Version2.1 2020-12-16T22:25:46Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(c(c1)Cl)Cl)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccc5c(c4)OCO5 C03011148 RHF 6-31G(d) (6D,7F) c1cc(c(c(c1)Cl)Cl)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccc5c(c4)OCO5 C01[X(C21H16Cl2F3N4O3)] 141 C1 535 O=C(C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccc2c(c1)OCO2)Nc1cccc(c1Cl)Cl O=C(C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccc2c(c1)OCO2)Nc1cccc(c1Cl)Cl FC(F)(F)[C@H]1C[C@@H]([NH+]=C2C=C(NN12)C(=O)Nc3cccc(Cl)c3Cl)c4ccc5OCOc5c4 InChIKey=NYPHEPWCSOACGO-CXAGYDPISA-O InChI=1S/C21H15Cl2F3N4O3/c22-11-2-1-3-12(19(11)23)28-20(31)14-8-18-27-13(7-17(21(24,25)26)30(18)29-14)10-4-5-15-16(6-10)33-9-32-15/h1-6,8,13,17,29H,7,9H2,(H,28,31)/p+1/t13-,17-/m1/s1 InChI=1/C21H15Cl2F3N4O3/c22-11-2-1-3-12(19(11)23)28-20(31)14-8-18-27-13(7-17(21(24,25)26)30(18)29-14)10-4-5-15-16(6-10)33-9-32-15/h1-6,8,13,17,29H,7,9H2,(H,28,31)/p+1/t13-,17-/m1/s1/fC21H16Cl2F3N4O3/h27-28H/q+1 c1cc(c(c(c1)Cl)Cl)NC(=O)C2=CC3=[NH+][C@H](C[C@@H](N3N2)C(F)(F)F)c4ccc5c(c4)OCO5 C01[X(C21H16Cl2F3N4O3)] 141 C01 535 O=C(C1=CC2=[NH+][C@H](C[C@@H](N2N1)C(F)(F)F)c1ccc2c(c1)OCO2)Nc1cccc(c1Cl)Cl O=C([C]1[CH][C]2[N@]([NH]1)[C@H](C[C@@H]([NH]2)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C(F)(F)F)N[C]1[CH][CH][CH][C]([C]1Cl)Cl FC(F)(F)[C@H]1C[C@@H](N[C]2[CH][C](NN12)C(=O)N[C]3[CH][CH][CH][C](Cl)[C]3Cl)[C]4[CH][CH][C]5OCO[C]5[CH]4 InChIKey=POZNRQWJHZQCHI-CXAGYDPISA-N InChI=1S/C21H16Cl2F3N4O3/c22-11-2-1-3-12(19(11)23)28-20(31)14-8-18-27-13(7-17(21(24,25)26)30(18)29-14)10-4-5-15-16(6-10)33-9-32-15/h1-6,8,13,17,27,29H,7,9H2,(H,28,31)/t13-,17-/m1/s1 InChI=1/C21H16Cl2F3N4O3/c22-11-2-1-3-12(19(11)23)28-20(31)14-8-18-27-13(7-17(21(24,25)26)30(18)29-14)10-4-5-15-16(6-10)33-9-32-15/h1-6,8,13,17,27,29H,7,9H2,(H,28,31)/t13-,17-/m1/s1/f/h28H 3636.7959745581 -2463.9992928 1-A 25050.7735 127 408 535 |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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.93714 -104.91156 -26.48113 -26.47596 -26.47564 -20.70232 -20.70081 -20.68658 -15.83788 -15.81983 -15.76083 -15.74739 -11.64552 -11.52497 -11.52017 -11.47980 -11.46339 -11.44116 -11.43431 -11.41270 -11.41145 -11.40578 -11.40518 -11.40474 -11.40270 -11.39317 -11.36592 -11.35418 -11.34987 -11.34632 -11.34011 -11.33786 -11.33715 -10.67054 -10.64487 -8.13983 -8.13666 -8.13638 -8.11430 -8.11071 -8.11070 -1.87871 -1.77614 -1.77421 -1.60769 -1.59173 -1.55676 -1.48142 -1.45178 -1.41006 -1.35195 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|2.836729|3.571008|3.918921|3.190735|2.633974|2.521554|17.622377|24.977418|7.261204|7.912940|12.822369|14.314620|8.635411|8.709440|7.516926|0.126941|4.600340|0.104585|5.117422|7.589719|0.183735|19.003828|53.358707| |2.031034|2.373271|2.457652|2.135941|1.876506|1.838906|13.144168|16.886891|3.981972|3.611801|6.607189|4.496510|4.121865|5.188846|6.162783|0.101757|4.903449|0.114843|7.575963|12.501752|0.249701|10.577191|8.686841|36.858105| |1.794126|2.053756|2.110589|1.868925|1.667226|1.639421|11.848617|14.846985|3.329485|2.908310|5.323003|3.464090|3.282062|4.037276|5.183377|0.088315|4.414919|0.107651|6.691950|8.220801|0.205529|7.223686|6.124740|14.547614|97.533100| |2.209678|2.605279|2.640812|2.249809|1.980764|1.966504|13.680999|17.334662|4.250809|3.974903|7.692023|4.684319|3.959591|4.563995|5.192925|0.088916|3.898653|0.092374|5.172026|8.121511|0.206170|9.124572|9.408004|14.361204|20.070825|97.533100| |2.047740|2.389844|2.463920|2.139574|1.883976|1.850991|13.182722|16.839740|3.970261|3.583616|6.578566|4.376477|4.059889|4.945943|5.907075|0.099218|4.479591|0.110812|6.589392|8.093809|0.162973|9.207836|7.872562|14.492420|20.046127|20.130308|97.533100| |1.736964|1.977581|2.178886|2.031463|1.772039|1.659194|13.003664|17.621380|3.525329|2.832584|4.613686|3.617397|4.193273|5.716909|10.376296|0.183638|12.505149|0.248367|7.448934|5.963162|0.177305|7.159791|5.401193|4.131550|8.847923|7.876889|8.076727|36.858105| |1.844859|2.107563|2.347240|2.195360|1.901463|1.767870|13.931194|19.217187|3.818555|3.034140|4.873874|3.854380|4.430943|5.615553|8.920812|0.168377|7.463241|0.159031|5.434407|5.289721|0.169376|6.957314|5.613129|3.754591|7.853727|7.636981|7.257053|13.813133|36.858105| |1.709650|1.922758|2.117584|2.007468|1.767107|1.649668|13.113084|17.503956|3.346472|2.610006|4.268147|3.133203|3.443917|4.013570|6.028737|0.119190|4.949962|0.117377|4.043168|4.019003|0.130866|5.198258|4.512747|3.114642|6.766260|6.553040|6.051722|7.831237|13.552887|36.858105| |1.529870|1.701430|1.848305|1.759746|1.570912|1.478218|11.756210|15.210042|2.871143|2.237755|3.723105|2.634246|2.861406|3.339341|5.113902|0.101160|4.458643|0.112099|3.764247|3.564578|0.113891|4.415434|3.829282|2.877274|6.508373|5.971680|5.637972|6.926885|8.073151|13.994484|36.858105| |1.465480|1.629444|1.761184|1.670562|1.494406|1.411835|11.174949|14.370429|2.737666|2.151165|3.599943|2.552509|2.792263|3.358602|5.348884|0.104221|5.087138|0.133603|4.277181|3.749632|0.116170|4.463083|3.756657|3.035725|7.041267|6.080492|5.995791|8.039797|6.979563|7.934188|13.716807|36.858105| |1.542078|1.729646|1.877515|1.766425|1.567167|1.478563|11.630542|15.203220|2.960524|2.354355|3.916802|2.872870|3.210860|4.076224|6.912733|0.130035|7.618490|0.200591|5.878993|4.631007|0.138098|5.354133|4.278762|3.575337|8.201519|6.853641|7.084147|13.505404|7.882768|6.742856|7.917971|13.994796|36.858105| |1.330575|1.464206|1.567876|1.495982|1.353675|1.285654|10.200784|12.792260|2.398812|1.871992|3.167192|2.167916|2.334700|2.727627|4.235826|0.083594|3.858884|0.105878|3.446944|3.061159|0.093164|3.666482|3.171765|2.614409|6.203176|5.304159|5.248818|5.197726|4.695139|5.415287|8.549812|14.168855|7.808799|73.516695| |1.300065|1.422187|1.520900|1.460577|1.328562|1.261610|10.068260|12.496697|2.305668|1.782217|3.018814|2.029866|2.163863|2.456363|3.708858|0.074162|3.196198|0.086096|2.881394|2.684068|0.082592|3.300955|2.936989|2.323869|5.450455|4.851078|4.668454|4.201337|4.213831|5.351387|8.572746|8.573228|5.353816|23.938760|36.858105| |1.411172|1.551388|1.670538|1.603289|1.449096|1.369677|10.944297|13.785495|2.548230|1.966498|3.306012|2.250260|2.400779|2.710319|4.044490|0.080999|3.404856|0.088466|3.012207|2.897311|0.091240|3.622916|3.243271|2.451437|5.624427|5.186642|4.864447|4.671738|5.205542|7.789579|14.159349|8.551554|5.411613|14.909666|13.482656|73.516695| |17.741001|8.963201|5.665030|4.968706|5.668667|8.960543|31.813465|27.426417|5.662923|3.780216|7.227936|2.908825|2.529698|2.182791|2.597141|0.051853|1.710965|0.044326|1.741322|1.952356|0.053051|3.028222|3.566071|1.951045|3.908572|4.809300|4.433802|1.627827|1.718354|1.601372|1.444724|1.388595|1.457592|2.254194|1.239674|2.381141|0.500000| |8.933361|17.834424|8.929951|5.639493|4.953819|5.649888|27.441276|31.498835|9.602293|6.994119|15.118066|4.512913|3.570684|2.968305|3.362323|0.065789|2.168098|0.055050|2.237101|2.602948|0.069900|4.217680|5.353150|2.597875|5.012430|6.564526|5.895852|2.027512|2.146649|1.949823|1.729881|1.664281|1.773402|2.656803|1.445693|2.797387|0.216283|0.500000| |8.901554|5.633200|4.944284|5.655754|8.957073|17.764018|54.674618|31.566642|4.923096|3.064288|5.377253|2.502377|2.301554|1.978270|2.411310|0.049223|1.581293|0.041392|1.568580|1.714754|0.046797|2.651577|3.011482|1.672573|3.389871|4.011506|3.789889|1.518928|1.612333|1.517144|1.370337|1.310651|1.366205|2.135967|1.182522|2.273053|0.214724|0.124142|0.500000| |4.295698|5.759862|9.331506|7.611920|4.903389|4.076188|30.142145|64.432964|26.078402|9.542692|10.852451|7.715317|7.177730|4.707920|5.115213|0.104912|2.976490|0.074382|2.827268|3.193902|0.085004|5.715511|6.890943|2.840883|5.382877|6.637194|6.347478|2.752057|3.010738|2.616295|2.221920|2.109822|2.286242|3.265655|1.765298|3.484581|0.098283|0.144030|0.092438|0.500000| |2.847527|3.480058|4.399706|4.012939|3.112363|2.731579|21.545865|37.845023|8.513636|6.132188|8.025240|8.661049|17.823436|8.589280|8.923621|0.192642|4.388504|0.107899|3.855900|4.124613|0.105052|7.972713|7.990650|3.369071|6.286672|7.292473|7.581040|3.780508|4.021130|3.222019|2.696980|2.618949|2.968387|3.935310|2.068962|4.072661|0.069783|0.094623|0.066009|0.224208|0.500000| |1.837737|2.117696|2.273514|2.050035|1.792550|1.713810|12.865060|17.011236|3.698700|3.139369|5.310432|4.067144|4.445922|6.355793|9.574719|0.148458|8.863205|0.225137|17.585140|8.888844|0.173464|9.558957|6.559774|7.163216|13.958230|10.971175|17.097680|5.495837|4.274527|3.329962|3.138329|3.539185|4.652501|5.291244|2.520319|4.614848|0.048357|0.062003|0.043456|0.077049|0.105226|0.500000| |1.688866|1.924987|2.051284|1.866116|1.648348|1.581233|11.932860|15.490599|3.282463|2.753614|4.717319|3.457436|3.675668|5.026462|7.715656|0.125785|8.851536|0.210449|17.639899|8.911387|0.216144|7.770028|5.653991|6.817475|16.456388|10.730316|12.884242|7.024129|5.025393|3.985091|3.924605|4.690020|6.526732|6.832956|3.116288|5.634931|0.044680|0.056259|0.040347|0.068317|0.088493|0.301920|0.500000| |2.868751|3.602825|3.754194|3.017078|2.545907|2.498425|16.936267|22.796583|6.578685|7.237249|14.157765|9.205394|6.061064|6.117311|5.991981|0.103657|3.920060|0.091799|4.569627|6.772775|0.167330|12.519598|25.933714|6.891922|10.723575|19.817824|14.095700|3.449832|3.533908|2.954139|2.569509|2.534469|2.847285|3.875655|2.027168|3.940478|0.074960|0.114543|0.061182|0.121744|0.127449|0.122277|0.107611|0.500000| |2.050659|2.376019|2.696551|2.504547|2.129659|1.961625|15.429242|22.140215|4.505675|3.581548|5.587993|4.714416|5.592876|6.929388|10.034181|0.190395|6.850110|0.144431|5.171249|5.457059|0.170042|8.074460|6.641980|3.830844|7.660961|7.999800|7.474498|8.914368|17.733875|8.952170|5.732187|5.008714|5.609130|6.603239|3.445873|7.440176|0.052535|0.066961|0.049230|0.100309|0.138623|0.116701|0.125420|0.111407|0.500000| |1.756170|1.968248|2.173138|2.074300|1.828801|1.702186|13.610299|18.133737|3.405581|2.618737|4.274328|3.067522|3.311952|3.664834|5.250385|0.105621|4.036944|0.097271|3.428316|3.548044|0.114832|4.759854|4.329077|2.836178|6.105882|6.156239|5.552079|5.592470|8.785263|17.752928|8.949752|5.636449|4.886817|7.774563|4.643775|12.199417|0.045590|0.055109|0.043496|0.074076|0.087215|0.080670|0.092783|0.079179|0.214793|0.500000| |1.468830|1.640576|1.768910|1.664876|1.485530|1.407525|11.048514|14.249582|2.769610|2.203938|3.697254|2.663213|2.959898|3.735411|6.336003|0.119235|7.043176|0.213076|5.898957|4.342345|0.123193|4.955704|3.969875|3.509771|8.262727|6.593113|7.144000|8.742078|5.602390|4.884714|5.637478|8.981699|17.720839|12.302710|4.664185|7.790110|0.038718|0.046824|0.036240|0.059081|0.076368|0.136135|0.194314|0.074431|0.123039|0.106411|0.500000| |1.254547|1.367827|1.450639|1.389256|1.270535|1.214133|9.617838|11.765025|2.185154|1.695108|2.900088|1.910683|2.004817|2.259703|3.345244|0.066247|2.861468|0.076772|2.677331|2.537696|0.078439|3.092882|2.784837|2.249290|5.354355|4.739873|4.503821|3.621054|3.629026|4.469671|6.404290|6.406181|4.473671|16.556281|17.674128|16.559935|0.033387|0.038760|0.031696|0.046106|0.053008|0.065509|0.081283|0.054045|0.084769|0.111964|0.112467|0.500000| |1.243801|1.353385|1.449887|1.404081|1.282121|1.214272|9.795323|12.090072|2.184576|1.671447|2.822328|1.889414|2.026956|2.270435|3.442576|0.070092|2.904034|0.079845|2.587945|2.396791|0.072345|3.007259|2.695044|2.091219|4.862289|4.377891|4.270321|3.691129|3.700920|4.560598|6.539825|6.540638|4.562638|16.544879|17.647726|16.547856|0.032925|0.038020|0.031706|0.046640|0.054538|0.064053|0.076616|0.051633|0.086343|0.113898|0.114402|0.296963|0.500000| 2461.350502 -13058.733464 4748.103345 -251.515961 -6100.795579 3636.796236 -2463.999342 2.001076 40D2480000000008 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