Version2.2 2021-02-28T03:10:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1S(=O)(=O)Nc2cccc(c2)[C@H]3C=c4cc(ccc4=[NH+]3)F)F C63737675 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1S(=O)(=O)Nc2cccc(c2)[C@H]3C=c4cc(ccc4=[NH+]3)F)F C01[X(C21H17F2N2O2S1)] 129 C1 458 Fc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)[C@@H]1[NH+]=c2c(=C1)cc(cc2)F)C Fc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)[C@@H]1[NH+]=c2c(=C1)cc(cc2)F)C Cc1ccc(F)cc1[S](=O)(=O)Nc2cccc(c2)[C@H]3C=C4C=C(F)C=CC4=[NH+]3 InChIKey=YOTZARKUUWWAHB-HXUWFJFHSA-O InChI=1S/C21H16F2N2O2S/c1-13-5-6-17(23)12-21(13)28(26,27)25-18-4-2-3-14(10-18)20-11-15-9-16(22)7-8-19(15)24-20/h2-12,20,25H,1H3/p+1/t20-/m1/s1 InChI=1/C21H16F2N2O2S/c1-13-5-6-17(23)12-21(13)28(26,27)25-18-4-2-3-14(10-18)20-11-15-9-16(22)7-8-19(15)24-20/h2-12,20,25H,1H3/p+1/t20-/m1/s1/fC21H17F2N2O2S/h24H/q+1 Cc1ccc(cc1S(=O)(=O)Nc2cccc(c2)[C@H]3C=c4cc(ccc4=[NH+]3)F)F C01[X(C21H17F2N2O2S1)] 129 C01 458 Fc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)[C@@H]1[NH+]=c2c(=C1)cc(cc2)F)C F[C]1[CH]=[CH][C]2[C](=C[C@@H]([NH]2)[C]2[CH][CH][CH][C]([CH]2)NS(=O)(=O)[C]2[CH][C]([CH][CH][C]2C)F)C=1 C[C]1[CH][CH][C](F)[CH][C]1[S](=O)(=O)N[C]2[CH][CH][CH][C]([CH]2)[C@@H]3N[C]4C=CC(=CC4=C3)F InChIKey=RCRXSDYOHJWSLF-HXUWFJFHSA-N InChI=1S/C21H17F2N2O2S/c1-13-5-6-17(23)12-21(13)28(26,27)25-18-4-2-3-14(10-18)20-11-15-9-16(22)7-8-19(15)24-20/h2-12,20,24-25H,1H3/t20-/m1/s1 InChI=1/C21H17F2N2O2S/c1-13-5-6-17(23)12-21(13)28(26,27)25-18-4-2-3-14(10-18)20-11-15-9-16(22)7-8-19(15)24-20/h2-12,20,24-25H,1H3/t20-/m1/s1 2650.2794531317 -1659.8333571 1-A 16325.0902 103 355 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.29489 -26.45375 -26.38644 -20.64029 -20.63586 -15.79609 -15.69556 -11.50655 -11.48583 -11.45877 -11.44953 -11.44018 -11.42727 -11.41404 -11.40728 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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 4701.4630 27699.1979 29369.5167 0.99997 -0.00426 0.00568 0.00437 0.99982 -0.01850 -0.00560 0.01852 0.99981 1 0.01842 0.00313 0.00295 0.38387 0.06515 0.06145 12.55 20.42 32.71 45.92 64.68 106.06 131.63 160.09 200.43 227.26 234.82 286.69 292.14 315.53 377.25 404.53 422.53 453.43 469.91 479.84 527.74 541.29 547.01 583.36 584.77 599.66 685.15 698.57 720.51 724.04 730.46 734.43 769.41 782.38 831.18 858.05 894.05 925.62 946.04 954.84 966.99 1006.87 1063.24 1098.41 1108.53 1120.25 1128.56 1157.43 1167.94 1210.24 1255.53 1289.76 1323.61 1338.63 1360.11 1365.60 1396.32 1416.60 1456.65 1474.38 1474.57 1500.68 1506.31 1538.99 1556.61 1572.64 1575.34 1597.40 1629.02 1629.45 1667.15 1689.99 1691.90 1725.29 1750.88 1763.08 1799.95 1801.31 1839.33 1858.05 1867.61 1890.61 1897.31 1914.03 1971.75 1985.92 1992.23 1998.30 2050.19 2050.88 2065.87 2092.02 2094.14 2113.42 2216.27 2242.96 2260.67 2264.53 2284.85 2314.65 2346.99 2366.64 2394.82 2399.58 2401.79 2524.85 2556.76 2575.94 2597.40 2605.73 2616.17 2710.46 4638.97 4652.65 4745.92 4771.88 4841.78 4870.66 4882.31 4884.14 4896.78 4902.90 4906.20 4917.92 4922.92 4939.89 4951.61 5448.18 5531.00 0.368334 0.390407 0.391352 0.312853 -1659.465023 -1659.442950 -1659.442005 -1659.520504 2.632869D-04 MUNgauss RevisionA2.1 retrievium 28-Feb-2021 DUDE Cc1ccc(cc1S(=O)(=O)Nc2cccc(c2)[C@H]3C=c4cc(ccc4=[NH+]3)F)F C63737675 RHF 6-31G(d) (6D,10F) C1 399.097881 |X|Y|Z| 30.807732 42.219083 116.590494 53.326599 23 6 7 16 20 2 1 |36.858105| |12.592587|36.858105| |7.604010|13.702210|36.858105| |5.012553|7.831819|13.754880|36.858105| |4.425020|6.819853|8.020130|13.861555|36.858105| |4.947209|7.805687|6.903294|7.943344|13.852445|36.858105| |7.394098|13.602554|8.029326|6.906381|8.015679|13.728511|36.858105| |5.948245|6.847378|4.715957|4.205327|4.790286|7.090138|10.737941|388.023441| |4.161179|4.888398|3.842266|3.739485|4.555683|6.777453|7.348903|94.577919|73.516695| |6.282876|6.026408|4.238848|3.638456|3.877173|5.081305|7.211805|94.933217|13.664097|73.516695| |5.592902|5.689842|4.143056|3.642118|3.943319|5.189454|7.014590|81.544760|13.458234|13.863875|53.358707| |4.146918|4.438437|3.567178|3.328719|3.699227|4.706938|5.436256|50.485257|11.645195|9.043297|18.179134|36.858105| |3.935197|4.291390|3.650341|3.454710|3.756420|4.473437|4.912061|37.127558|8.555637|7.083998|10.703820|13.792940|36.858105| |3.072692|3.344514|3.009569|2.965333|3.245213|3.688702|3.768045|27.965607|6.974246|5.600817|7.007207|7.933192|13.700727|36.858105| |2.666863|2.878492|2.590871|2.584139|2.876067|3.298925|3.304855|25.861085|6.882285|5.265215|6.171462|6.864028|7.936524|13.811946|36.858105| |2.729550|2.920806|2.559345|2.528663|2.848764|3.388632|3.451169|29.360156|8.226007|5.942098|6.981572|7.924713|6.870507|7.935152|13.666208|36.858105| |3.277024|3.483815|2.915854|2.808298|3.170601|3.956908|4.254562|40.441595|11.209646|7.795584|10.578156|13.695345|7.942878|6.878338|7.930705|13.785098|36.858105| |2.298719|2.438182|2.174547|2.171179|2.441351|2.845268|2.843478|24.053244|6.966259|5.117780|5.243281|5.034893|4.441148|5.010781|7.500348|12.549160|7.632000|36.858105| |2.307966|2.416012|2.130182|2.106188|2.359328|2.776348|2.821783|24.826083|7.274724|5.409275|5.315059|4.821671|4.009495|4.200474|5.587361|8.910155|7.432973|17.519395|0.500000| |2.008429|2.096161|1.902609|1.896652|2.088726|2.360148|2.365862|19.324448|5.348792|4.257042|4.225713|3.884721|3.674516|4.304560|6.173856|7.399462|5.116408|12.715968|0.251649|36.858105| |1.814755|1.912756|1.765367|1.785400|1.972926|2.193361|2.151754|17.097691|4.776821|3.784155|3.602098|3.212084|3.116107|3.658567|4.967273|5.399880|4.002939|8.154870|0.177427|14.191632|36.858105| |1.604821|1.680460|1.570668|1.590897|1.737243|1.895335|1.858051|14.474415|3.969201|3.261125|3.020244|2.613683|2.588750|3.009379|3.806679|3.892366|3.092549|5.054269|0.121677|7.443836|13.168415|36.858105| |1.501637|1.584016|1.495524|1.530033|1.675643|1.809616|1.750287|13.430964|3.704896|3.031647|2.740393|2.333280|2.321533|2.667251|3.263142|3.299041|2.705239|4.115893|0.101444|5.189217|8.054496|14.320080|36.858105| |1.537124|1.642735|1.556356|1.610478|1.786219|1.929410|1.834882|13.994642|3.934295|3.131506|2.795468|2.372783|2.347174|2.673525|3.252883|3.325164|2.753121|4.138147|0.101984|4.660514|6.863937|7.785013|13.122085|36.858105| |1.698345|1.834534|1.725744|1.793380|2.020225|2.213749|2.085437|16.052588|4.625726|3.534242|3.181383|2.735940|2.667488|3.034129|3.784656|3.993505|3.251741|5.160120|0.124033|5.296142|7.601916|6.550484|7.751620|14.144270|36.858105| |1.877653|2.018099|1.867324|1.916546|2.160232|2.416574|2.314141|18.298935|5.298891|3.982001|3.727494|3.314811|3.176563|3.671813|4.925637|5.508665|4.158675|8.312812|0.180067|8.472887|13.096506|7.583984|6.871948|8.071588|13.349171|36.858105| |2.134694|2.315387|2.106653|2.155897|2.467733|2.840954|2.722190|22.149723|6.649146|4.695369|4.512145|4.129726|3.792681|4.292652|5.959546|7.646649|5.559832|13.010538|0.255314|8.331442|8.441256|5.284387|4.696485|5.273799|7.717230|14.625744|53.358707| |2.222678|2.454550|2.234056|2.314226|2.704337|3.150906|2.946113|23.878382|7.491057|4.976112|4.662229|4.183826|3.788265|4.134042|5.364327|6.737169|5.482507|8.760022|0.205691|5.853580|5.907760|4.221183|3.970565|4.645094|6.796559|9.291386|25.952252|0.500000| |1.365349|1.432789|1.362585|1.393395|1.512187|1.615115|1.565376|11.890965|3.239184|2.714435|2.415661|2.022529|2.026796|2.301777|2.718317|2.709731|2.290581|3.224418|0.081752|3.932221|5.292460|8.242009|14.487204|8.156309|5.304560|4.667684|4.828551|0.086864|97.533100| |3.382548|4.623610|5.307191|8.155455|14.357298|8.187864|5.313775|27.047378|6.912828|5.621044|4.412829|3.184668|3.267277|2.981400|2.713072|2.663839|2.857507|2.341620|0.062363|2.021351|1.946794|1.727146|1.688609|1.822726|2.062768|2.160618|3.316726|0.074866|3.438006|97.533100| |17.584639|8.815026|5.855425|4.263024|3.943335|4.522999|6.593391|43.759265|7.525902|11.230833|9.347231|4.853438|4.578890|3.443945|2.942130|3.010837|3.679531|2.485118|0.069255|2.171287|1.933852|1.701417|1.576356|1.600701|1.767476|1.978392|3.072409|0.064556|3.214745|6.984270|0.500000| |17.612968|8.842517|5.963627|4.314922|3.961956|4.506206|6.498909|42.390682|7.434478|13.203673|7.032261|3.788840|3.450160|2.759772|2.469355|2.585246|3.121637|2.223710|0.062998|1.941187|1.756387|1.555249|1.457600|1.493639|1.649836|1.819786|2.815902|0.059976|2.985864|7.012242|0.302795|0.500000| |17.605469|8.915434|7.421833|4.821239|4.006942|4.162586|5.535911|31.720261|6.019652|8.300287|5.925844|3.477650|3.440409|2.780131|2.409611|2.421584|2.818551|2.064679|0.057249|1.835858|1.672433|1.495545|1.404846|1.433753|1.570432|1.721183|2.626620|0.055515|2.894287|7.080121|0.302192|0.301227|0.500000| |7.122513|8.952441|17.734062|8.978685|5.697907|4.969172|5.684601|27.611711|5.702486|6.539453|4.867056|3.110739|3.219004|2.706895|2.338041|2.294348|2.579322|1.970570|0.053706|1.751944|1.629290|1.463842|1.394702|1.442406|1.583778|1.706285|2.588496|0.055473|2.878747|9.625804|0.152506|0.156505|0.232083|0.500000| |4.093190|5.592993|8.864984|17.741982|8.970148|5.660781|4.971308|24.177250|5.529380|5.388728|4.137798|2.845011|2.993053|2.654763|2.333488|2.259836|2.454969|1.969836|0.052927|1.746606|1.660185|1.495405|1.447423|1.523387|1.682246|1.777403|2.682663|0.058485|2.986545|16.642152|0.098815|0.100161|0.114714|0.215143|0.500000| |4.035440|5.584311|4.973653|5.661880|8.962109|17.791379|8.873872|48.406275|14.359766|8.520252|6.761996|4.776861|4.386640|3.753400|3.501333|3.690693|4.275466|3.143626|0.085191|2.548864|2.384008|2.036405|1.952268|2.110369|2.464034|2.689985|4.386980|0.102334|3.886295|16.711002|0.106491|0.105908|0.095579|0.107901|0.124747|0.500000| |5.336071|4.890769|3.650720|3.171802|3.337420|4.186886|5.502438|61.289722|10.832136|14.031839|25.883009|9.161864|6.141343|4.401090|4.013231|4.594245|6.688521|3.617341|0.104793|2.993658|2.532072|2.143277|1.934223|1.951140|2.194668|2.568653|4.162553|0.086257|3.859398|6.300978|0.188760|0.143911|0.117318|0.090673|0.075139|0.111848|0.500000| |4.530159|4.933921|4.220063|3.867623|4.023409|4.624514|5.261356|35.874679|7.727477|7.041423|9.894103|8.972510|17.744869|8.872815|5.642399|4.952923|5.657317|3.552355|0.091225|3.055334|2.662426|2.276218|2.069912|2.092868|2.343189|2.710134|4.278943|0.088082|4.131314|7.646800|0.149297|0.105255|0.111293|0.103900|0.092479|0.118636|0.161391|0.500000| |2.860912|3.108996|2.899323|2.886219|3.091699|3.358916|3.376944|23.822833|5.867028|4.912046|5.687241|5.648874|8.907992|17.738229|8.943310|5.644006|4.956411|4.081453|0.096394|3.739900|3.316292|2.838068|2.551707|2.543935|2.821786|3.297144|4.995968|0.098351|5.036949|6.492751|0.087994|0.070851|0.073709|0.073600|0.073209|0.093256|0.101913|0.213977|0.500000| |2.332363|2.507797|2.310214|2.332049|2.577347|2.872176|2.826260|21.576935|5.768794|4.520706|4.913448|4.946567|5.648935|8.958507|17.706515|8.857288|5.635722|6.910222|0.139944|6.691829|5.747408|4.443220|3.760042|3.679718|4.202462|5.466227|8.152958|0.143312|6.954559|5.601189|0.070520|0.060348|0.059474|0.058579|0.059503|0.084740|0.091084|0.124151|0.216306|0.500000| |3.179809|3.327039|2.763723|2.650961|2.991625|3.758346|4.079293|41.924601|12.365064|8.474183|9.751579|8.946390|5.662742|4.956761|5.632983|8.897652|17.738742|7.073617|0.228683|4.772800|3.793981|2.957994|2.607399|2.666765|3.150676|3.980228|7.237928|0.148799|4.988687|6.084111|0.097775|0.086884|0.075549|0.068153|0.064486|0.114253|0.186384|0.124728|0.107616|0.123693|0.500000| |1.983602|2.034788|1.843035|1.815909|1.970638|2.214436|2.259257|18.478390|4.962200|4.142595|4.135215|3.749437|3.575512|4.135811|5.605195|6.380304|4.761558|8.430211|0.200845|17.755182|8.788465|6.375075|4.470672|3.864100|4.142553|5.775933|7.810435|0.124321|8.110674|4.253230|0.060115|0.053256|0.050592|0.047525|0.046539|0.065321|0.083182|0.083573|0.101150|0.165296|0.123653|0.500000| |1.549401|1.605498|1.500981|1.509426|1.631236|1.772266|1.755804|13.668957|3.685953|3.112597|2.881563|2.472382|2.462559|2.846260|3.514672|3.547273|2.879329|4.391480|0.108957|6.511760|8.636492|17.759023|9.058461|5.556399|4.785528|5.453648|5.811982|0.097672|16.511282|3.627513|0.045810|0.041717|0.040284|0.039100|0.039499|0.052325|0.057413|0.060675|0.075331|0.112845|0.076551|0.178351|0.500000| |1.436341|1.536565|1.467815|1.526328|1.687988|1.803500|1.706173|12.858262|3.597565|2.897098|2.538615|2.121304|2.107768|2.371503|2.797707|2.831471|2.411906|3.381975|0.085399|3.690380|4.951901|5.647324|8.826249|17.728496|9.037700|5.677483|5.704334|0.107971|17.140758|3.909719|0.041294|0.038832|0.037396|0.037915|0.040371|0.054636|0.049278|0.052922|0.063451|0.086682|0.065224|0.088275|0.124285|0.500000| |1.704235|1.860339|1.759631|1.848591|2.104409|2.298756|2.129065|16.218213|4.739246|3.559023|3.136809|2.659566|2.583534|2.882958|3.484724|3.682530|3.111730|4.512946|0.111917|4.296178|5.467011|4.785457|5.535963|8.978963|17.757989|8.715099|9.218020|0.191739|9.616901|4.903060|0.048826|0.046080|0.043748|0.044679|0.048243|0.071959|0.059687|0.063611|0.074651|0.104276|0.084471|0.096555|0.104717|0.214702|0.500000| 1657.699633 -9180.162161 3402.484876 -190.135375 -4310.113027 2650.279644 -1659.833384 2.001287 408AFFFFFFFFFFE3 44523BB85D168E15 43D68CA3B23227AD 41F1E626AF000001 37E05563B39B6780 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