Version2.0 2020-01-23T15:24:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE NC(=O)[C@@]5(Cc4ccc(OCc2cc(c1ccccc1)nc3ccccc23)c(F)c4)C[C@@H]5C(=O)NO 471515 CHEMBL461220 RHF 6-31G(d) (6D,7F) NC(=O)[C@@]5(Cc4ccc(OCc2cc(c1ccccc1)nc3ccccc23)c(F)c4)C[C@@H]5C(=O)NO C01[X(C28H24F1N3O4)] 174 C1 588 ONC(=O)[C@H]1C[C@]1(Cc1ccc(c(c1)F)OCc1cc(nc2c1cccc2)c1ccccc1)C(=O)N ONC(=O)[C@H]1C[C@]1(Cc1ccc(c(c1)F)OCc1cc(nc2c1cccc2)c1ccccc1)C(=O)N NC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(nc4ccccc34)c5ccccc5)c(F)c2 InChIKey=ZVRPHGZPZLMEPV-PIKZIKFNSA-N InChI=1S/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1 InChI=1/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1/f/h32H,30H2 NC(=O)[C@@]5(Cc4ccc(OCc2cc(c1ccccc1)nc3ccccc23)c(F)c4)C[C@@H]5C(=O)NO C01[X(C28H24F1N3O4)] 174 C01 588 ONC(=O)[C@H]1C[C@]1(Cc1ccc(c(c1)F)OCc1cc(nc2c1cccc2)c1ccccc1)C(=O)N ONC(=O)[C@H]1C[C@]1(Cc1ccc(c(c1)F)OCC1=C[C@H](N[C@H]2[C@H]1C=CC=C2)c1ccccc1)C(=O)N NC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCC3=C[C@H](N[C@@H]4C=CC=C[C@@H]34)c5ccccc5)c(F)c2 InChIKey=APJMNLUACIJOBO-MMCIPDRPSA-N InChI=1S/C28H28FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,20-21,23-24,31,35H,14-16H2,(H2,30,34)(H,32,33)/t20-,21+,23+,24-,28-/m0/s1 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|2.212744|1.630909|2.792119|1.681343|1.793565|2.092742|2.243197|2.674725|3.029179|6.846297|4.427409|6.820876|7.992258|14.715159|7.992691|6.738603|4.542276|3.808581|3.995626|5.260782|53.358707| |2.205341|1.639424|2.797577|1.716037|1.841407|2.154467|2.366165|2.861314|3.143168|7.078561|5.005236|7.884009|7.009280|8.332954|5.229417|4.573847|3.439094|3.006117|3.168562|3.991346|19.147000|36.858105| |1.983205|1.478216|2.533577|1.549702|1.652983|1.897036|2.081923|2.453695|2.605705|5.565324|3.828364|5.118838|4.606396|5.346898|4.008853|3.830985|3.022757|2.621723|2.674940|3.188214|10.926332|13.435609|36.858105| |1.937478|1.453053|2.487454|1.539583|1.645327|1.877147|2.089577|2.451520|2.521159|5.241777|3.674677|4.507981|3.826790|4.056814|3.175905|3.021640|2.491189|2.218364|2.275584|2.659222|7.159830|7.897649|14.019600|36.858105| |2.082896|1.571750|2.675324|1.688517|1.820276|2.096653|2.390265|2.855512|2.865872|5.937014|4.393902|5.083447|3.960560|3.854394|2.983223|2.744189|2.289878|2.088772|2.186461|2.572341|6.254444|6.821523|7.923670|13.474720|36.858105| |2.334113|1.762054|2.979389|1.902439|2.072221|2.447174|2.835393|3.536731|3.598353|7.789294|6.402406|7.567283|5.117474|4.571082|3.366570|2.962747|2.442309|2.255120|2.415800|2.917606|7.019245|7.836441|6.844087|7.919178|14.004862|36.858105| |2.426384|1.815087|3.071969|1.928818|2.095839|2.504698|2.829468|3.566149|3.897926|9.140945|7.499624|13.328851|7.953925|6.921882|4.488422|3.756676|2.963673|2.707926|2.943190|3.718381|10.696466|13.559540|7.819065|6.807526|7.883617|13.423323|36.858105| |5.500722|3.979891|6.149706|4.210859|5.008718|7.948265|6.978183|8.027922|13.678382|14.578787|5.263316|4.071166|4.037564|3.133667|2.875493|2.402733|2.192973|2.287319|2.679485|3.095859|3.657883|2.692510|2.267820|2.171297|2.396320|2.890786|3.160333|36.858105| |5.048263|3.525042|5.636041|3.486749|3.901159|5.281109|4.693673|5.322150|8.157385|12.970755|4.754652|4.066410|4.389925|3.428763|3.269092|2.680973|2.469303|2.636399|3.184441|3.687387|3.867260|2.743262|2.285161|2.138904|2.303658|2.751239|3.118692|14.336957|97.533100| |7.488562|5.356938|7.663021|5.802684|7.458250|13.630682|8.004263|6.885860|7.878005|9.405938|3.978999|3.189672|3.132334|2.558189|2.391138|2.056532|1.910110|1.995905|2.294249|2.564221|3.069839|2.272250|1.967921|1.910412|2.103542|2.471747|2.618191|13.929623|18.404176|36.858105| |6.914475|7.561525|12.191883|12.785057|7.335021|5.945143|5.158843|3.980610|3.541085|5.130820|2.596933|2.190480|2.087981|1.814940|1.702614|1.542771|1.449872|1.478505|1.615480|1.748296|2.292553|1.734050|1.574424|1.575274|1.736699|1.950847|1.955483|3.788735|7.104896|4.720677|36.858105| |7.252208|7.630815|11.732249|12.389343|7.123403|4.941585|4.226005|3.294562|2.964223|4.386418|2.242025|1.924514|1.845856|1.626182|1.538616|1.402210|1.328001|1.359930|1.481710|1.587904|2.065133|1.557573|1.426716|1.429959|1.566536|1.738996|1.737970|3.196765|6.164227|3.994816|12.766138|36.858105| |7.185907|7.552169|13.245626|8.644339|5.392899|4.032187|3.468077|2.830547|2.621584|3.966923|2.031378|1.773910|1.718840|1.529519|1.460680|1.339921|1.277576|1.311365|1.422495|1.510959|1.943894|1.457068|1.339516|1.338252|1.453932|1.602696|1.609266|2.852488|5.673206|3.486870|8.707431|17.726625|0.500000| |5.517001|4.966735|7.770308|7.185966|6.102194|4.347072|4.007798|3.123043|2.729511|4.083046|2.136308|1.833895|1.738805|1.539497|1.447720|1.322902|1.249984|1.274163|1.383142|1.484711|1.974818|1.502469|1.388243|1.404613|1.546461|1.704513|1.678929|2.840327|5.473848|3.434796|7.396432|12.748701|0.242467|36.858105| |4.865107|4.201316|6.536030|6.094540|6.142145|4.604289|4.547738|3.461387|2.909627|4.322405|2.291718|1.941592|1.815082|1.598615|1.487783|1.354948|1.271923|1.290677|1.402465|1.516992|2.059513|1.581696|1.462894|1.490854|1.657704|1.832099|1.783992|2.935229|5.556581|3.492618|6.436153|7.982847|0.161533|15.933196|73.516695| |4.881823|4.172514|6.809308|5.164069|4.500457|3.391778|3.137353|2.561506|2.297006|3.520314|1.855030|1.622566|1.550211|1.389694|1.317322|1.212623|1.153280|1.177253|1.271171|1.352615|1.790415|1.356759|1.262856|1.277369|1.394842|1.520873|1.499220|2.398469|4.754156|2.836449|5.096155|7.959847|0.209778|13.864923|15.042929|53.358707| |3.910302|3.225421|5.357460|3.877056|3.626266|2.902018|2.797051|2.337225|2.083346|3.239841|1.736412|1.527862|1.451534|1.309540|1.237909|1.144494|1.087579|1.105355|1.187767|1.263588|1.700979|1.295628|1.215770|1.237919|1.353005|1.462919|1.428513|2.130644|4.250089|2.451099|3.952088|5.242863|0.138105|8.168243|12.730163|18.900107|73.516695| |26.024710|9.516388|14.024012|5.691909|4.836840|4.175982|3.219040|2.800240|2.893054|4.419978|2.135613|1.906194|1.932332|1.717071|1.691706|1.532147|1.485707|1.572691|1.745246|1.822954|2.120317|1.541438|1.390204|1.352885|1.443058|1.607191|1.678452|3.551011|7.675923|4.518783|4.216694|4.420655|0.128059|3.469075|5.446849|4.346802|4.634560|0.500000| |26.140409|9.228189|10.886040|7.173340|7.178235|5.515962|3.964577|3.273575|3.289849|4.850828|2.333859|2.037097|2.032679|1.783246|1.730402|1.551779|1.489200|1.569160|1.753000|1.858670|2.206220|1.620281|1.458346|1.427947|1.538732|1.724849|1.787125|4.060662|8.264043|5.618155|4.636550|5.045253|0.133550|4.108431|6.575041|4.969413|5.242071|0.312150|0.500000| |6.657116|5.466498|7.542776|8.938936|17.677848|9.005205|7.443100|4.825811|4.001032|5.553442|2.803561|2.307188|2.168135|1.865495|1.732963|1.548846|1.448654|1.484765|1.642775|1.794473|2.357712|1.797564|1.628480|1.638159|1.825080|2.065143|2.052203|4.229496|7.532968|5.608295|6.779109|7.066421|0.143570|7.326410|15.014603|6.921970|7.427418|0.108383|0.149724|0.500000| |9.890399|6.773789|8.460965|8.785221|17.546962|8.870119|5.837330|4.266742|3.950163|5.526427|2.684032|2.257026|2.183689|1.883850|1.782270|1.585627|1.497676|1.557817|1.741274|1.885050|2.347788|1.757178|1.580329|1.566089|1.718103|1.943987|1.979386|4.635644|8.517346|6.790553|5.438448|5.837424|0.134060|5.234590|9.090970|5.755839|6.117582|0.148230|0.264752|0.307182|0.500000| |4.723685|3.829700|5.833006|5.207525|7.060071|8.944953|17.715625|8.946955|5.656376|7.437969|3.890438|2.974272|2.657652|2.220117|1.990492|1.757229|1.607841|1.622907|1.798982|2.017429|2.819477|2.207694|1.978761|2.016041|2.319794|2.703351|2.623330|5.006403|8.349060|5.668191|5.229984|4.417627|0.098623|4.487545|9.748034|4.669477|5.533747|0.081864|0.100407|0.229505|0.150292|0.500000| |3.728575|2.903152|4.654542|3.436302|4.103010|5.633184|8.936703|17.760292|8.916380|12.411089|7.342785|4.656332|3.783402|2.979240|2.526106|2.173692|1.927032|1.913307|2.137555|2.492563|3.771987|3.061238|2.646680|2.702688|3.251779|4.102729|3.933358|5.673283|9.600994|4.962415|3.512772|2.958968|0.071266|2.888079|5.782108|3.266926|3.979279|0.067557|0.077581|0.115287|0.099002|0.217795|0.500000| |3.125849|2.404332|4.015559|2.647602|2.917683|3.736121|4.584429|6.759540|7.132298|16.579161|17.540048|8.912574|5.957285|4.315102|3.358862|2.823270|2.394602|2.309459|2.572014|3.131078|5.431388|4.608726|3.688663|3.658143|4.493766|6.473655|6.737336|4.801861|9.495297|3.809174|2.741781|2.324960|0.058325|2.214885|4.242974|2.600492|3.185249|0.058588|0.063540|0.078953|0.073361|0.113262|0.224176|0.500000| |3.071733|2.297086|3.760316|2.534186|2.916998|3.734640|4.581364|6.749447|7.128153|16.590379|17.541416|8.914545|5.926230|4.301688|3.346664|2.759049|2.352433|2.301042|2.606414|3.199232|5.419856|4.608199|3.691085|3.667651|4.520953|6.543064|6.768583|4.803254|9.506981|3.809425|2.520089|2.214261|0.055429|2.150850|4.156969|2.546080|3.138181|0.057437|0.063952|0.079705|0.075404|0.113219|0.223660|0.301229|0.500000| |3.063584|2.231500|3.753626|2.279704|2.474538|3.068413|3.207186|4.018711|5.381710|14.659038|7.042754|9.060428|17.815846|8.771737|6.939778|4.693561|3.801777|3.812732|4.749953|7.000296|7.773627|5.031678|3.661095|3.158215|3.294690|4.131949|5.647715|4.814183|12.649941|3.580406|2.228754|1.962366|0.050788|1.825997|3.364851|2.208904|2.677250|0.059251|0.062118|0.064104|0.065892|0.077206|0.106675|0.153981|0.152306|0.500000| |2.028009|1.486968|2.583745|1.497648|1.562822|1.780984|1.848355|2.115122|2.389739|5.084294|2.991344|3.860673|4.728217|7.119261|8.939573|17.760064|8.920573|5.644185|4.961499|5.662031|10.280358|5.067958|4.403575|3.365627|2.957605|3.118644|3.929272|2.249574|5.520715|1.940078|1.497813|1.360291|0.036084|1.289429|2.354930|1.609735|1.992942|0.040297|0.040896|0.041596|0.042105|0.047586|0.059223|0.078037|0.075221|0.116269|0.500000| |1.906239|1.382781|2.419438|1.367356|1.412152|1.579593|1.599979|1.778811|2.002152|4.082970|2.290690|2.724547|3.261355|4.118631|5.631765|8.940537|17.713351|8.907346|5.651932|4.960453|5.357143|3.096788|2.828648|2.357010|2.145261|2.245259|2.660831|1.962939|4.903911|1.733366|1.354983|1.245619|0.033397|1.175509|2.123786|1.482569|1.831878|0.038391|0.038336|0.037378|0.038482|0.041275|0.048903|0.060080|0.058660|0.088073|0.215330|0.500000| |2.067981|1.474295|2.571881|1.434516|1.483133|1.653506|1.637601|1.797302|2.053997|4.115593|2.207559|2.524794|3.063966|3.554902|4.926626|5.642898|8.900149|17.713195|8.913241|5.643369|4.284280|2.576260|2.300023|1.981216|1.870941|2.000554|2.348881|2.086810|5.383101|1.851204|1.397240|1.293465|0.034821|1.211901|2.173603|1.532399|1.880429|0.042026|0.041623|0.038838|0.040912|0.041869|0.048392|0.057056|0.056856|0.088395|0.124083|0.214542|0.500000| |2.497977|1.751356|3.010082|1.696570|1.781455|2.022030|1.974731|2.183193|2.585382|5.227377|2.670332|3.005544|3.801530|4.096483|5.630584|4.958066|5.649527|8.913392|17.715761|8.930529|4.545299|2.763547|2.365150|2.055316|2.000147|2.209767|2.635732|2.698397|7.332708|2.336578|1.621981|1.497205|0.040048|1.393505|2.500608|1.748122|2.126823|0.050572|0.050569|0.046062|0.049527|0.049545|0.057572|0.066907|0.068495|0.118244|0.107668|0.124123|0.214630|0.500000| |2.790448|1.977301|3.343503|1.964765|2.113851|2.502005|2.505521|2.910599|3.631045|8.040643|4.013919|4.786840|7.015926|6.951143|8.880168|5.643631|4.962426|5.660838|8.968044|17.734196|6.560173|3.887968|3.071697|2.618995|2.600520|3.014454|3.831531|3.629752|10.053921|2.929268|1.883565|1.708067|0.044910|1.593812|2.900595|1.966049|2.389029|0.055155|0.056875|0.054668|0.057991|0.061642|0.076750|0.094725|0.099871|0.242401|0.124191|0.107679|0.124462|0.217184|0.500000| |1.866831|1.386607|2.386182|1.442114|1.528867|1.737579|1.881405|2.181200|2.324822|4.891728|3.225386|4.183033|4.035719|4.947648|3.989260|4.044365|3.202983|2.711233|2.693530|3.139484|10.137303|8.906606|17.740730|8.943968|5.616214|4.939157|5.613633|2.068223|4.745908|1.810404|1.461387|1.331910|0.034928|1.294347|2.411681|1.612280|2.028623|0.036551|0.038085|0.041748|0.040816|0.049728|0.064419|0.086253|0.086233|0.091852|0.134557|0.084852|0.066267|0.065686|0.081968|0.500000| |1.797365|1.348205|2.315319|1.425948|1.516265|1.708037|1.889217|2.175294|2.215044|4.499688|3.056235|3.593656|3.161853|3.375636|2.774126|2.709180|2.286563|2.037590|2.063507|2.358662|5.779180|5.618885|9.006645|17.717758|8.831416|5.650621|4.918036|1.937100|4.294267|1.728993|1.461130|1.335419|0.034844|1.317401|2.482272|1.640703|2.086877|0.034964|0.036800|0.042087|0.040202|0.051073|0.066239|0.085193|0.085381|0.074690|0.084072|0.061065|0.051138|0.052099|0.064174|0.214596|0.500000| |2.013522|1.525754|2.597872|1.650280|1.777350|2.023906|2.321190|2.724714|2.658436|5.320311|3.833071|4.116596|3.295847|3.174993|2.556080|2.377242|2.028556|1.868814|1.950216|2.254652|4.966811|4.925456|5.651697|8.826158|17.719710|9.007823|5.614495|2.236185|4.778680|1.998345|1.706773|1.546930|0.039842|1.541566|2.953587|1.896607|2.420249|0.038697|0.041386|0.049990|0.046514|0.063668|0.087095|0.111418|0.112165|0.078871|0.070617|0.053245|0.047011|0.050101|0.063566|0.123758|0.213758|0.500000| |2.477480|1.883108|3.163972|2.065862|2.273142|2.710040|3.241361|4.135294|4.013677|8.412388|7.220619|6.873002|4.634829|3.933302|3.012228|2.639550|2.224036|2.091682|2.260286|2.702513|5.661089|5.591078|4.937882|5.640439|9.048555|17.726929|8.792010|3.118401|6.459879|2.679632|2.129819|1.887366|0.047879|1.861131|3.596211|2.240205|2.816701|0.047000|0.050997|0.063498|0.058651|0.086626|0.140826|0.217229|0.221748|0.109540|0.075762|0.056851|0.051976|0.058285|0.078980|0.107303|0.124421|0.218310|0.500000| |9.617688|6.139389|8.555527|5.814385|6.807886|8.800465|5.653205|4.962421|5.651848|7.660104|3.342994|2.813345|2.838530|2.377585|2.278672|1.977756|1.865180|1.972844|2.268455|2.482391|2.851046|2.080602|1.815526|1.752934|1.902758|2.201021|2.344311|9.079121|16.910478|17.748653|4.469847|3.957448|0.099174|3.318185|5.788802|3.823775|4.266079|0.159435|0.197499|0.139190|0.191948|0.123818|0.107743|0.088802|0.088804|0.090524|0.051522|0.047125|0.051303|0.065155|0.078435|0.046884|0.044373|0.050246|0.065258|0.500000| |5.683205|5.525960|8.889681|8.709133|6.997431|6.244928|6.099815|4.560649|3.823040|5.479747|2.824409|2.336969|2.185141|1.886019|1.745124|1.577129|1.469728|1.488048|1.624670|1.774672|2.395912|1.833983|1.666159|1.680766|1.875207|2.116840|2.093820|3.879484|7.090959|4.665350|17.737164|8.705278|0.172624|7.015467|12.766789|6.442228|6.936604|0.097886|0.110540|0.199826|0.140470|0.183914|0.113621|0.084264|0.076669|0.064152|0.042747|0.038132|0.038877|0.044996|0.053118|0.042669|0.043203|0.051451|0.065087|0.115987|0.500000| 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