Version2.4 2021-05-24T16:13:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1[C@H](CC(=O)[O-])NC(=O)[C@@H]2CC(=O)N(C2)c3ccc4c(c3)OCCO4)F C13257590 RHF 6-31G(d) (6D,7F) c1cc(ccc1[C@H](CC(=O)[O-])NC(=O)[C@@H]2CC(=O)N(C2)c3ccc4c(c3)OCCO4)F C01[X(C22H20F1N2O6)] 147 C1 505 [O-]C(=O)C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2 [O-]C(=O)C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2 [O-]C(=O)C[C@H](NC(=O)[C@H]1CN(C(=O)C1)c2ccc3OCCOc3c2)c4ccc(F)cc4 InChIKey=NYTYYNGNMDONIH-PBHICJAKSA-M InChI=1S/C22H21FN2O6/c23-15-3-1-13(2-4-15)17(11-21(27)28)24-22(29)14-9-20(26)25(12-14)16-5-6-18-19(10-16)31-8-7-30-18/h1-6,10,14,17H,7-9,11-12H2,(H,24,29)(H,27,28)/p-1/t14-,17+/m1/s1 InChI=1/C22H21FN2O6/c23-15-3-1-13(2-4-15)17(11-21(27)28)24-22(29)14-9-20(26)25(12-14)16-5-6-18-19(10-16)31-8-7-30-18/h1-6,10,14,17H,7-9,11-12H2,(H,24,29)(H,27,28)/p-1/t14-,17+/m1/s1/fC22H20FN2O6/h24H/q-1 c1cc(ccc1[C@H](CC(=O)[O-])NC(=O)[C@@H]2CC(=O)N(C2)c3ccc4c(c3)OCCO4)F C01[X(C22H20F1N2O6)] 147 C01 505 [O-]C(=O)C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2 O=C([C@@H]1CC(=O)N(C1)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)N[C@H]([C]1[CH][CH][C]([CH][CH]1)F)C[C]([O])=O [O]C(=O)C[C@H](NC(=O)[C@H]1CN([C]2[CH][CH][C]3OCCO[C]3[CH]2)C(=O)C1)[C]4[CH][CH][C](F)[CH][CH]4 InChIKey=JYTOSLDAFNHHFV-PBHICJAKSA-N InChI=1S/C22H20FN2O6/c23-15-3-1-13(2-4-15)17(11-21(27)28)24-22(29)14-9-20(26)25(12-14)16-5-6-18-19(10-16)31-8-7-30-18/h1-6,10,14,17H,7-9,11-12H2,(H,24,29)/t14-,17+/m1/s1 InChI=1/C22H20FN2O6/c23-15-3-1-13(2-4-15)17(11-21(27)28)24-22(29)14-9-20(26)25(12-14)16-5-6-18-19(10-16)31-8-7-30-18/h1-6,10,14,17H,7-9,11-12H2,(H,24,29)/t14-,17+/m1/s1/f/h24H 2902.4049593783 -1502.327961 1-A 20612.1814 112 393 505 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|2.853465|2.427247|2.187730|2.217628|2.527897|2.942065|3.465598|0.099368|2.984518|2.527850|4.514564|3.981377|5.988125|5.906886|10.110542|8.027874|0.163467|8.162179|13.933536|14.784921|53.358707| |3.233245|2.657978|2.356010|2.390951|2.783251|3.355636|4.171663|0.115434|3.633057|2.932477|5.089916|4.595866|7.854956|7.576112|10.834583|12.329315|0.243981|7.900401|8.092364|9.658584|17.837840|36.858105| |2.410596|2.094680|1.931285|1.980427|2.239989|2.523704|2.949238|0.086437|2.631480|2.314249|4.181842|3.686440|4.768713|4.321976|7.726509|5.116780|0.116389|5.138220|7.720088|11.676591|18.373615|7.620953|36.858105| |2.212044|1.961403|1.835698|1.888006|2.107318|2.317241|2.629888|0.078249|2.335668|2.109446|3.880262|3.366770|4.078935|3.648102|6.925795|4.015986|0.093246|4.290671|6.362940|11.675425|10.583607|5.088188|13.645906|36.858105| |1.931520|1.734373|1.643453|1.698738|1.881649|2.032077|2.289210|0.068196|2.086986|1.928131|3.556398|3.115171|3.448045|2.947831|5.532472|3.165034|0.076545|3.284764|4.376941|8.103965|7.003328|3.912592|7.933559|13.819111|36.858105| |1.823241|1.634308|1.549721|1.605391|1.782393|1.924450|2.190126|0.064788|2.049087|1.902728|3.477356|3.106817|3.286047|2.727762|4.961230|2.949202|0.073136|2.940247|3.713006|6.550215|6.171172|3.738352|6.826005|7.914146|13.758929|36.858105| |1.930675|1.709783|1.606953|1.662520|1.862473|2.039660|2.367063|0.069320|2.242285|2.051429|3.695164|3.356029|3.618669|2.980103|5.239279|3.311962|0.082786|3.173603|3.934278|6.551113|7.024591|4.466225|7.910205|6.880999|7.990995|13.780312|36.858105| |2.211258|1.926247|1.784976|1.837992|2.079688|2.328343|2.750007|0.079927|2.560254|2.273475|4.060034|3.676508|4.373496|3.713226|6.375362|4.341545|0.105565|4.061532|5.207951|8.072797|10.730917|6.571769|13.742479|7.948975|6.918747|7.933762|13.750508|36.858105| |1.786490|1.589271|1.498658|1.551481|1.732496|1.887062|2.186600|0.063423|2.130089|1.969335|3.512344|3.272196|3.297860|2.623312|4.532466|2.889064|0.074675|2.713323|3.177812|5.278213|5.434349|3.770098|5.243580|4.614103|5.230662|7.959772|14.000662|8.086542|73.516695| |1.617110|1.454496|1.386654|1.441920|1.599003|1.713940|1.960300|0.057230|1.921684|1.816673|3.269209|3.039072|2.883413|2.266715|3.981168|2.423217|0.062936|2.303561|2.661066|4.531924|4.345983|3.009172|4.039979|3.888589|4.689350|7.086716|8.203896|5.316651|24.122583|36.858105| |1.527190|1.386651|1.325299|1.372115|1.507103|1.606225|1.806180|0.052780|1.744748|1.652658|2.994963|2.758430|2.651580|2.111937|3.771533|2.258039|0.058283|2.218229|2.607668|4.591748|4.122136|2.737782|3.873275|4.037337|5.300663|8.199050|7.074103|4.680859|14.181767|12.573962|36.858105| |1.623964|1.472364|1.408595|1.461507|1.608544|1.713272|1.925294|0.056858|1.826310|1.725847|3.160687|2.847648|2.830215|2.297400|4.183044|2.438419|0.061689|2.431012|2.945870|5.274075|4.659178|2.963057|4.585655|5.231957|8.033693|13.968939|7.941395|5.206732|12.049053|7.974573|13.587629|73.516695| |5.295135|8.146081|14.213169|8.125255|5.290024|4.633407|3.378536|0.087350|2.989711|2.864605|5.122936|4.677665|4.077930|2.786579|5.057147|2.383250|0.066154|2.292663|2.023978|3.392308|2.623349|2.043514|1.722840|1.654678|1.495385|1.411108|1.453465|1.598146|2.419577|1.267920|1.219633|2.298948|97.533100| |17.734748|8.973569|5.702135|4.966199|5.659300|8.918183|6.878183|0.145216|5.196958|3.876684|6.379039|5.976844|10.312529|6.163221|9.325000|4.910090|0.145659|4.208991|3.267190|5.048776|4.237808|3.614778|2.568103|2.315660|2.002524|1.893498|2.024739|2.351552|3.325563|1.675184|1.578844|2.976720|9.616530|0.500000| |8.834600|17.724520|8.970623|5.651533|4.952199|5.600122|4.042636|0.097531|3.436709|2.976597|5.087252|4.812244|5.318345|3.596981|6.188354|3.113745|0.089317|2.983370|2.475484|4.055826|3.148276|2.512456|1.995545|1.871588|1.657545|1.562173|1.632509|1.836218|2.702764|1.391090|1.332183|2.507622|16.674413|0.214692|0.500000| |4.965784|5.655403|8.958257|17.729680|8.871408|5.605668|4.079433|0.111590|3.627312|3.801351|7.296912|5.972099|4.439090|2.965059|5.517193|2.426032|0.065786|2.258435|2.054075|3.415743|2.741332|2.143811|1.828133|1.761638|1.602771|1.517551|1.560915|1.705689|2.600065|1.371271|1.309109|2.476731|16.644972|0.107769|0.124687|0.500000| |5.678640|4.954144|5.673082|8.911481|17.745932|8.948222|7.098681|0.211133|5.992748|6.704166|14.796727|8.917451|6.360277|3.988534|7.387113|3.038572|0.080908|2.667688|2.440177|3.941793|3.371735|2.715245|2.236692|2.114648|1.906822|1.815286|1.893168|2.094849|3.141498|1.641842|1.541129|2.925137|9.573490|0.124529|0.107556|0.212967|0.500000| |4.406778|3.399788|3.126936|3.435729|4.475988|5.507869|8.896819|0.208755|17.476514|8.944750|11.672547|12.433308|10.335781|5.225955|7.758594|4.265577|0.121058|3.214075|2.903736|4.408854|4.387750|4.064390|2.860309|2.484612|2.223965|2.215257|2.471607|2.846680|4.208017|2.112200|1.887202|3.489304|5.789785|0.123713|0.082813|0.083985|0.128582|0.500000| |5.728004|4.312657|3.879246|4.185134|5.428586|6.984881|8.765499|0.174542|17.535034|8.761451|10.599859|13.490900|9.200734|4.585135|6.929018|3.763165|0.111109|2.979106|2.597593|4.017681|3.727446|3.324243|2.405518|2.138055|1.917017|1.886552|2.063941|2.348835|3.512330|1.784065|1.627006|3.006045|6.979349|0.155689|0.102704|0.098815|0.144180|0.302412|0.500000| |5.844483|4.119611|3.428754|3.471262|4.328713|6.177460|9.035576|0.184613|7.631441|4.720488|7.374696|7.095856|26.092645|9.480131|10.873559|7.618167|0.241681|4.897919|3.916444|5.644359|5.688902|5.745399|3.353908|2.822084|2.413409|2.340802|2.619411|3.172325|4.317231|2.108655|1.923036|3.598229|6.271158|0.196340|0.102871|0.081737|0.111283|0.224251|0.203415|0.500000| |3.999750|3.409440|2.896828|2.773276|3.065721|3.718106|3.895586|0.104993|3.086372|2.549675|4.528999|3.985673|6.893725|7.306644|13.120448|8.664933|0.187795|17.648357|8.932560|12.620826|8.235394|5.756997|4.274904|3.837016|3.003206|2.656946|2.790273|3.424882|4.279182|2.091454|2.033885|3.980278|5.680108|0.127339|0.092623|0.067807|0.078258|0.085401|0.081856|0.127369|0.500000| |3.289290|2.839678|2.426311|2.321296|2.549902|3.060519|3.304140|0.087393|2.812564|2.320433|4.026229|3.718797|5.910380|5.578854|8.795908|8.741489|0.223233|17.539420|9.014409|12.128304|8.814267|6.432181|4.491481|3.788266|3.003454|2.740037|2.970947|3.734840|4.604697|2.199899|2.127341|4.082013|4.846840|0.106856|0.078743|0.057500|0.066048|0.080445|0.076179|0.120172|0.300970|0.500000| |2.915522|2.437281|2.160317|2.173491|2.492376|2.971863|3.612111|0.097695|3.318637|2.704154|4.610983|4.345770|6.561237|5.631962|8.169644|8.751023|0.227241|6.424448|6.403139|8.338733|12.330523|17.530309|6.568412|4.470309|3.622171|3.612045|4.476506|6.547710|7.009996|3.075779|2.761866|5.159029|4.265132|0.091181|0.064874|0.054467|0.067496|0.104353|0.086695|0.142918|0.132820|0.167834|0.500000| |3.235842|2.638178|2.377118|2.467362|2.933141|3.509439|4.606333|0.131827|4.088975|3.304617|5.763936|5.107561|8.365215|7.430510|10.864708|8.654947|0.190024|5.764766|5.999898|7.934027|12.392157|17.601901|7.005270|4.874404|3.903863|3.827758|4.641926|6.639442|7.074502|3.190543|2.824330|5.423249|4.607880|0.097868|0.068108|0.061668|0.081234|0.132197|0.100139|0.166439|0.130642|0.132964|0.301569|0.500000| |2.286489|2.041949|1.912520|1.958570|2.170224|2.377873|2.644452|0.078846|2.301400|2.079581|3.851922|3.303308|4.081030|3.722586|7.361794|4.007807|0.092031|4.542448|6.945039|14.458595|9.661388|4.680505|8.897496|17.825902|8.960158|5.648902|4.964643|5.656819|6.516194|3.208137|3.361239|7.532869|3.886862|0.066228|0.054218|0.050742|0.060089|0.066816|0.058671|0.077243|0.117316|0.109467|0.111931|0.121983|0.500000| |1.811392|1.646074|1.572679|1.626054|1.783831|1.901703|2.106449|0.062880|1.920039|1.796091|3.335368|2.910772|3.118229|2.640799|5.029681|2.775868|0.067814|2.923762|3.782994|7.275391|5.661463|3.273225|5.636990|8.925223|17.730179|8.995208|5.686842|4.976859|7.516137|4.069068|4.841134|13.160496|3.243869|0.051756|0.043788|0.042912|0.050283|0.056184|0.049164|0.060388|0.076241|0.074784|0.084374|0.090673|0.215201|0.500000| |2.275787|1.966145|1.808704|1.857426|2.111001|2.390314|2.862601|0.081666|2.721745|2.380835|4.173740|3.876269|4.629364|3.821124|6.268969|4.600323|0.115948|4.058018|4.811106|7.198192|9.718017|7.307440|8.837351|5.627809|4.980593|5.682071|9.047230|17.765455|13.375684|4.892626|4.086705|7.522749|3.630963|0.067896|0.052102|0.047668|0.058897|0.085770|0.069779|0.096015|0.093576|0.105685|0.229904|0.208129|0.123677|0.108017|0.500000| |1.525542|1.377553|1.313780|1.362701|1.504712|1.610136|1.832436|0.053019|1.819664|1.726484|3.082455|2.919336|2.684879|2.080906|3.620651|2.228042|0.058814|2.110925|2.385544|4.057526|3.829723|2.719293|3.407070|3.234188|3.740267|5.134092|5.937795|4.373848|16.894227|17.617014|8.827034|10.165162|2.712390|0.043935|0.036709|0.036060|0.042865|0.055593|0.047311|0.055069|0.053370|0.056646|0.078581|0.079601|0.076224|0.092654|0.118565|0.500000| |1.646845|1.479037|1.418851|1.487895|1.657922|1.765134|2.030122|0.059933|1.997683|1.911698|3.469769|3.189819|2.943685|2.298582|4.068677|2.399627|0.062011|2.254249|2.584271|4.379535|4.222482|2.957472|3.874046|3.775813|4.519101|6.441365|7.026536|4.914413|16.551478|17.542962|8.885733|12.804941|2.912446|0.047036|0.039062|0.039422|0.047700|0.061086|0.051056|0.059357|0.057363|0.059075|0.082174|0.089383|0.087575|0.110783|0.125762|0.299757|0.500000| |1.486549|1.353597|1.287928|1.323883|1.446939|1.548391|1.730115|0.050076|1.669908|1.570603|2.827036|2.630374|2.560999|2.043303|3.623861|2.221205|0.057770|2.209321|2.595110|4.605894|4.047638|2.678670|3.749835|3.857887|4.885402|7.000468|6.417847|4.501272|12.822034|8.893019|17.529719|16.551101|2.674535|0.042923|0.036326|0.035025|0.040827|0.050054|0.043603|0.051922|0.056017|0.059703|0.076358|0.075092|0.090135|0.124209|0.111037|0.213178|0.173992|0.500000| |1.424693|1.302060|1.252326|1.299306|1.420347|1.500261|1.674263|0.048990|1.625572|1.557679|2.832587|2.612660|2.426272|1.914692|3.435838|2.017966|0.052376|1.983913|2.295528|4.067061|3.554363|2.391263|3.224197|3.404307|4.359015|5.935505|5.129204|3.736179|10.166434|8.830515|17.613573|16.896802|2.604778|0.040682|0.034754|0.034621|0.040477|0.048568|0.042184|0.048807|0.051134|0.052912|0.066660|0.068783|0.081535|0.117258|0.093049|0.209471|0.212926|0.299736|0.500000| 1500.350218 -9353.386894 3643.173698 -194.870192 -4404.733171 2902.405168 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