Version2.1 2021-01-18T23:54:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C[NH+]2CCc3c(sc(n3)NC(=O)CSCC(=O)Nc4ccccc4F)C2 C11762917 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C[NH+]2CCc3c(sc(n3)NC(=O)CSCC(=O)Nc4ccccc4F)C2 C01[X(C23H24F1N4O2S2)] 162 C1 536 O=C(Nc1nc2c(s1)C[NH+](CC2)Cc1ccccc1)CSCC(=O)Nc1ccccc1F O=C(Nc1nc2c(s1)C[NH+](CC2)Cc1ccccc1)CSCC(=O)Nc1ccccc1F Fc1ccccc1NC(=O)CSCC(=O)Nc2sc3C[NH+](CCc3n2)Cc4ccccc4 InChIKey=TZLYSMUKYBIOAJ-UHFFFAOYSA-O InChI=1S/C23H23FN4O2S2/c24-17-8-4-5-9-18(17)25-21(29)14-31-15-22(30)27-23-26-19-10-11-28(13-20(19)32-23)12-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,25,29)(H,26,27,30)/p+1 InChI=1/C23H23FN4O2S2/c24-17-8-4-5-9-18(17)25-21(29)14-31-15-22(30)27-23-26-19-10-11-28(13-20(19)32-23)12-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,25,29)(H,26,27,30)/p+1/fC23H24FN4O2S2/h25,27-28H/q+1 c1ccc(cc1)C[NH+]2CCc3c(sc(n3)NC(=O)CSCC(=O)Nc4ccccc4F)C2 C01[X(C23H24F1N4O2S2)] 162 C01 536 O=C(Nc1nc2c(s1)C[NH+](CC2)Cc1ccccc1)CSCC(=O)Nc1ccccc1F O=C(NC1=[N][C]2=C(S1)C[NH](CC2)C[C]1[CH][CH][CH][CH][CH]1)CSCC(=O)N[C]1[CH][CH][CH][CH][C]1F F[C]1[CH][CH][CH][CH][C]1NC(=O)CSCC(=O)Nc2sc3C[NH](CCc3n2)C[C]4[CH][CH][CH][CH][CH]4 InChIKey=DXYRRROXSIRYFZ-UHFFFAOYSA-N InChI=1S/C23H24FN4O2S2/c24-17-8-4-5-9-18(17)25-21(29)14-31-15-22(30)27-23-26-19-10-11-28(13-20(19)32-23)12-16-6-2-1-3-7-16/h1-9,28H,10-15H2,(H,25,29)(H,26,27,30) InChI=1/C23H24FN4O2S2/c24-17-8-4-5-9-18(17)25-21(29)14-31-15-22(30)27-23-26-19-10-11-28(13-20(19)32-23)12-16-6-2-1-3-7-16/h1-9,28H,10-15H2,(H,25,29)(H,26,27,30)/f/h25,27H 3079.5030105484 -2146.7416871 1-A 43690.2214 123 413 536 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.10298 -92.01236 -26.36592 -20.64148 -20.59689 -15.85174 -15.72456 -15.67202 -15.66219 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0.2709 0.6184 0.1688 0.6916 0.6485 0.6491 0.2839 0.8505 0.5130 0.7007 0.7327 0.7492 0.7766 0.8550 0.8209 0.8096 0.6563 0.8328 0.4654 0.8497 0.7617 0.5415 0.5630 0.4613 0.8569 0.7374 0.7077 0.4156 0.6413 0.3927 0.2494 0.0901 0.1004 0.2375 0.2205 0.8569 0.8570 0.2104 0.3298 0.2869 0.8480 0.8107 0.5929 0.7772 0.3758 0.8125 0.7785 0.6897 0.8568 0.2545 0.2041 0.3423 0.3399 0.2666 0.2307 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 55 56 6 6 6 6 6 6 6 7 1 6 6 6 6 16 6 7 7 6 8 6 16 6 6 8 7 6 6 6 6 6 6 9 6 1 1 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 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 1.00783 1.00783 3500.9629 79121.6548 81188.7543 1.00000 0.00002 0.00004 -0.00002 1.00000 0.00275 -0.00004 -0.00275 1.00000 1 0.02474 0.00109 0.00107 0.51550 0.02281 0.02223 7.72 9.84 24.92 32.38 33.42 50.57 58.04 68.48 72.96 101.12 108.60 109.75 146.53 159.04 176.51 195.89 230.00 279.85 300.37 318.57 328.58 355.90 387.80 417.56 456.22 476.34 479.83 503.97 509.66 539.93 579.25 631.61 653.92 697.63 721.20 729.09 744.09 756.41 796.74 831.44 831.85 873.51 879.18 899.14 910.88 934.63 944.54 948.39 976.09 990.84 1013.23 1034.49 1106.47 1116.38 1135.76 1159.38 1198.58 1221.17 1236.15 1254.89 1270.95 1281.30 1299.20 1319.41 1364.50 1380.42 1394.26 1418.53 1439.24 1460.86 1484.40 1487.35 1512.31 1516.32 1521.99 1549.22 1551.21 1564.11 1569.03 1600.25 1612.75 1623.18 1633.70 1634.52 1653.94 1689.43 1713.97 1736.05 1739.58 1752.10 1759.50 1779.35 1855.86 1865.79 1867.95 1873.44 1878.81 1881.00 1893.17 1895.89 1903.54 1922.38 1923.83 1960.31 2002.13 2031.68 2054.33 2069.35 2101.62 2112.68 2138.95 2144.50 2161.83 2201.84 2245.56 2248.46 2271.96 2295.52 2316.17 2328.65 2336.44 2338.99 2341.07 2358.44 2371.19 2390.18 2390.38 2404.85 2441.06 2489.32 2508.34 2569.49 2597.38 2600.08 2604.80 2624.42 2845.83 2958.16 4616.57 4633.18 4643.91 4675.04 4677.20 4699.08 4709.03 4716.22 4731.96 4751.56 4795.58 4804.43 4833.66 4835.21 4858.04 4868.76 4880.74 4884.96 4899.95 4900.61 4982.70 5306.00 5562.29 5586.16 0.480612 0.508652 0.509596 0.412640 -2146.261075 -2146.233035 -2146.232091 -2146.329047 3.251920D-04 MUNgauss RevisionA2.0 retrievium 18-Jan-2021 DUDE c1ccc(cc1)C[NH+]2CCc3c(sc(n3)NC(=O)CSCC(=O)Nc4ccccc4F)C2 C11762917 RHF 6-31G(d) (6D,10F) C1 471.132473 |X|Y|Z| 40.597884 23.797911 203.654691 58.162833 29 6 7 16 23 4 2 |36.858105| |13.757194|36.858105| |7.939011|13.743884|36.858105| |6.857449|7.916958|13.715164|36.858105| |7.943862|6.874507|7.932287|13.682145|36.858105| |13.730023|7.931208|6.868896|7.912189|13.774045|36.858105| |4.446961|5.024478|7.565691|12.650485|7.597224|5.035708|36.858105| |3.771532|4.095315|5.492441|7.602492|5.948708|4.278259|12.568039|53.358707| |3.974813|4.085989|5.170478|7.396333|6.750090|4.749453|9.294686|25.688146|0.500000| |3.600721|4.084107|5.356793|6.098155|4.743072|3.795533|7.556123|17.192602|0.258987|36.858105| |3.044306|3.279264|3.907440|4.348952|3.826113|3.234213|4.946390|10.396142|0.204466|12.499278|36.858105| |2.603514|2.740310|3.226668|3.695807|3.367824|2.827769|4.441635|9.282669|0.183574|7.678574|12.718873|36.858105| |2.582659|2.709239|3.247854|3.865209|3.510858|2.858545|5.020909|10.657960|0.199042|6.845726|7.653803|14.236244|36.858105| |2.117830|2.182880|2.519974|2.910877|2.755217|2.331952|3.562726|6.329609|0.125739|4.224419|4.782087|7.541557|10.926284|388.023441| |2.037627|2.098730|2.375321|2.661861|2.534101|2.207451|3.089498|5.501407|0.112381|4.110413|5.324493|8.762920|7.850474|76.958567|36.858105| |2.239872|2.325416|2.643281|2.940864|2.765460|2.409321|3.370974|6.250674|0.128227|5.069086|7.659860|13.916363|8.249508|52.585478|14.946520|53.358707| |1.789031|1.829737|2.031499|2.238776|2.160845|1.923797|2.532163|4.267915|0.087775|3.189497|3.944977|5.436497|5.065805|50.351322|13.925046|10.978584|53.358707| |1.682101|1.715863|1.875375|2.030105|1.970878|1.789274|2.234591|3.688068|0.076423|2.836979|3.536396|4.427347|3.907559|33.490593|7.705984|8.754271|18.481455|36.858105| |1.745974|1.783669|1.938900|2.079265|2.015970|1.844425|2.255385|3.738963|0.077901|2.967723|3.826714|4.560004|3.780869|29.443735|6.659585|9.188671|11.402467|16.151995|73.516695| |1.489548|1.513012|1.638134|1.761825|1.722105|1.579334|1.924091|3.077174|0.063609|2.327247|2.764453|3.314908|3.088077|26.789180|5.084687|5.842385|10.703029|12.549591|14.137245|36.858105| |1.385345|1.403658|1.498510|1.588182|1.559292|1.454060|1.698637|2.670786|0.055420|2.050968|2.419135|2.737909|2.504083|20.207212|3.660265|4.637541|6.458061|6.967003|11.647532|10.514247|388.023441| |1.242429|1.255772|1.336009|1.414416|1.393470|1.303774|1.512306|2.333195|0.048239|1.761591|2.013605|2.265716|2.146333|17.555933|2.952495|3.668426|5.058485|4.637699|7.383450|7.037410|74.749530|36.858105| |1.158569|1.169157|1.233677|1.295577|1.279538|1.208542|1.370421|2.090940|0.043269|1.585790|1.796206|1.971458|1.861463|14.785435|2.439535|3.123600|3.974711|3.540170|6.008937|4.635415|49.596410|12.493282|36.858105| |1.168335|1.178907|1.238884|1.294808|1.279142|1.214029|1.360420|2.075926|0.043041|1.588483|1.808011|1.956516|1.823706|14.196541|2.365912|3.098292|3.781381|3.413931|6.065901|4.196762|47.533825|7.993601|15.950728|73.516695| |1.078956|1.087623|1.145398|1.201680|1.188593|1.124888|1.270200|1.919010|0.039634|1.444319|1.612462|1.763905|1.689295|13.433923|2.151468|2.743127|3.446523|2.931940|4.925028|3.729211|34.061425|7.928679|14.040908|14.945983|53.358707| |1.007615|1.014581|1.062823|1.109521|1.099202|1.046513|1.165394|1.745743|0.036052|1.314657|1.455241|1.570947|1.506434|11.799262|1.863969|2.407648|2.913031|2.433000|4.169352|2.939752|25.964695|5.045254|7.660482|11.605858|18.417812|36.858105| |0.992168|0.998628|1.041459|1.082061|1.072671|1.026471|1.129407|1.688301|0.034908|1.278922|1.416421|1.510926|1.437903|11.089390|1.758998|2.306920|2.710384|2.274320|3.992211|2.660099|23.948950|4.186447|6.232277|11.589271|10.422829|13.721973|36.858105| |0.927800|0.933028|0.969456|1.003990|0.996462|0.957402|1.043883|1.549029|0.032007|1.171373|1.286240|1.361840|1.301565|9.961597|1.559165|2.054645|2.367242|1.951161|3.437226|2.229223|19.239086|3.220217|4.293137|7.922450|6.952046|7.935859|13.724203|36.858105| 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|8.914131|17.734970|8.925280|5.640108|4.954219|5.642334|4.096085|4.718198|0.094679|3.592959|2.959743|2.483007|2.431729|14.174810|1.937787|2.917975|2.323553|1.615205|2.993859|1.432550|9.529812|1.201876|1.124767|2.021200|1.426237|0.980870|0.968179|0.906872|0.864293|0.872870|0.926812|2.096913|2.756186|0.214960|0.500000| |5.650334|8.930919|17.699743|8.889106|5.635459|4.948649|6.986681|7.123377|0.128893|5.488472|3.900427|3.214442|3.227242|17.819154|2.366560|3.587496|2.756655|1.870260|3.436717|1.634636|10.632321|1.333671|1.231542|2.198151|1.556754|1.061352|1.039886|0.968092|0.923133|0.937578|1.001900|2.279593|3.906218|0.124296|0.215936|0.500000| |5.651845|4.949808|5.632516|8.864860|17.672189|8.947399|7.026438|8.143701|0.201148|4.449384|3.751146|3.469663|3.729296|21.091009|2.666567|3.891447|3.089041|2.047288|3.685498|1.791024|11.423926|1.439717|1.315460|2.327927|1.664665|1.127820|1.096481|1.016946|0.972223|0.993352|1.066502|2.441900|4.609362|0.124360|0.107497|0.123709|0.500000| |8.904736|5.643305|4.951286|5.636078|8.931507|17.734718|4.106119|4.989683|0.114854|3.255889|2.900310|2.600239|2.629860|15.680464|2.095582|3.080408|2.515779|1.727698|3.159383|1.536264|10.100677|1.279167|1.188920|2.123228|1.509316|1.033594|1.014368|0.947552|0.904963|0.918089|0.978068|2.222920|2.975572|0.214842|0.124081|0.107476|0.216309|0.500000| |3.987161|4.250478|5.746180|8.867802|7.012430|4.693710|17.619934|12.407135|0.217046|5.595243|4.157758|4.027361|4.802153|25.596363|2.993138|4.288371|3.376601|2.168019|3.832804|1.888874|11.778362|1.490202|1.347410|2.365205|1.708206|1.151192|1.111435|1.028323|0.986069|1.012980|1.091440|2.515162|7.518504|0.090744|0.098068|0.146539|0.205994|0.111058|0.500000| |3.965030|4.730367|7.189700|8.815110|5.597189|4.179804|17.632612|12.371318|0.182143|7.182274|4.624342|4.154463|4.647791|24.041125|2.948526|4.362744|3.318445|2.159797|3.872110|1.869762|11.768458|1.478524|1.342210|2.368106|1.696476|1.145198|1.110052|1.027327|0.982525|1.006110|1.082794|2.485614|6.795178|0.090300|0.112500|0.218577|0.141470|0.096263|0.301623|0.500000| |3.210602|3.726720|4.893899|5.237027|4.020086|3.297087|6.810907|12.441330|0.182494|17.611791|8.781316|6.684955|6.356773|29.339351|3.937542|6.385031|4.218290|2.748126|5.055590|2.279117|14.251207|1.734663|1.561327|2.772272|1.942172|1.299581|1.262115|1.157294|1.096978|1.120651|1.214368|2.774584|7.245635|0.076497|0.093960|0.150641|0.104962|0.079218|0.145003|0.211531|0.500000| |4.283222|5.070633|6.811326|7.101082|5.287754|4.344296|7.270416|12.354199|0.218678|17.674133|8.784102|5.578609|4.998248|24.435930|3.408753|5.618225|3.755103|2.523932|4.745348|2.106135|13.494985|1.638268|1.491908|2.672261|1.854490|1.248822|1.221845|1.124187|1.062924|1.079920|1.165103|2.646271|5.618440|0.098611|0.122272|0.191411|0.128711|0.100305|0.145162|0.190903|0.300582|0.500000| |2.783722|3.040807|3.540029|3.718745|3.264744|2.863706|4.100991|7.600983|0.145984|8.917465|17.584062|8.958446|5.852308|29.573258|4.888320|9.574058|5.173992|3.548003|7.029528|2.774026|17.610298|2.040964|1.831558|3.301668|2.227614|1.479318|1.446738|1.312754|1.228307|1.247247|1.359893|3.077021|4.918778|0.068920|0.078462|0.101155|0.087507|0.071739|0.096896|0.111943|0.218942|0.204657|0.500000| 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