Version2.4 2021-05-28T20:50:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCN(CC)S(=O)(=O)c1ccc(cc1)N2C[C@@H](CC2=O)C(=O)Nc3cc(ccc3C(=O)[O-])F C13428491 RHF 6-31G(d) (6D,7F) CCN(CC)S(=O)(=O)c1ccc(cc1)N2C[C@@H](CC2=O)C(=O)Nc3cc(ccc3C(=O)[O-])F C01[X(C22H23F1N3O6S1)] 162 C1 545 CCN(S(=O)(=O)c1ccc(cc1)N1C[C@@H](CC1=O)C(=O)Nc1cc(F)ccc1C(=O)[O-])CC CCN(S(=O)(=O)c1ccc(cc1)N1C[C@@H](CC1=O)C(=O)Nc1cc(F)ccc1C(=O)[O-])CC CCN(CC)[S](=O)(=O)c1ccc(cc1)N2C[C@@H](CC2=O)C(=O)Nc3cc(F)ccc3C([O-])=O InChIKey=OXXDAQRPMVRREG-CQSZACIVSA-M InChI=1S/C22H24FN3O6S/c1-3-25(4-2)33(31,32)17-8-6-16(7-9-17)26-13-14(11-20(26)27)21(28)24-19-12-15(23)5-10-18(19)22(29)30/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,28)(H,29,30)/p-1/t14-/m1/s1 InChI=1/C22H24FN3O6S/c1-3-25(4-2)33(31,32)17-8-6-16(7-9-17)26-13-14(11-20(26)27)21(28)24-19-12-15(23)5-10-18(19)22(29)30/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,28)(H,29,30)/p-1/t14-/m1/s1/fC22H23FN3O6S/h24H/q-1 CCN(CC)S(=O)(=O)c1ccc(cc1)N2C[C@@H](CC2=O)C(=O)Nc3cc(ccc3C(=O)[O-])F C01[X(C22H23F1N3O6S1)] 162 C01 545 CCN(S(=O)(=O)c1ccc(cc1)N1C[C@@H](CC1=O)C(=O)Nc1cc(F)ccc1C(=O)[O-])CC CCN([S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)N1C[C@@H](CC1=O)C(=O)N[C]1[CH][C]([CH][CH][C]1[C]([O])=O)F)CC CCN(CC)[S]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)N2C[C@@H](CC2=O)C(=O)N[C]3[CH][C](F)[CH][CH][C]3C([O])=O InChIKey=RXNAMCRIQMAZNM-CQSZACIVSA-N InChI=1S/C22H23FN3O6S/c1-3-25(4-2)33(31,32)17-8-6-16(7-9-17)26-13-14(11-20(26)27)21(28)24-19-12-15(23)5-10-18(19)22(29)30/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,28)/t14-/m1/s1 InChI=1/C22H23FN3O6S/c1-3-25(4-2)33(31,32)17-8-6-16(7-9-17)26-13-14(11-20(26)27)21(28)24-19-12-15(23)5-10-18(19)22(29)30/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,24,28)/t14-/m1/s1/f/h24H 3582.4143654847 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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 1.00783 11100.6854 29708.0388 34479.5506 0.99971 0.02254 0.00846 -0.02264 0.99967 0.01247 -0.00818 -0.01266 0.99989 1 0.00780 0.00292 0.00251 0.16258 0.06075 0.05234 13.58 17.83 19.03 37.62 47.79 73.12 85.40 87.88 108.94 120.71 128.05 133.19 147.58 161.38 175.59 185.32 229.29 304.94 315.08 325.18 332.94 343.06 376.43 390.71 401.54 459.88 464.82 490.06 496.80 526.60 530.64 550.42 558.58 566.71 576.78 630.09 656.76 662.57 684.24 722.28 740.11 784.30 817.48 831.18 866.92 879.97 895.91 926.24 948.98 965.86 978.34 999.46 1018.11 1063.21 1071.94 1105.22 1106.59 1161.64 1189.90 1204.38 1211.43 1223.18 1255.92 1286.36 1313.05 1340.99 1354.39 1384.20 1393.78 1421.50 1447.80 1449.48 1455.52 1462.03 1502.63 1541.95 1567.68 1579.41 1595.13 1597.25 1606.87 1613.58 1657.54 1690.84 1705.82 1714.26 1724.82 1733.25 1754.55 1766.12 1770.07 1772.58 1810.99 1818.34 1853.26 1867.56 1895.15 1910.36 1925.85 1944.74 1949.57 1962.10 1978.83 2003.54 2026.08 2060.77 2083.11 2088.98 2091.89 2111.32 2126.82 2154.99 2183.65 2184.79 2196.63 2218.54 2258.59 2262.34 2264.94 2289.05 2299.25 2309.37 2350.69 2352.44 2356.09 2356.38 2364.95 2380.31 2385.74 2419.62 2429.65 2507.08 2533.32 2586.58 2594.72 2627.65 2761.70 2785.63 2850.59 4610.20 4618.26 4620.37 4636.92 4646.39 4677.78 4688.32 4688.40 4703.60 4744.13 4752.00 4776.89 4799.99 4808.94 4809.78 4866.18 4897.95 4899.05 4925.23 4926.00 4954.72 4972.27 4995.63 0.469294 0.498124 0.499068 0.403830 -1955.540780 -1955.511951 -1955.511006 -1955.606244 3.194298D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE CCN(CC)S(=O)(=O)c1ccc(cc1)N2C[C@@H](CC2=O)C(=O)Nc3cc(ccc3C(=O)[O-])F C13428491 RHF 6-31G(d) (6D,10F) C1 476.129161 |X|Y|Z| 118.618483 66.687984 43.311407 69.973578 19 6 7 17 2 |36.858105| |12.471249|36.858105| |7.566558|13.028587|53.358707| |5.849469|7.576829|17.701456|36.858105| |4.337045|5.698489|10.421623|12.497109|36.858105| |5.284027|7.051792|15.888607|7.111089|5.355635|388.023441| |3.954347|5.015649|10.552022|6.678906|5.747066|94.505121|73.516695| |4.941124|6.622570|10.519337|5.003782|4.239121|94.506185|13.596993|73.516695| |4.995022|5.284235|9.417393|5.403302|3.981268|76.662862|13.121082|13.103525|36.858105| |4.084921|4.163589|7.370260|5.054780|3.789852|49.455465|11.445771|8.826289|13.759289|36.858105| |3.545624|3.399945|5.488385|3.860950|3.038303|33.646739|7.832333|6.821139|7.947397|13.790962|36.858105| |3.536843|3.257381|4.923293|3.316099|2.658258|29.729605|6.542579|6.544904|6.827179|7.890835|13.647706|36.858105| |4.076563|3.720372|5.421127|3.409602|2.723090|33.607704|6.836645|7.865409|7.920908|6.865407|7.922414|13.617970|36.858105| |4.965994|4.799192|7.216452|4.154498|3.227381|49.400191|8.876210|11.536917|13.723535|7.952871|6.896348|7.912651|13.812466|36.858105| |2.940739|2.678529|3.928050|2.724398|2.258217|22.743010|5.181151|5.173110|4.545705|5.170708|7.892945|13.595340|7.779131|5.147205|53.358707| |2.596076|2.386372|3.530676|2.551591|2.148347|19.905344|4.716636|4.455595|3.745070|4.501231|6.667377|7.622876|5.036126|3.890003|17.708315|36.858105| |2.288821|2.084756|2.997969|2.161577|1.857852|16.580426|3.915720|3.821149|2.964348|3.342150|4.395430|5.151158|4.003841|3.163122|10.982823|12.375998|36.858105| |2.050511|1.894241|2.735336|1.994189|1.739854|15.113444|3.634897|3.485709|2.633521|2.985596|3.806817|4.183678|3.340780|2.746830|7.960533|8.810986|17.577277|0.500000| |2.247705|2.055065|2.918894|2.051641|1.772633|16.435207|3.830745|3.890373|2.940055|3.171992|4.056432|5.142430|4.288648|3.281694|11.091853|7.953288|12.496641|0.242529|36.858105| |2.636162|2.398758|3.416561|2.341621|1.985796|19.673951|4.468703|4.670205|3.703384|3.910437|5.157342|7.697444|6.389851|4.376723|18.854545|8.087713|7.912714|0.159956|12.586543|36.858105| 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|2.308994|2.035370|2.855317|2.157366|1.867168|14.607621|3.453928|3.324053|2.436212|2.692666|3.156245|3.279742|2.833920|2.486167|5.149380|4.531033|5.062869|0.131752|3.810022|3.461373|5.222818|7.670563|11.433373|18.511413|36.858105| |2.211801|1.931303|2.652192|1.981197|1.730215|13.469894|3.156422|3.118665|2.208776|2.367890|2.707228|2.879060|2.596021|2.293818|4.460726|3.660351|4.205439|0.108890|3.461130|3.153606|4.926862|6.284722|11.488365|10.605204|13.681938|36.858105| |2.119755|1.852158|2.521458|1.902871|1.680900|12.595828|2.962486|2.922573|2.014947|2.139319|2.375469|2.474717|2.279740|2.069725|3.690313|2.959431|3.242516|0.085600|2.774680|2.600276|4.171294|4.337382|7.924649|7.049590|8.017342|13.851279|36.858105| |2.105025|1.854959|2.544049|1.957884|1.740037|12.565149|2.985452|2.886711|1.983971|2.125572|2.326511|2.353327|2.158268|1.996193|3.426977|2.774030|2.913778|0.078038|2.475689|2.358437|3.788437|3.681550|6.384263|6.192759|6.834706|7.877786|13.853731|36.858105| 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|2.214504|2.043710|2.987691|2.417227|2.138981|14.977552|3.718270|3.287747|2.388228|2.758693|3.039604|2.785447|2.398664|2.255538|3.934085|3.442407|3.203370|0.088895|2.569632|2.499196|3.894301|3.523944|5.373185|6.280728|5.211532|3.982339|3.869459|4.635303|6.989878|8.108430|15.630487|73.516695| |2.310776|2.128960|3.148548|2.461286|2.127705|16.454710|4.054220|3.607487|2.774230|3.322436|3.994047|3.680003|2.962888|2.658717|5.535147|5.517881|4.924563|0.138405|3.558407|3.365788|4.980698|5.184413|7.100060|10.052925|6.542057|4.428825|3.776830|3.955899|5.261092|7.969448|15.209415|15.273438|73.516695| |1.985747|1.735420|2.330891|1.742303|1.553777|11.633260|2.726305|2.735933|1.837482|1.916800|2.100366|2.210420|2.084596|1.905555|3.271086|2.549195|2.809037|0.074267|2.510633|2.363200|3.878111|3.628654|6.979097|5.434095|5.304125|8.184497|14.232419|8.155884|5.316121|4.640452|3.370692|5.436791|5.323765|97.533100| |17.592558|8.768518|9.165310|5.116273|3.789353|39.241687|7.102981|9.286930|5.916083|4.622767|4.085298|4.252808|5.190323|6.455509|4.679949|2.928317|2.558629|0.062688|2.542512|3.068407|5.552990|2.605844|4.592869|3.447310|2.474631|2.362895|2.221898|2.172150|2.260976|2.414336|2.403890|4.040493|4.359733|4.665380|0.500000| |17.534453|8.855457|7.550115|4.554183|3.703473|29.985115|5.872487|7.491775|3.979757|3.339512|2.999477|3.060284|3.527602|4.119969|3.581909|2.337010|2.111666|0.052796|2.093772|2.424315|4.398166|2.186286|3.902505|2.933292|2.164303|2.113929|2.048078|2.023647|2.069574|2.140028|2.106892|3.617688|3.733347|4.386066|0.301366|0.500000| |17.565351|8.744744|9.273622|6.293972|4.520598|33.391208|6.662759|7.342651|4.615501|4.069008|3.586703|3.487321|3.806676|4.401490|4.008410|2.669345|2.347406|0.058552|2.252999|2.599358|4.555130|2.442932|4.254820|3.361696|2.496531|2.375439|2.297385|2.313902|2.427198|2.527204|2.531579|4.371510|4.455438|4.791906|0.302125|0.301804|0.500000| |8.854572|17.559096|12.615984|7.232545|6.300781|38.783549|7.789467|9.205237|4.157645|3.497676|2.922935|2.779880|3.079937|3.776924|3.199898|2.140657|1.893632|0.048273|1.855764|2.123876|3.800878|1.907212|3.317400|2.602884|1.903110|1.815434|1.763958|1.783050|1.866679|1.933381|1.980032|3.478416|3.534348|3.736956|0.172959|0.215018|0.209473|0.500000| |8.833014|17.666548|12.536973|5.642826|4.702927|49.522980|8.600489|14.421460|5.075774|3.861072|3.193812|3.138426|3.701569|4.875554|3.524629|2.276121|2.005311|0.050661|2.012627|2.363728|4.333074|1.986955|3.477249|2.649809|1.898473|1.813537|1.732251|1.719326|1.792615|1.887161|1.924188|3.316895|3.499749|3.680822|0.210845|0.212514|0.172578|0.304646|0.500000| |4.868221|5.676102|12.394673|17.645500|8.879875|49.809813|13.120566|8.314492|5.957913|6.210794|4.527042|3.661293|3.607827|4.312106|4.045150|2.823125|2.335923|0.059996|2.187201|2.494910|4.238643|2.281239|3.773032|3.211567|2.292326|2.067291|1.966923|2.029932|2.242240|2.410357|2.655637|4.714234|4.876391|4.006681|0.127694|0.107285|0.146625|0.144638|0.127644|0.500000| |6.637875|7.381760|12.536364|17.587233|8.832462|38.919560|8.757841|7.492137|4.734652|4.522766|3.676396|3.234553|3.306933|3.886537|3.686936|2.557374|2.190569|0.055938|2.060831|2.334164|4.009781|2.213446|3.736573|3.122389|2.295695|2.117421|2.053065|2.127322|2.308563|2.414452|2.563252|4.578189|4.545300|4.220936|0.152486|0.142048|0.227616|0.205079|0.146345|0.305446|0.500000| |4.456951|6.068484|9.432372|8.786394|17.546962|33.793876|8.455782|7.259687|3.548452|3.278029|2.701539|2.436403|2.542629|3.006703|2.848118|1.978198|1.736979|0.045154|1.671530|1.868891|3.278266|1.729151|2.951863|2.408230|1.761823|1.653562|1.616983|1.668727|1.780078|1.837004|1.942123|3.501805|3.463176|3.394883|0.104380|0.109573|0.126291|0.211458|0.140125|0.173309|0.209535|0.500000| |3.782380|4.992531|9.368568|8.847142|17.603500|40.296744|12.232612|7.986746|4.003525|3.803100|3.008137|2.615566|2.680945|3.200699|3.016148|2.103211|1.813718|0.047390|1.742599|1.954845|3.409144|1.767203|2.978907|2.457988|1.766772|1.634422|1.578394|1.625390|1.755417|1.842539|1.990733|3.578620|3.621104|3.288344|0.095380|0.090920|0.105556|0.145835|0.122897|0.213258|0.173462|0.300744|0.500000| |3.732385|4.481979|7.585084|8.841960|17.532590|30.283909|8.286444|6.135334|3.457003|3.449652|2.853233|2.481974|2.484771|2.851730|2.923849|2.085033|1.811351|0.047469|1.708947|1.887613|3.248947|1.799190|3.024829|2.550887|1.869682|1.726200|1.689635|1.769858|1.924823|1.990773|2.160284|3.967850|3.842198|3.501883|0.091853|0.090481|0.112064|0.136821|0.104746|0.213292|0.213749|0.301208|0.300197|0.500000| |3.729084|3.952009|7.305029|5.513429|4.213213|47.019800|12.998024|8.116107|8.911347|17.755462|8.962276|5.634199|4.951472|5.650380|5.714070|3.938948|2.997671|0.076432|2.795750|3.289705|5.429836|2.741789|4.393661|3.778819|2.540244|2.225251|2.037738|2.057421|2.300722|2.600160|2.946154|4.990282|5.824374|4.102362|0.111131|0.085530|0.105571|0.095446|0.100310|0.207031|0.131710|0.097421|0.119705|0.108203|0.500000| |3.073533|2.959115|4.740034|3.504097|2.843282|27.919809|6.883698|5.737740|5.674743|9.014127|17.779783|8.855422|5.628114|4.969314|9.794697|7.608730|4.715033|0.117069|4.071545|4.779537|7.088943|3.971650|5.946366|5.434464|3.361364|2.797811|2.443232|2.417934|2.759337|3.333620|3.877187|6.081470|8.502932|4.796423|0.095195|0.073547|0.088261|0.072665|0.076827|0.115646|0.093690|0.069922|0.078249|0.076076|0.218666|0.500000| |3.732634|3.347520|4.654671|2.942709|2.415835|27.840445|5.752774|6.907106|5.652865|4.957952|5.644140|8.893969|17.842841|8.969338|9.648525|4.608062|3.968625|0.091345|4.540531|7.046869|15.284824|3.622095|6.412707|4.268131|2.759899|2.591803|2.267344|2.111396|2.204434|2.500267|2.487689|3.954921|4.844833|4.731118|0.131137|0.093470|0.095889|0.078270|0.094417|0.084594|0.080406|0.063763|0.065962|0.061591|0.107669|0.123770|0.500000| |5.190467|5.110290|7.074251|3.893293|3.118879|47.137462|8.205001|13.299355|8.922927|5.657224|4.966885|5.639869|8.967506|17.750391|5.674782|3.254619|2.772486|0.067648|2.927816|3.801414|7.357772|2.617079|4.568476|3.314444|2.250284|2.118422|1.933898|1.860715|1.951250|2.144812|2.183712|3.608455|4.147679|4.063979|0.188603|0.123720|0.120358|0.110191|0.155606|0.107117|0.101509|0.083002|0.086107|0.075698|0.124250|0.107849|0.216817|0.500000| |2.761468|2.515421|3.750818|2.777100|2.309609|20.599806|4.897923|4.507062|3.848566|4.778367|7.008534|7.005961|4.741932|3.843887|12.295479|17.675756|8.662626|0.193455|5.737869|5.935468|7.858253|7.178100|9.212847|10.077965|5.263487|4.007865|3.248142|3.110611|3.610805|4.807499|5.389377|7.450840|13.105085|6.129682|0.085713|0.068373|0.080707|0.062891|0.065451|0.086392|0.078355|0.058643|0.062101|0.062809|0.118508|0.238047|0.117078|0.088941|0.500000| |2.387137|2.252036|3.381774|2.458696|2.101436|19.436248|4.735333|4.341603|3.596783|4.424917|6.415524|6.543158|4.482919|3.620133|12.319927|17.538070|8.765437|0.225236|6.602849|6.515754|8.448616|5.533969|7.644397|6.966418|3.805901|3.123830|2.602418|2.484676|2.796294|3.499526|3.905352|5.785416|9.129450|5.100851|0.073786|0.059739|0.067807|0.056449|0.059999|0.076313|0.067368|0.053450|0.057872|0.056824|0.110955|0.221437|0.112777|0.084606|0.302350|0.500000| |2.159468|1.956707|2.731934|1.916020|1.666087|15.161946|3.511862|3.636400|2.648426|2.785617|3.419740|4.259661|3.802779|2.982610|8.194153|5.744556|8.689542|0.189743|17.665335|8.907838|12.624654|7.254836|14.219194|6.569759|3.756179|3.592603|2.865699|2.496692|2.558429|3.027913|2.842398|4.282028|5.681094|5.953230|0.067618|0.056661|0.060029|0.049345|0.053408|0.056043|0.053861|0.044018|0.045317|0.044649|0.068765|0.094059|0.115659|0.075810|0.128700|0.134987|0.500000| |2.053759|1.913049|2.734893|1.923995|1.682808|15.592461|3.688763|3.713096|2.746835|2.968564|3.724614|4.516585|3.828390|3.022229|8.854188|6.576421|8.762651|0.221325|17.530570|9.016617|12.050867|5.547400|9.054235|5.738002|3.252151|2.964303|2.442632|2.214893|2.334235|2.776082|2.765494|4.206339|5.740785|5.020786|0.063896|0.053255|0.056894|0.048217|0.052386|0.057086|0.053164|0.044048|0.046353|0.045108|0.073734|0.105310|0.111383|0.075535|0.134681|0.176599|0.300464|0.500000| |2.310308|2.090039|3.025628|2.284795|1.965051|16.001363|3.844971|3.586765|2.757113|3.199399|3.993651|4.045027|3.232649|2.769270|6.732663|7.210068|7.668995|0.208366|4.790039|4.218201|5.983047|9.324906|10.726509|25.513535|9.610175|5.826362|4.373301|4.144458|5.049978|7.964426|8.168084|9.562344|20.265326|7.716401|0.069580|0.058928|0.068480|0.053673|0.054381|0.069302|0.065882|0.050665|0.052398|0.054477|0.083747|0.126477|0.085049|0.067705|0.252919|0.165057|0.119389|0.114325|0.500000| 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