Version2.4 2021-05-20T04:28:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccccc2SC(F)F)CCC(=O)[O-] C13407831 RHF 6-31G(d) (6D,7F) Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccccc2SC(F)F)CCC(=O)[O-] C01[X(C17H16F2N3O4S2)] 126 C1 460 O=C(Nc1ccccc1SC(F)F)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] O=C(Nc1ccccc1SC(F)F)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] CC1=C(CCC([O-])=O)C(=O)NC(=N1)SCC(=O)Nc2ccccc2SC(F)F InChIKey=ROVWFNCTUSIKIN-UHFFFAOYSA-M InChI=1S/C17H17F2N3O4S2/c1-9-10(6-7-14(24)25)15(26)22-17(20-9)27-8-13(23)21-11-4-2-3-5-12(11)28-16(18)19/h2-5,16H,6-8H2,1H3,(H,21,23)(H,24,25)(H,20,22,26)/p-1 InChI=1/C17H17F2N3O4S2/c1-9-10(6-7-14(24)25)15(26)22-17(20-9)27-8-13(23)21-11-4-2-3-5-12(11)28-16(18)19/h2-5,16H,6-8H2,1H3,(H,21,23)(H,24,25)(H,20,22,26)/p-1/fC17H16F2N3O4S2/h21-22H/q-1 Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccccc2SC(F)F)CCC(=O)[O-] C01[X(C17H16F2N3O4S2)] 126 C01 460 O=C(Nc1ccccc1SC(F)F)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] O=C(N[C]1[CH][CH][CH][CH][C]1SC(F)F)CSc1nc(C)c(c(=O)[nH]1)CC[C]([O])=O CC1=C(CCC([O])=O)C(=O)NC(=N1)SCC(=O)N[C]2[CH][CH][CH][CH][C]2SC(F)F InChIKey=XCBYRZLSAFSYOT-UHFFFAOYSA-N InChI=1S/C17H16F2N3O4S2/c1-9-10(6-7-14(24)25)15(26)22-17(20-9)27-8-13(23)21-11-4-2-3-5-12(11)28-16(18)19/h2-5,16H,6-8H2,1H3,(H,21,23)(H,20,22,26) InChI=1/C17H16F2N3O4S2/c1-9-10(6-7-14(24)25)15(26)22-17(20-9)27-8-13(23)21-11-4-2-3-5-12(11)28-16(18)19/h2-5,16H,6-8H2,1H3,(H,21,23)(H,20,22,26)/f/h21-22H 2821.7257409236 -2109.8436613 1-A 19614.1370 111 349 460 |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| -91.92201 -91.89671 -26.27794 -26.27744 -20.49671 -20.42694 -20.28919 -20.28613 -15.56072 -15.53556 -15.47026 -11.39150 -11.32094 -11.27797 -11.26100 -11.25709 -11.23024 -11.21508 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4994.67 5542.99 5567.49 0.346084 0.372025 0.372969 0.282114 -2109.497578 -2109.471636 -2109.470692 -2109.561547 3.047292D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE Cc1c(c(=O)[nH]c(n1)SCC(=O)Nc2ccccc2SC(F)F)CCC(=O)[O-] C13407831 RHF 6-31G(d) (6D,10F) C1 428.055031 |X|Y|Z| 126.049280 55.448103 25.507689 56.281551 16 6 7 16 12 3 1 |36.858105| |12.653451|36.858105| |7.560799|14.092042|36.858105| |4.966773|7.896709|13.057863|36.858105| |3.892602|5.366259|7.974920|15.845980|73.516695| |4.571399|7.136657|7.955221|13.666993|15.171378|53.358707| |3.689004|5.195570|5.787655|9.367935|14.103162|25.994328|0.500000| |5.297633|8.343970|6.975231|7.903751|9.742797|19.207187|0.257343|36.858105| |7.863764|13.653448|7.884708|6.786860|8.461340|11.255149|0.165394|15.052915|53.358707| |3.747883|4.809724|4.229566|4.783877|6.971469|9.819874|0.194416|10.727924|9.708858|388.023441| |3.955441|4.561056|3.696259|3.727844|5.487106|6.523092|0.121773|7.034047|9.253640|74.922563|36.858105| |3.038039|3.346234|2.863613|2.929416|4.516370|4.921562|0.097045|4.643836|6.006952|49.463193|12.556116|36.858105| |2.649227|2.958478|2.628309|2.772209|4.371393|4.682733|0.096049|4.180901|5.140036|46.754802|7.961090|15.936903|73.516695| |2.888043|3.018377|2.566806|2.544707|3.959084|4.081239|0.079525|3.740340|5.164701|34.046950|7.978544|13.932165|14.890122|53.358707| |2.404169|2.473778|2.160058|2.149365|3.416597|3.368299|0.066684|2.947249|4.040495|25.891305|5.070141|7.622620|11.517296|18.551622|36.858105| |2.112022|2.207192|1.974071|2.003577|3.233583|3.145588|0.063592|2.677422|3.560383|24.014347|4.236194|6.315338|11.748582|10.589514|13.653917|36.858105| |1.850902|1.910570|1.729597|1.749525|2.857420|2.694625|0.054638|2.242437|3.002402|19.308599|3.248992|4.334505|8.035903|7.004527|7.913191|13.789139|36.858105| |1.792948|1.815940|1.638830|1.634871|2.671003|2.480018|0.049826|2.059429|2.811931|17.108485|2.908027|3.665299|6.422820|6.167772|6.787206|7.893801|13.755619|36.858105| |1.959477|1.954121|1.739191|1.710022|2.769622|2.583233|0.051246|2.173407|3.028536|17.742777|3.138494|3.877121|6.389703|7.029345|7.866733|6.883076|8.011991|13.807719|36.858105| |2.282770|2.278756|1.990643|1.946181|3.109345|2.973749|0.058420|2.564444|3.609997|21.189562|4.006514|5.109834|7.835115|10.738964|13.566992|7.919544|6.901566|7.901773|13.706856|36.858105| |2.561546|2.457494|2.105042|1.999409|3.166391|2.996920|0.057708|2.604474|3.827272|20.276245|3.898627|4.357318|6.395108|8.524800|6.812745|4.674308|4.190433|4.724836|6.978108|10.657018|388.023441| |2.507506|2.406736|2.080602|1.974027|3.137823|2.934824|0.056592|2.518222|3.688961|19.256791|3.578667|3.853682|5.766585|6.940664|5.288255|3.982101|3.643392|4.038983|5.420462|6.882850|75.259472|36.858105| |2.137027|2.071111|1.829336|1.755959|2.829572|2.597093|0.050705|2.180749|3.131699|16.788820|2.973241|3.275136|5.138026|5.658674|4.663802|3.803430|3.719498|4.343068|5.790346|6.196602|51.944731|14.258663|97.533100| |2.671542|2.629446|2.267551|2.172075|3.431411|3.278038|0.063282|2.842206|4.114498|22.129577|4.192625|4.518438|6.629934|8.025878|5.667709|4.268339|3.715257|3.854752|4.788828|6.263525|52.004964|14.261485|19.975693|97.533100| |6.210968|7.470163|12.579302|7.545628|11.727926|6.881635|0.116331|4.487942|6.754788|22.518390|2.878119|2.343697|3.867841|2.936367|1.863238|1.714846|1.528467|1.463153|1.550797|1.748541|13.239839|1.854330|3.713347|4.478464|36.858105| |4.855471|5.432514|7.452638|5.810202|9.928665|5.767415|0.102381|3.774524|5.504453|20.053396|2.590380|2.155330|3.576029|2.727009|1.750326|1.617942|1.452541|1.395390|1.476388|1.652976|12.502932|1.792754|3.620661|4.355490|12.400060|36.858105| |5.140787|5.100559|5.772174|4.456111|7.236558|4.946722|0.088151|3.485630|5.304032|19.090584|2.589575|2.162947|3.537796|2.793050|1.795625|1.641306|1.477284|1.432310|1.529969|1.717031|13.221617|1.932557|3.883819|4.696515|7.314086|12.260907|36.858105| |6.019299|5.170696|5.342962|3.955145|6.289561|4.529562|0.080253|3.325481|5.281089|18.380078|2.577934|2.153644|3.486377|2.822713|1.815813|1.644531|1.483141|1.448933|1.560425|1.754892|13.756655|1.997051|3.985875|4.784087|6.681829|8.036828|15.332559|73.516695| |4.138916|4.217787|4.628219|3.932330|6.545809|4.566280|0.083544|3.216762|4.739446|18.280016|2.480716|2.103979|3.460333|2.724618|1.764294|1.620125|1.463246|1.418964|1.511385|1.688633|12.921029|1.924503|3.898094|4.720278|5.240234|8.070533|15.512034|15.196164|73.516695| |17.490475|8.928883|6.384736|4.458791|6.428875|5.582864|0.094080|4.645838|8.731022|24.462926|3.617864|2.854273|4.470175|3.714533|2.301129|2.032574|1.792665|1.741353|1.899599|2.197093|17.519959|2.350377|4.541012|5.519461|5.665697|4.258271|4.293783|8.992177|6.204207|0.500000| |17.586615|8.975628|5.674050|4.214117|5.988535|5.675137|0.095587|5.126279|10.535075|27.499664|4.437758|3.367937|5.072917|4.467158|2.689424|2.308860|2.009714|1.958557|2.172655|2.573384|21.123634|2.911334|5.450948|6.984989|4.671019|3.981113|4.388811|8.971041|6.694714|0.301774|0.500000| |17.605607|8.860789|6.955623|4.581610|6.662281|5.479585|0.092607|4.374313|7.915853|22.883841|3.336819|2.659102|4.185291|3.477743|2.172544|1.926166|1.708514|1.664708|1.814202|2.085966|16.649659|2.346996|4.555719|5.612051|6.806795|5.713553|6.688584|15.914928|8.913864|0.298950|0.298456|0.500000| |4.268034|4.819497|3.822813|3.739094|5.469477|6.324638|0.115748|6.692770|9.578862|56.585435|17.617581|8.865285|10.856062|9.869674|4.788971|3.910656|3.077852|2.823702|3.103914|3.975262|28.885096|3.976623|7.251229|11.000169|2.986374|2.747197|2.824640|4.994660|4.863193|0.103941|0.138111|0.101187|0.500000| |4.391459|4.885880|3.811935|3.696927|5.403847|6.223417|0.113078|6.689452|9.935000|56.566840|17.620644|8.894077|11.057721|9.660264|4.730639|3.889701|3.063309|2.805292|3.074699|3.921904|28.497668|3.495933|6.473837|8.752919|2.974541|2.607856|2.602495|4.706555|4.343210|0.115023|0.139107|0.099377|0.304154|0.500000| |3.204234|3.255117|2.701829|2.609099|4.018522|4.117825|0.078562|3.826139|5.554864|32.318867|7.888887|9.475538|10.878182|26.065338|9.393452|5.769532|4.295764|4.059349|4.880130|7.561219|54.244424|6.042166|10.188687|15.610583|2.271556|2.106657|2.188645|3.978542|3.778334|0.083484|0.104374|0.078209|0.223296|0.212067|0.500000| |2.123112|2.264227|2.042417|2.108613|3.411427|3.361725|0.068883|2.849152|3.688428|26.684390|4.493966|6.988028|15.456565|9.669083|8.931920|17.841152|8.939349|5.638772|4.966894|5.645449|27.493259|3.416349|7.274427|8.464002|1.760756|1.657154|1.663514|2.939667|2.919397|0.056680|0.063751|0.053658|0.111511|0.111326|0.144701|0.500000| |1.710735|1.777743|1.628979|1.662683|2.739812|2.555901|0.052336|2.094848|2.772434|18.036495|2.906779|3.776846|7.319712|5.682109|5.648624|8.993167|17.712774|8.919265|5.676057|4.966546|24.098013|3.045267|7.053446|7.044143|1.446447|1.378060|1.393149|2.475069|2.458188|0.046135|0.051045|0.044069|0.076160|0.075954|0.098415|0.217192|0.500000| |1.632065|1.647840|1.500222|1.497404|2.464322|2.251387|0.045371|1.845985|2.518641|15.109227|2.499090|3.045284|5.401930|4.912326|4.908267|5.623070|8.879496|17.729904|8.922421|5.628891|27.850756|3.480164|8.679741|7.392863|1.351904|1.294540|1.328266|2.388367|2.343898|0.044184|0.049177|0.042391|0.067725|0.067350|0.092046|0.124005|0.213862|0.500000| |1.873421|1.843284|1.644625|1.604387|2.606963|2.393720|0.047329|1.998394|2.812111|15.908467|2.771349|3.267273|5.367218|5.714563|5.627378|4.959614|5.673606|8.928925|17.745812|8.966591|48.133647|5.435030|14.014755|10.031747|1.481780|1.415954|1.475777|2.690025|2.592945|0.050623|0.057702|0.048542|0.077167|0.076449|0.115696|0.107800|0.124395|0.214614|0.500000| |2.611144|2.443624|2.104956|1.965828|3.122273|2.877543|0.055041|2.455739|3.665768|18.144152|3.306622|3.383021|5.090978|5.769334|4.184234|3.285119|3.032310|3.323069|4.258348|5.114727|57.071109|17.680093|21.737988|21.734495|1.895902|1.841081|2.013196|3.741182|3.560558|0.067829|0.085058|0.068611|0.103330|0.091499|0.141174|0.080663|0.072300|0.081966|0.122310|0.500000| |4.836356|5.784600|9.039908|7.248195|12.985333|6.532360|0.114833|4.078537|5.812995|21.189858|2.647684|2.194932|3.678068|2.735825|1.751854|1.630153|1.459302|1.392728|1.465228|1.639883|12.275508|1.705114|3.443815|4.097486|17.536998|8.820485|5.427054|8.883844|7.558733|0.131212|0.106293|0.139741|0.074695|0.076004|0.058127|0.046719|0.038589|0.035871|0.038870|0.048133|0.500000| |7.148290|7.054049|8.897461|5.588601|8.688712|5.739188|0.098347|4.011170|6.348424|20.796717|2.771405|2.271013|3.714859|2.893919|1.843105|1.684148|1.507128|1.454102|1.551387|1.748932|13.439924|1.872477|3.736898|4.467135|17.638912|8.924425|7.008190|13.683308|8.661552|0.192311|0.142075|0.234314|0.080010|0.081205|0.062813|0.047637|0.039481|0.037361|0.041404|0.053655|0.302159|0.500000| |4.212232|5.017651|6.957009|6.390952|11.636194|6.269616|0.113774|3.913335|5.418136|20.937829|2.625296|2.192238|3.673324|2.741962|1.760345|1.639603|1.469298|1.402625|1.474785|1.648816|12.307515|1.774337|3.600801|4.354930|8.762655|17.579357|8.765191|10.459405|13.643625|0.102346|0.099894|0.129831|0.077312|0.071957|0.058281|0.046963|0.038863|0.036138|0.039123|0.050207|0.204824|0.174153|0.500000| |4.008555|4.270324|5.516664|4.644869|8.461024|4.794889|0.087865|3.150961|4.534852|17.440923|2.266135|1.924647|3.219816|2.452844|1.594180|1.483043|1.342634|1.294049|1.364780|1.514637|11.435236|1.635804|3.332284|3.936307|8.908470|17.472021|8.921200|12.092223|11.827472|0.102632|0.093339|0.129702|0.066060|0.063629|0.052421|0.042129|0.035522|0.033522|0.036509|0.046718|0.223526|0.209699|0.303538|0.500000| 2107.660627 -10647.999223 3826.442234 -217.673271 -4931.569634 2821.725944 -2109.843690 2.001036 3D1200000000000F 447DA72C3A0D59E3 44012CB2853E2D1C 41392B7000000000 BBC79CA100000000 429C362D1D220000