|6.806940|7.933898|13.739764|36.858105| |2.266423|2.654797|3.133013|0.087862|3.970084|6.737865|7.006325|7.866583|6.889862|7.970098|13.798208|36.858105| |2.689511|3.219569|3.989637|0.113787|5.289631|8.384029|10.690961|13.694245|7.986722|6.918139|7.956077|13.746724|36.858105| |2.771133|3.174522|3.894313|0.120521|4.592332|6.965182|8.643890|6.988918|4.756749|4.236167|4.781498|7.075888|10.923298|448.794386| |5.711812|6.887607|10.397849|0.222660|6.904539|9.655892|7.704620|4.134931|3.765807|2.969506|2.623872|2.734941|3.321921|25.452905|388.023441| |4.332357|4.634705|6.661233|0.194222|5.212166|7.217466|7.184045|3.987444|3.481611|2.830564|2.596138|2.781935|3.392298|27.331697|75.580876|36.858105| |3.697719|3.743943|4.743228|0.134799|3.904769|5.797982|5.329580|3.195911|2.910777|2.455684|2.267969|2.391698|2.804950|22.582599|52.380551|14.627591|53.358707| |3.056776|3.046717|3.735432|0.110173|3.239944|4.891569|4.619827|2.889444|2.621972|2.274393|2.150152|2.287335|2.639803|21.780087|34.992786|8.400076|19.098642|36.858105| |2.930462|2.960446|3.708292|0.114842|3.316179|4.919071|4.999178|3.146808|2.756064|2.401503|2.324121|2.540942|2.969544|25.522495|31.002878|7.391627|10.822113|12.817114|36.858105| |3.234211|3.366629|4.451660|0.144485|4.019372|5.728262|6.382428|3.865794|3.222763|2.743919|2.666923|2.993774|3.646484|32.278978|34.641477|8.470402|9.487200|7.873997|14.877889|53.358707| |3.986012|4.342654|6.422978|0.212894|5.479797|7.295857|8.607640|4.651581|3.785460|3.066738|2.886706|3.214317|4.073074|34.496375|50.731114|14.527399|10.960023|6.894730|8.322463|19.250512|53.358707| |2.434083|2.429530|2.907614|0.089286|2.680969|4.098883|4.044769|2.669431|2.371179|2.134017|2.111222|2.311024|2.617874|22.902326|23.093094|4.675691|6.873183|7.384905|12.716825|10.842350|7.097086|36.858105| |2.306372|2.238136|2.585788|0.078963|2.346467|3.647750|3.434230|2.271899|2.045625|1.856938|1.836242|1.992396|2.228733|19.522974|20.475714|3.907866|5.962119|6.175797|7.671577|7.425854|5.577754|13.684681|36.858105| |1.994499|1.937908|2.194790|0.066412|2.030471|3.207802|2.970830|2.011143|1.828365|1.688853|1.688231|1.827198|2.005504|17.599558|16.966704|3.057245|4.541225|4.314977|5.063414|5.541202|4.382062|7.908737|13.822634|36.858105| |1.834339|1.812888|2.060205|0.062043|1.952768|3.100654|2.901946|2.006470|1.828367|1.710741|1.730588|1.877954|2.034148|17.856468|15.678085|2.780921|4.014991|3.691530|4.454458|5.155537|4.079888|6.854000|7.970943|13.762961|36.858105| |1.887368|1.901085|2.200547|0.066288|2.122965|3.349621|3.226391|2.254780|2.042543|1.914517|1.949428|2.130164|2.306917|20.222653|16.681317|3.002587|4.238394|3.884794|4.980255|5.920308|4.540738|7.826396|6.835778|7.894683|13.746701|36.858105| |2.155027|2.191604|2.608404|0.079257|2.503674|3.874278|3.866859|2.653163|2.366329|2.174958|2.192915|2.413544|2.678614|23.456254|20.061436|3.817663|5.343795|5.101322|7.488832|8.543097|5.967969|13.639688|7.942978|6.883212|7.967420|13.624639|36.858105| |2.162805|2.263131|2.746159|0.082626|2.735325|4.217477|4.380628|3.088007|2.739601|2.527994|2.570084|2.850089|3.156652|27.081594|20.857754|3.916119|5.216060|4.632051|6.551427|8.782579|6.363277|7.831436|5.151548|4.546954|5.158045|7.818285|13.390570|53.358707| |2.121408|2.243358|2.715890|0.082458|2.779920|4.293849|4.581029|3.335277|2.889857|2.707535|2.849401|3.273816|3.601820|32.208562|19.586926|3.511370|4.459554|3.708075|5.013048|7.615045|5.910726|5.502812|4.064635|3.738963|4.257413|5.980029|7.752080|18.953801|36.858105| |2.012952|2.099602|2.487092|0.076232|2.522981|3.935088|4.082601|2.972574|2.573105|2.439712|2.607730|3.026401|3.284704|30.913077|17.524099|3.060624|3.905441|3.227151|4.262884|6.386445|5.079315|4.884238|3.877187|3.738808|4.376523|5.985599|6.680093|11.435301|15.905995|73.516695| |2.147273|2.340014|2.869143|0.085307|3.089761|4.792021|5.314177|4.120624|3.555245|3.375437|3.627948|4.240795|4.596476|38.244617|20.335239|3.497225|4.296791|3.372425|4.252604|6.775913|5.886259|4.172451|3.227786|2.942019|3.214644|4.128712|5.077781|10.752703|12.586729|14.226461|36.858105| |1.687834|1.718681|1.972047|0.058746|1.947536|3.114787|2.975844|2.140084|1.961346|1.878092|1.941389|2.113911|2.230501|19.358038|14.707404|2.546511|3.527421|3.073893|3.746744|4.750359|3.845199|4.978389|4.434842|5.027337|7.600637|12.614222|7.494225|8.957282|5.858287|11.006365|4.171551|36.858105| |2.662816|2.615872|3.065387|0.088828|2.710433|4.215921|3.816967|2.462020|2.284615|2.024067|1.921569|2.021170|2.278602|18.701365|27.946492|5.603798|11.456452|15.727927|8.067969|7.387609|6.525987|6.615731|6.410354|4.593684|3.813717|3.841281|4.733658|5.603600|3.275357|5.167894|2.950373|3.033459|73.516695| |17.531809|8.821164|5.451343|0.142350|4.089083|6.960639|4.502967|2.716880|2.493067|2.128215|1.972456|2.074192|2.411811|19.825059|31.678664|3.493992|4.216992|2.628066|2.517593|3.718358|4.421791|2.145451|2.057646|1.808022|1.670026|1.708249|1.922013|2.621026|1.896277|3.223271|1.921332|1.541776|4.170285|0.500000| |17.530060|8.780221|6.754193|0.209092|4.611533|7.159276|5.284392|3.056982|2.675136|2.258909|2.126846|2.299669|2.748451|23.671645|35.714228|4.271232|4.925232|3.086489|3.053955|4.654526|5.633841|2.556055|2.430674|2.101000|1.926855|1.976972|2.256244|3.057449|2.221931|3.790097|2.221658|1.759437|4.752431|0.301601|0.500000| |17.588614|8.755115|6.705889|0.175757|4.436830|7.048749|4.949841|2.885228|2.624979|2.207664|2.033425|2.143503|2.522493|20.719888|45.660884|4.800481|5.776620|3.406730|3.139224|4.585192|5.634080|2.573532|2.460911|2.104068|1.910746|1.952546|2.237411|3.020429|2.135738|3.579483|2.138915|1.728938|5.287070|0.301370|0.301685|0.500000| |8.869815|17.553455|8.932957|0.206077|7.316397|12.767900|6.935233|3.965495|3.520930|2.865299|2.607122|2.767725|3.354730|26.699812|36.570704|3.864522|4.315715|2.679961|2.674002|4.170927|5.209889|2.246598|2.070820|1.817951|1.718265|1.806282|2.062748|2.918849|2.165486|3.640301|2.278218|1.651172|4.135895|0.213843|0.211596|0.172946|0.500000| |8.817155|17.570361|8.839613|0.173946|6.725149|12.324078|6.251673|3.625644|3.423904|2.773405|2.448726|2.515132|2.976700|22.719234|47.212757|4.226749|4.832582|2.871388|2.723755|4.113154|5.199884|2.253679|2.084364|1.816170|1.704043|1.785208|2.045362|2.883940|2.084833|3.451693|2.189983|1.624379|4.458221|0.212888|0.172638|0.208698|0.305565|0.500000| |3.920988|4.861088|7.708208|0.237437|9.442516|10.858778|25.771213|9.152874|5.923268|4.327992|4.009172|4.671777|6.926025|53.327084|42.575049|6.459416|6.170212|3.967166|4.484793|8.411909|12.255047|3.503243|2.899653|2.462791|2.395018|2.686841|3.307304|5.125750|3.921790|6.119881|4.459318|2.433624|5.645753|0.090695|0.111523|0.103837|0.128674|0.117470|0.500000| |2.912871|3.741249|4.558830|0.110339|6.796895|13.450560|9.774543|8.966630|17.787761|8.925832|5.645883|4.966276|5.682110|31.537851|29.725926|3.637169|4.156710|2.682530|2.733350|4.271194|5.125668|2.322301|2.019809|1.795617|1.777866|1.967173|2.279185|3.532787|2.660652|4.207812|3.169619|1.872373|4.165029|0.073150|0.076558|0.077612|0.103204|0.106336|0.152891|0.500000| |2.144999|2.570391|2.923487|0.075674|3.769221|7.222289|5.680410|5.633570|8.961366|17.715360|8.903771|5.657699|4.975283|27.444613|19.475241|2.576037|3.106361|2.113594|2.192764|3.335688|3.698227|1.962842|1.725693|1.577948|1.597146|1.775250|1.996783|3.124908|2.418494|3.890218|2.949264|1.748368|3.388543|0.055472|0.057699|0.057322|0.072776|0.072287|0.099913|0.215747|0.500000| |1.908820|2.212182|2.506498|0.068215|3.088435|5.573378|4.914568|4.917596|5.639894|8.884060|17.717011|8.939629|5.655018|31.708755|16.310590|2.278271|2.761530|1.943320|2.090400|3.205487|3.405100|1.931749|1.696583|1.577268|1.626456|1.825877|2.022007|3.202750|2.605665|4.294316|3.263290|1.842274|3.128602|0.049472|0.052838|0.050705|0.063602|0.060164|0.091094|0.124014|0.213804|0.500000| |2.085714|2.387078|2.764052|0.078862|3.346422|5.665562|5.697534|5.629034|4.963024|5.650812|8.899614|17.743699|8.955943|54.630319|17.294620|2.514755|2.987388|2.134261|2.393307|3.800720|3.961237|2.227784|1.933873|1.795889|1.863467|2.115154|2.359095|3.774454|3.262494|5.518839|4.168334|2.129698|3.383578|0.053381|0.059387|0.054861|0.069287|0.062553|0.110225|0.107789|0.124041|0.214427|0.500000| |2.467229|2.345156|2.678735|0.081671|2.371480|3.689527|3.394937|2.212579|1.999528|1.801853|1.764893|1.903877|2.140042|18.629496|21.596867|4.105609|6.518179|6.755009|7.186595|7.007819|5.583659|8.950035|17.768604|8.941674|5.662948|4.937473|5.657633|5.690951|3.437757|5.824098|2.864987|3.550046|13.057782|0.061013|0.072180|0.074371|0.059626|0.060665|0.079171|0.055415|0.046680|0.045225|0.051033|0.500000| |1.900450|1.824726|2.030174|0.061105|1.868943|2.978884|2.696486|1.827052|1.672583|1.550122|1.546991|1.665160|1.818078|15.902708|15.645817|2.738348|4.085596|3.750601|4.128791|4.658958|3.846679|5.632146|8.938450|17.702290|8.911396|5.627744|4.956118|4.924173|3.096907|5.565846|2.525599|4.103067|7.263768|0.048276|0.055587|0.055834|0.047616|0.047667|0.061371|0.045831|0.040445|0.040322|0.045534|0.215318|0.500000| |1.670081|1.648220|1.848617|0.055311|1.763551|2.829301|2.605179|1.819997|1.671963|1.579920|1.605338|1.733943|1.855376|16.231862|13.942465|2.403387|3.450360|3.070616|3.558635|4.259503|3.494819|4.940259|5.662926|8.927078|17.692453|8.951144|5.657932|5.685325|3.643603|6.825876|2.844515|7.094258|5.684084|0.042614|0.048649|0.048134|0.043658|0.043220|0.058967|0.045142|0.041184|0.042245|0.048116|0.124450|0.215228|0.500000| |2.287637|2.425726|2.998729|0.088977|3.003075|4.595780|4.839400|3.383095|3.023405|2.745125|2.731279|2.986633|3.347490|27.559646|23.482429|4.528160|6.023778|5.313162|7.346760|9.861147|7.298706|7.356366|4.835150|4.085000|4.357147|5.911311|9.358116|26.037858|9.572796|10.987652|7.785071|5.055902|8.122347|0.056219|0.065232|0.065586|0.063206|0.063465|0.116378|0.080308|0.069235|0.068728|0.078856|0.113979|0.092493|0.099865|0.500000| |2.010054|2.194726|2.661790|0.077274|2.880597|4.554849|4.830465|3.808747|3.475720|3.376786|3.571682|3.943103|4.087616|31.570095|19.405727|3.281109|4.138251|3.247537|3.913476|5.892687|5.254320|3.857967|3.032519|2.791020|3.065319|3.920368|4.692589|9.825554|8.837242|10.822691|17.551958|4.080734|5.160525|0.050280|0.057035|0.056010|0.059071|0.057950|0.109121|0.087281|0.083755|0.090896|0.106273|0.075106|0.066973|0.076123|0.213129|0.500000| |2.033310|2.216545|2.666880|0.079326|2.910325|4.586681|4.983326|4.007792|3.451635|3.389504|3.831180|4.651849|4.795934|41.243487|18.321052|3.031976|3.717212|2.871566|3.524911|5.585025|5.031007|3.502965|2.832927|2.642368|2.897544|3.615492|4.173485|7.828429|8.950543|13.478438|17.640200|3.783937|4.529932|0.050980|0.058700|0.055637|0.060910|0.057550|0.112661|0.083804|0.081730|0.097156|0.134456|0.070606|0.064068|0.072864|0.151367|0.298669|0.500000| |2.421915|2.689806|3.413453|0.101928|3.747463|5.646401|6.809723|5.220881|4.270363|3.862060|4.047379|4.832854|5.691385|46.095199|23.907226|4.160514|4.882078|3.711163|4.696292|8.088790|7.361824|4.244294|3.253319|2.871942|3.023031|3.748143|4.771975|9.423659|8.923659|11.176817|17.572134|3.587052|5.576546|0.059457|0.069478|0.066752|0.072435|0.069397|0.165237|0.104404|0.091320|0.097126|0.125215|0.081927|0.068863|0.073742|0.212144|0.301045|0.300079|0.500000| |1.683717|1.719470|1.971296|0.059100|1.961832|3.137053|3.023428|2.192574|1.990398|1.916488|2.009982|2.218750|2.331097|20.655783|14.383809|2.464235|3.337135|2.842047|3.502391|4.643625|3.790206|4.456558|3.946775|4.357693|6.084875|8.846521|6.410350|8.356653|6.373688|13.778943|4.433102|17.601682|4.878061|0.042769|0.049048|0.047479|0.046268|0.044913|0.068639|0.052237|0.049246|0.053070|0.062945|0.089856|0.101402|0.161659|0.130120|0.116050|0.116248|0.103542|0.500000| |1.669220|1.718474|1.981931|0.058423|1.981871|3.180543|3.045031|2.217224|2.054231|1.979769|2.043640|2.204098|2.303398|19.500578|14.904946|2.568713|3.557434|3.073094|3.681684|4.694839|3.857558|4.648090|3.986050|4.259180|5.769476|8.855082|6.898479|9.685859|6.142934|10.450190|4.572567|17.561739|5.384257|0.042351|0.047937|0.047506|0.045815|0.045402|0.068803|0.054439|0.051353|0.054005|0.061408|0.090887|0.098355|0.148062|0.155734|0.131266|0.112719|0.106411|0.302847|0.500000| 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