Version2.1 2020-12-26T07:12:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)c1c(nc(s1)NC(=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(cc3)F)c4ccccc4 C14016235 RHF 6-31G(d) (6D,7F) CC(=O)c1c(nc(s1)NC(=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(cc3)F)c4ccccc4 C01[X(C23H22F1N3O4S2)] 159 C1 547 O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)F)Nc1sc(c(n1)c1ccccc1)C(=O)C O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)F)Nc1sc(c(n1)c1ccccc1)C(=O)C CC(=O)c1sc(NC(=O)[C@H]2CCCN(C2)[S](=O)(=O)c3ccc(F)cc3)nc1c4ccccc4 InChIKey=SBDOXADCAGOAHS-KRWDZBQOSA-N InChI=1S/C23H22FN3O4S2/c1-15(28)21-20(16-6-3-2-4-7-16)25-23(32-21)26-22(29)17-8-5-13-27(14-17)33(30,31)19-11-9-18(24)10-12-19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,25,26,29)/t17-/m0/s1 InChI=1/C23H22FN3O4S2/c1-15(28)21-20(16-6-3-2-4-7-16)25-23(32-21)26-22(29)17-8-5-13-27(14-17)33(30,31)19-11-9-18(24)10-12-19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,25,26,29)/t17-/m0/s1/f/h26H CC(=O)c1c(nc(s1)NC(=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(cc3)F)c4ccccc4 C01[X(C23H22F1N3O4S2)] 159 C01 547 O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)F)Nc1sc(c(n1)c1ccccc1)C(=O)C O=C([C@H]1CCCN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)F)N[C]1S[C]([C]([N]1)[C]1[CH][CH][CH][CH][CH]1)C(=O)C CC(=O)[C]1S[C]([N][C]1[C]2[CH][CH][CH][CH][CH]2)NC(=O)[C@H]3CCCN(C3)[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=SBDOXADCAGOAHS-KRWDZBQOSA-N InChI=1S/C23H22FN3O4S2/c1-15(28)21-20(16-6-3-2-4-7-16)25-23(32-21)26-22(29)17-8-5-13-27(14-17)33(30,31)19-11-9-18(24)10-12-19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,25,26,29)/t17-/m0/s1 InChI=1/C23H22FN3O4S2/c1-15(28)21-20(16-6-3-2-4-7-16)25-23(32-21)26-22(29)17-8-5-13-27(14-17)33(30,31)19-11-9-18(24)10-12-19/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,25,26,29)/t17-/m0/s1/f/h26H 3564.2984822478 -2240.9937989 1-A 27910.8967 127 420 547 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0.3935 0.2089 0.8483 0.5543 0.8566 0.7728 0.5713 0.4443 0.4167 0.4028 0.5622 0.0080 0.2037 0.3436 0.3241 0.5125 0.8504 0.8522 0.6974 0.6933 0.3214 0.8497 0.8543 0.3148 0.2214 0.3419 0.8484 0.6272 0.2502 0.3182 0.2781 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 6 6 8 6 6 7 6 16 7 6 8 6 1 6 6 6 7 6 16 8 8 6 6 6 6 6 6 9 6 6 6 6 6 6 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 15.99491 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 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 7125.0075 46761.8630 50794.0245 0.99999 -0.00273 -0.00367 0.00280 0.99983 0.01802 0.00362 -0.01803 0.99983 1 0.01216 0.00185 0.00171 0.25330 0.03859 0.03553 7.03 20.23 31.69 45.86 56.59 60.45 72.04 76.04 90.48 138.79 140.91 151.97 172.42 206.79 219.68 232.17 250.86 270.61 289.51 312.02 366.56 398.40 410.10 435.35 438.70 442.90 485.99 509.35 527.47 551.79 553.91 558.83 634.05 647.19 655.55 666.98 668.72 698.51 730.08 757.84 792.12 815.09 846.92 865.42 874.74 917.92 929.58 936.47 975.58 995.29 1020.64 1029.25 1039.98 1079.96 1101.01 1126.61 1130.04 1149.77 1163.77 1192.44 1251.84 1263.67 1308.09 1334.50 1345.53 1361.84 1366.78 1372.05 1372.80 1413.82 1503.08 1511.92 1517.45 1539.34 1565.82 1569.08 1572.06 1586.82 1599.54 1600.65 1617.03 1625.94 1643.16 1657.30 1663.32 1666.94 1708.33 1714.75 1724.68 1727.82 1753.98 1786.74 1809.36 1821.35 1839.30 1848.04 1869.05 1880.39 1883.53 1890.89 1918.72 1970.15 1981.81 2011.22 2058.97 2063.08 2070.93 2076.83 2091.39 2117.22 2122.80 2133.32 2156.14 2180.30 2204.21 2231.23 2233.03 2245.72 2275.43 2314.07 2322.11 2331.89 2339.48 2345.59 2363.77 2379.32 2392.42 2397.85 2421.88 2441.66 2524.58 2568.66 2569.72 2598.02 2607.10 2838.65 2850.26 4566.34 4620.90 4623.09 4633.90 4636.49 4650.61 4681.44 4700.85 4709.58 4790.58 4804.79 4806.57 4829.91 4849.64 4868.36 4888.20 4895.59 4897.90 4919.71 4920.70 4935.82 5555.25 0.456957 0.484903 0.485847 0.392333 -2240.536842 -2240.508896 -2240.507952 -2240.601466 3.136475D-04 MUNgauss RevisionA2.0 retrievium 26-Dec-2020 DUDE CC(=O)c1c(nc(s1)NC(=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(cc3)F)c4ccccc4 C14016235 RHF 6-31G(d) (6D,10F) C1 487.103578 |X|Y|Z| 56.117516 32.052287 154.059624 65.195172 26 6 7 16 21 3 2 |36.858105| |12.565431|36.858105| |8.083846|15.943590|73.516695| |7.431741|12.834645|14.404379|36.858105| |4.914467|7.373438|11.254132|13.979917|36.858105| |3.955396|5.083426|7.792933|8.266814|13.847345|53.358707| |4.163977|4.919686|7.129269|7.870549|8.657134|20.261935|36.858105| |6.206657|6.774868|8.624080|10.841449|7.451684|10.160997|11.081628|388.023441| |3.293168|3.649738|5.527417|5.027870|5.447376|11.300580|13.819279|49.260411|53.358707| |3.070722|3.202097|4.849563|4.101696|4.094152|7.232178|7.766304|42.462920|18.956701|36.858105| |3.389307|3.371161|4.997217|4.196240|3.893390|6.337840|6.749102|47.524363|11.557860|15.918383|73.516695| |2.467564|2.562313|4.014301|3.129887|3.213242|5.503389|5.060587|28.821323|10.647294|12.560604|14.174258|36.858105| |2.332724|2.469421|3.923202|3.024410|3.218463|5.633688|4.897583|26.441818|10.284342|8.887614|10.518803|17.543170|0.500000| |2.278004|2.361485|3.744652|2.829263|2.897933|4.809220|4.225820|25.173245|7.898383|7.621144|10.704730|12.371582|0.245768|36.858105| |1.930112|1.990211|3.213692|2.318463|2.387704|3.851832|3.214710|19.700460|5.605306|4.945028|7.502296|7.566661|0.190911|12.463971|36.858105| 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|1.604234|1.536995|2.494738|1.653666|1.595308|2.348605|1.935477|13.829673|2.919481|2.520356|4.740009|2.750472|0.069842|2.639675|2.753365|3.462805|4.964287|3.468470|30.071613|6.615337|6.618435|6.969152|8.022621|13.806865|36.858105| |1.528393|1.481868|2.414837|1.605343|1.565740|2.323255|1.904630|13.347799|2.908425|2.504772|4.597720|2.827877|0.072321|2.789309|3.041953|3.975994|5.444035|3.548411|33.632785|6.835867|7.874777|7.943241|6.842842|7.871474|13.807625|36.858105| |1.577250|1.546772|2.516871|1.697676|1.673219|2.519083|2.070745|14.178817|3.232043|2.811123|5.031059|3.318995|0.085405|3.242624|3.675895|5.198943|7.280932|4.337344|49.456700|8.859279|11.553644|13.717207|7.895416|6.842569|8.022209|13.778488|36.858105| |1.528254|1.452894|2.367998|1.543747|1.480698|2.153164|1.761634|12.773063|2.610290|2.216558|4.202854|2.359162|0.060213|2.292804|2.362005|2.848405|3.992053|2.852020|23.243195|5.286977|5.289237|4.695675|5.323799|8.190058|14.394193|8.191146|5.323833|97.533100| |4.000290|5.810140|10.780505|7.377139|12.817621|10.714620|5.366192|33.618781|5.501660|3.188764|5.351368|2.671939|0.075945|2.463436|2.101344|1.907226|2.739868|2.290802|12.683534|3.315313|2.909528|1.642005|1.668789|1.544035|1.427752|1.407790|1.500913|2.997973|36.858105| |3.843440|5.511369|11.575845|5.898587|7.555310|7.208023|4.111751|27.962131|4.442626|2.701640|4.626521|2.312689|0.064996|2.194090|1.896971|1.725170|2.440674|2.011582|11.376605|2.942616|2.634321|1.490722|1.513028|1.415426|1.320390|1.302879|1.378211|2.794717|13.711807|36.858105| |3.084600|4.056890|8.546629|4.158661|5.033396|5.485751|3.247543|21.839950|3.708314|2.304971|3.930260|2.033742|0.057720|1.943834|1.717018|1.568203|2.211104|1.791575|10.427453|2.697552|2.439397|1.365095|1.379988|1.294289|1.213503|1.201110|1.269000|2.576197|7.918184|13.758999|36.858105| |2.696715|3.420871|6.888972|3.608717|4.462318|5.208605|3.064067|19.887878|3.593240|2.227911|3.748168|1.998015|0.057613|1.891391|1.690090|1.548053|2.197382|1.766904|10.437526|2.719932|2.451391|1.354117|1.364886|1.273832|1.192766|1.183373|1.255634|2.525193|6.842034|7.931422|13.759090|36.858105| |2.746756|3.485654|6.704493|3.876460|5.074046|6.160314|3.487687|21.627393|4.086196|2.476886|4.100879|2.215199|0.064805|2.055112|1.829289|1.674969|2.407183|1.946257|11.414817|3.004846|2.667655|1.463861|1.475232|1.364486|1.269566|1.259808|1.345788|2.670943|7.901173|6.873746|7.949156|13.745130|36.858105| |3.237697|4.278216|7.886007|5.162733|7.702260|9.015610|4.640700|27.516941|5.147823|2.993460|4.914194|2.593401|0.075756|2.360819|2.054074|1.872035|2.714434|2.239803|12.702014|3.356685|2.930603|1.622662|1.641527|1.508823|1.393726|1.379138|1.478756|2.917053|13.676142|7.944953|6.891923|7.946013|13.776687|36.858105| |17.553460|8.832967|11.052278|6.682005|4.625260|5.307981|4.225981|45.259182|4.619143|3.216061|6.409858|2.567231|0.067297|2.316939|1.966238|1.901214|2.773785|2.414345|13.160869|3.453370|2.916600|1.822831|1.958671|1.876595|1.696707|1.602985|1.654035|3.628097|3.725515|3.434299|2.816901|2.541866|2.650875|3.140876|0.500000| |17.543699|8.821044|11.005067|6.686640|4.540741|5.215843|4.192311|46.424561|4.592702|3.222933|6.482830|2.572109|0.066418|2.413664|2.025771|1.927881|2.742287|2.371037|12.792129|3.278852|2.859790|1.779659|1.885942|1.818216|1.670669|1.592264|1.637858|3.586246|3.641562|3.531078|2.851825|2.490576|2.526301|2.960069|0.301763|0.500000| |17.632211|8.980128|13.767380|5.512992|4.067590|4.510293|3.394385|32.683074|3.785667|2.615429|5.068845|2.164779|0.057251|2.020909|1.741788|1.670372|2.388590|2.024097|11.382147|2.949486|2.568085|1.579369|1.674985|1.620670|1.491780|1.420633|1.457393|3.222274|3.564098|3.576949|2.969494|2.587649|2.580624|2.945698|0.299388|0.299630|0.500000| |2.902411|3.265258|5.111742|4.370063|5.059674|10.761812|9.541286|37.559811|26.007968|9.262113|10.831076|7.435382|0.236168|5.707959|4.238908|3.570603|5.376920|4.887933|22.072398|5.713857|4.855399|2.632588|2.581231|2.245433|2.042361|2.060093|2.310997|4.102999|4.015044|3.225682|2.748469|2.720241|3.144376|3.934023|0.082353|0.081552|0.069574|0.500000| |2.318315|2.454018|3.913528|2.978566|3.122281|5.267603|4.514527|25.806020|8.342080|6.901493|9.525421|8.774138|0.213534|17.548976|8.822876|5.498035|6.745191|5.491671|24.729677|5.653478|5.650150|2.989954|2.761459|2.421774|2.296169|2.411799|2.747039|4.572818|2.664718|2.375636|2.098047|2.034328|2.206488|2.540445|0.064538|0.068192|0.057114|0.175980|0.500000| |2.358810|2.397285|3.773036|2.833882|2.814860|4.530249|4.043718|25.805376|7.085129|7.109835|11.569133|8.857228|0.174050|17.532024|8.828986|6.757025|7.858173|6.815412|27.760600|6.094258|6.077391|3.584320|3.326526|2.929364|2.778492|2.907816|3.295626|5.467894|2.374443|2.142984|1.889577|1.816890|1.950785|2.235700|0.066485|0.070639|0.058048|0.133394|0.302857|0.500000| |1.850684|1.932196|3.146676|2.256390|2.370516|3.858160|3.135977|18.707621|5.469230|4.525179|6.677690|6.780414|0.201543|8.836934|17.550342|8.915230|9.541594|5.693971|33.398084|7.034412|8.332632|3.602316|3.063504|2.597579|2.505849|2.761421|3.342260|4.865828|2.116642|1.901653|1.735284|1.726897|1.882694|2.103555|0.052343|0.053369|0.046552|0.120694|0.214899|0.173425|0.500000| |1.829163|1.880970|3.057146|2.164080|2.218969|3.511144|2.884464|18.095091|4.818181|4.102884|6.500072|5.503791|0.140126|8.836993|17.550402|8.894362|7.691027|4.899650|28.461147|5.850201|7.077798|3.470793|2.970940|2.616008|2.601411|2.901645|3.409924|5.109862|1.974218|1.809554|1.646612|1.612669|1.725512|1.918024|0.051302|0.053631|0.046163|0.100491|0.210681|0.215227|0.302297|0.500000| |1.670613|1.693786|2.759712|1.918822|1.952297|3.051504|2.499648|16.000100|4.129809|3.581414|5.834283|4.911254|0.130412|5.512099|8.864642|17.673483|12.483571|5.650469|49.845525|8.447728|14.138854|5.448600|4.045681|3.359884|3.375154|4.036869|5.427383|6.270437|1.749914|1.593609|1.463614|1.452693|1.567680|1.732122|0.047792|0.048301|0.042435|0.085647|0.123667|0.138756|0.218954|0.211633|0.500000| |1.862913|1.860300|2.990479|2.109788|2.098835|3.265351|2.760454|18.205119|4.568150|4.231476|7.242043|5.686730|0.132789|6.746107|8.824828|17.477200|12.307953|6.948551|43.322531|7.835598|9.671294|5.863626|4.623986|3.911203|3.901794|4.520742|5.738661|7.180716|1.842529|1.680228|1.523024|1.491535|1.600979|1.787950|0.053386|0.054663|0.046967|0.090497|0.138606|0.197174|0.174043|0.216279|0.300537|0.500000| |2.355262|2.323145|3.631319|2.694336|2.619156|4.143627|3.739562|25.038838|6.439645|7.066045|13.137278|8.845058|0.174536|6.813093|5.737996|6.950200|12.275165|17.544188|43.107466|9.622149|7.813853|5.828295|5.767287|4.531819|3.886802|3.876489|4.571491|7.159363|2.207147|1.961209|1.740170|1.698324|1.849623|2.123061|0.069380|0.068983|0.057989|0.118018|0.139518|0.201279|0.132075|0.128918|0.142539|0.205788|0.500000| |2.320204|2.336546|3.677500|2.740445|2.739077|4.427882|3.919231|24.716693|6.924752|6.909736|11.074246|8.846137|0.217355|5.505163|4.904382|5.647496|12.487463|17.670501|50.081228|14.207840|8.462743|5.487651|5.508946|4.077151|3.392020|3.366598|4.051272|6.296257|2.325413|2.022132|1.804016|1.792561|1.992685|2.300425|0.069267|0.065992|0.057182|0.132636|0.123290|0.139811|0.128065|0.107968|0.127609|0.142797|0.300993|0.500000| |1.951737|1.890950|3.025002|2.089406|2.028726|3.062597|2.580984|17.978053|4.016011|3.576231|6.640621|3.926354|0.100320|3.288583|3.253439|4.070644|7.244524|5.659555|47.195623|13.181442|8.160006|8.909780|17.758264|8.931203|5.683375|4.939919|5.631963|9.624888|1.780515|1.599697|1.454017|1.441991|1.569419|1.757540|0.058727|0.055522|0.049437|0.077320|0.077809|0.091739|0.084245|0.079194|0.103184|0.115679|0.166607|0.182258|0.500000| |1.799866|1.699706|2.736894|1.819224|1.731769|2.531481|2.104229|15.376467|3.128752|2.703883|5.230974|2.816179|0.071399|2.564332|2.537542|3.053134|4.678074|3.576554|27.706518|6.846741|5.721756|5.632001|8.862847|17.751340|8.954212|5.633013|4.939339|16.749396|1.536212|1.410712|1.289041|1.266357|1.354095|1.497192|0.053901|0.051722|0.046344|0.059830|0.062471|0.074708|0.064904|0.065208|0.079679|0.092222|0.112365|0.103434|0.213043|0.500000| |1.429245|1.386866|2.271689|1.494087|1.459132|2.152992|1.750586|12.289789|2.650641|2.250148|4.116247|2.521018|0.064957|2.545597|2.799263|3.545666|4.658239|3.041594|27.709634|5.728519|6.864358|5.631921|4.939434|5.633197|8.955366|17.750267|8.861052|16.754951|1.320731|1.230405|1.138966|1.121238|1.187862|1.293075|0.041390|0.041411|0.037091|0.052393|0.062074|0.073885|0.070959|0.076030|0.102277|0.111658|0.091335|0.079710|0.107357|0.124519|0.500000| |1.501031|1.484353|2.427462|1.632528|1.623261|2.451311|1.996880|13.495376|3.127359|2.682105|4.703851|3.225361|0.084454|3.251126|3.874991|5.551392|7.177578|4.043345|47.248300|8.187624|13.299412|8.914904|5.632967|4.939833|5.682253|8.926576|17.758711|9.623271|1.466001|1.349432|1.247676|1.237364|1.324918|1.449398|0.043433|0.043264|0.038601|0.062954|0.077082|0.090275|0.099089|0.101581|0.177567|0.164080|0.114147|0.103057|0.124098|0.107356|0.212869|0.500000| |4.300598|6.293660|13.684171|6.250831|6.944778|6.634528|4.022416|29.167744|4.328183|2.685525|4.688375|2.280834|0.063070|2.191145|1.884276|1.714979|2.407955|1.990369|11.192769|2.873869|2.588264|1.481643|1.507546|1.419265|1.327429|1.307065|1.375455|2.820260|8.916894|17.790924|8.947704|5.654681|4.958154|5.650623|0.102100|0.111458|0.111809|0.085401|0.065833|0.060309|0.051923|0.050258|0.043885|0.046803|0.054548|0.055166|0.044098|0.039368|0.034347|0.037344|0.500000| |2.884160|3.664097|7.817730|3.603394|4.097464|4.591140|2.830094|19.534930|3.290594|2.089003|3.595970|1.859989|0.052450|1.799555|1.601545|1.466888|2.052997|1.652329|9.721247|2.500982|2.284560|1.281788|1.295229|1.222296|1.151672|1.140201|1.199019|2.456351|5.642407|8.939914|17.719459|8.913314|5.648592|4.962030|0.072455|0.074864|0.078862|0.067391|0.053833|0.048940|0.044808|0.042994|0.038168|0.039762|0.044859|0.046015|0.037724|0.033848|0.030148|0.032782|0.216405|0.500000| |2.371192|2.906110|5.823540|3.004593|3.564413|4.306354|2.619719|17.177063|3.149536|1.988903|3.355424|1.811665|0.052298|1.726691|1.562847|1.437625|2.033269|1.618044|9.734712|2.532702|2.301885|1.265612|1.273129|1.191988|1.120533|1.113462|1.179029|2.378952|4.935525|5.642617|8.913167|17.712409|8.907831|5.648416|0.062411|0.061241|0.064070|0.066422|0.051395|0.046107|0.044467|0.041616|0.037719|0.038487|0.043232|0.045574|0.037241|0.032914|0.029398|0.032350|0.124336|0.214750|0.500000| |2.432673|2.977788|5.628026|3.287708|4.136800|5.329474|3.124619|19.267357|3.792137|2.329410|3.836279|2.124764|0.062848|1.964002|1.772892|1.631882|2.354362|1.884167|11.269611|2.982471|2.647799|1.437154|1.444408|1.332939|1.240751|1.233760|1.320924|2.607772|5.631670|4.952312|5.647765|8.903887|17.716236|8.934454|0.066238|0.062484|0.063831|0.082144|0.058227|0.051454|0.051100|0.046368|0.042704|0.043108|0.049417|0.053880|0.042713|0.036696|0.032327|0.036205|0.107610|0.124089|0.214505|0.500000| |3.112673|3.959845|6.956566|4.936417|7.177499|9.878953|5.071159|28.354681|5.757174|3.279550|5.278282|2.844889|0.084629|2.522085|2.192078|2.003697|2.950005|2.448322|13.799929|3.691796|3.164888|1.740952|1.760921|1.602830|1.471006|1.455969|1.571938|3.059265|8.916420|5.652962|4.963871|5.652482|8.933849|17.741684|0.086375|0.079458|0.077755|0.124982|0.074844|0.065491|0.062817|0.056137|0.051386|0.052710|0.063582|0.070741|0.052776|0.044088|0.037735|0.042747|0.124254|0.107713|0.124234|0.215716|0.500000| 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