Version2.0 2020-07-31T14:36:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(ccc1C(=O)NC[C@@H](COc2ccc(cc2)F)O)OC[C@@H]3CCCO3 C67147459 RHF 6-31G(d) (6D,7F) c1cc(ccc1C(=O)NC[C@@H](COc2ccc(cc2)F)O)OC[C@@H]3CCCO3 C01[X(C21H24F1N1O5)] 150 C1 468 O[C@H](COc1ccc(cc1)F)CNC(=O)c1ccc(cc1)OC[C@@H]1CCCO1 O[C@H](COc1ccc(cc1)F)CNC(=O)c1ccc(cc1)OC[C@@H]1CCCO1 O[C@@H](CNC(=O)c1ccc(OC[C@@H]2CCCO2)cc1)COc3ccc(F)cc3 InChIKey=PGMNAVGDWNTWKY-PXNSSMCTSA-N InChI=1S/C21H24FNO5/c22-16-5-9-19(10-6-16)27-13-17(24)12-23-21(25)15-3-7-18(8-4-15)28-14-20-2-1-11-26-20/h3-10,17,20,24H,1-2,11-14H2,(H,23,25)/t17-,20-/m0/s1 InChI=1/C21H24FNO5/c22-16-5-9-19(10-6-16)27-13-17(24)12-23-21(25)15-3-7-18(8-4-15)28-14-20-2-1-11-26-20/h3-10,17,20,24H,1-2,11-14H2,(H,23,25)/t17-,20-/m0/s1/f/h23H c1cc(ccc1C(=O)NC[C@@H](COc2ccc(cc2)F)O)OC[C@@H]3CCCO3 C01[X(C21H24F1N1O5)] 150 C01 468 O[C@H](COc1ccc(cc1)F)CNC(=O)c1ccc(cc1)OC[C@@H]1CCCO1 O[C@H](CO[C]1[CH][CH][C]([CH][CH]1)F)CNC(=O)[C]1[CH][CH][C]([CH][CH]1)OC[C@@H]1CCCO1 O[C@@H](CNC(=O)[C]1[CH][CH][C]([CH][CH]1)OC[C@@H]2CCCO2)CO[C]3[CH][CH][C](F)[CH][CH]3 InChIKey=PGMNAVGDWNTWKY-PXNSSMCTSA-N InChI=1S/C21H24FNO5/c22-16-5-9-19(10-6-16)27-13-17(24)12-23-21(25)15-3-7-18(8-4-15)28-14-20-2-1-11-26-20/h3-10,17,20,24H,1-2,11-14H2,(H,23,25)/t17-,20-/m0/s1 InChI=1/C21H24FNO5/c22-16-5-9-19(10-6-16)27-13-17(24)12-23-21(25)15-3-7-18(8-4-15)28-14-20-2-1-11-26-20/h3-10,17,20,24H,1-2,11-14H2,(H,23,25)/t17-,20-/m0/s1/f/h23H 2311.1403850577 -1337.3914114 1-A 31436.0729 103 365 468 |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| -26.30459 -20.59730 -20.59252 -20.57643 -20.55476 -20.51608 -15.57691 -11.34261 -11.31721 -11.30737 -11.30533 -11.29991 -11.29486 -11.28768 -11.28301 -11.27391 -11.26476 -11.24649 -11.24523 -11.24441 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|3.985147|5.254141|7.994546|6.698951|4.506310|3.775896|2.930157|4.825100|3.501169|2.165846|1.961120|0.054660|1.708066|2.818147|1.427313|1.341963|1.224706|1.183897|1.238652|1.361740|2.460547|3.566224|24.142620|36.858105| |3.201660|4.088270|5.230770|4.400363|3.340223|2.970557|2.412875|3.993378|2.977588|1.881563|1.741258|0.048729|1.534856|2.566781|1.310532|1.244450|1.142269|1.102011|1.144914|1.249024|2.302253|3.187350|14.327800|12.585723|36.858105| |3.192989|4.112770|4.990644|4.057312|3.164219|2.893937|2.360451|3.888049|2.939760|1.857660|1.734558|0.049015|1.526750|2.568044|1.310282|1.249079|1.145697|1.101574|1.140716|1.243777|2.301234|3.168108|13.490237|8.978049|17.539963|0.500000| |2.613473|3.143517|3.880989|3.589491|2.848497|2.512418|2.110511|3.574022|2.605998|1.680350|1.555054|0.043375|1.391075|2.328789|1.199925|1.140821|1.054680|1.022977|1.063023|1.152383|2.148321|2.824316|9.046877|7.488053|12.438425|0.244308|36.858105| |2.305727|2.733085|3.198737|2.925698|2.414538|2.192347|1.875960|3.166916|2.362150|1.538929|1.442878|0.040188|1.299040|2.192430|1.135074|1.085996|1.007559|0.975771|1.009203|1.088925|2.055765|2.644008|7.203224|5.140601|8.021663|0.185416|12.466636|36.858105| |2.510549|3.018191|3.507684|3.121704|2.565697|2.352278|1.994576|3.322697|2.529082|1.636259|1.537842|0.042634|1.376176|2.322864|1.197867|1.145940|1.059554|1.023180|1.057795|1.144660|2.150041|2.854190|8.012179|5.440637|8.171410|0.178121|8.058546|12.474889|36.858105| |3.062896|3.871026|4.650926|3.882684|3.064732|2.802429|2.304096|3.779653|2.899812|1.840566|1.720903|0.047871|1.519024|2.553374|1.305137|1.244057|1.142421|1.099601|1.138968|1.240717|2.298635|3.200429|11.806922|7.949942|13.522095|0.259923|8.117499|8.126166|13.516335|73.516695| |17.724315|9.025377|5.661794|4.953849|5.652656|8.851412|6.819004|8.561809|9.812894|4.762616|4.357286|0.127590|3.234787|5.205030|2.423952|2.219162|1.913144|1.795146|1.892667|2.190859|3.588652|8.160441|7.649130|3.337430|2.814935|0.079136|2.332146|2.101321|2.286050|4.871364|0.500000| |8.901778|17.743515|8.953133|5.654854|4.969207|5.617471|4.063920|5.929666|5.242795|2.993442|2.804587|0.080663|2.291982|3.815323|1.862530|1.753406|1.556165|1.468893|1.527551|1.714906|2.998120|5.290758|13.523519|4.876320|4.116559|0.119521|3.112833|2.775979|3.098955|7.131475|0.216370|0.500000| |4.956715|5.625511|8.862042|17.766448|8.958030|5.638772|4.146088|7.033682|4.509385|2.724821|2.332740|0.063985|2.010492|3.216714|1.614725|1.486702|1.348595|1.315299|1.398059|1.555530|2.714189|4.133171|12.481037|7.407009|4.674969|0.115112|3.987068|3.141385|3.279175|7.099010|0.107607|0.124083|0.500000| |5.673234|4.969619|5.653014|8.928222|17.751114|8.983721|7.252220|13.617302|6.580085|3.862421|3.027508|0.081194|2.561444|3.928961|1.941768|1.740979|1.562109|1.534615|1.661996|1.885134|3.129728|5.146416|7.456367|3.897886|2.977739|0.077879|2.640374|2.247985|2.356726|4.864412|0.124323|0.107846|0.216515|0.500000| |7.247573|4.853022|3.895618|3.908592|4.899904|7.373646|9.353828|10.928976|26.072085|9.172374|7.507572|0.191217|4.763078|7.034239|3.107291|2.710270|2.277387|2.148368|2.321634|2.791358|4.204336|14.307350|5.542240|2.633393|2.256387|0.061972|1.951830|1.783768|1.933241|3.964397|0.245199|0.118856|0.090340|0.121154|0.500000| |3.972223|3.093114|2.781001|2.986309|3.765463|4.670441|7.231832|13.296457|12.574819|17.623517|8.825223|0.214453|6.873842|8.433334|3.763687|3.034687|2.560172|2.513941|2.869411|3.601701|4.844561|10.133607|4.142314|2.090953|1.817330|0.050002|1.637139|1.492007|1.568994|3.124590|0.116954|0.077137|0.073773|0.106224|0.181779|0.500000| |3.899908|3.071207|2.779655|2.989528|3.746185|4.575198|6.743233|11.571632|12.363637|17.475464|8.825866|0.173838|6.985518|8.400831|3.772842|3.032152|2.563623|2.526297|2.894280|3.636523|4.868630|12.339051|4.149582|2.101672|1.827830|0.049649|1.644920|1.512000|1.612540|3.200550|0.113327|0.076580|0.074095|0.105791|0.202724|0.303050|0.500000| |2.784158|2.320212|2.095347|2.172245|2.544261|2.980649|3.793764|6.717363|6.410489|7.054813|8.883527|0.212661|17.537963|16.521941|7.041649|4.755887|3.784982|3.751943|4.576380|6.747923|6.762243|10.104102|3.261868|1.667885|1.496538|0.041404|1.364255|1.268594|1.333605|2.611268|0.084132|0.060588|0.055046|0.070946|0.117694|0.210175|0.177214|0.500000| |2.766099|2.318679|2.096763|2.168581|2.525990|2.946266|3.682258|6.351360|6.338433|6.840583|8.847327|0.174447|17.490894|16.541320|7.125072|4.814975|3.827392|3.789446|4.615464|6.799264|6.819635|12.537231|3.271380|1.674148|1.504693|0.041296|1.369635|1.282587|1.362742|2.661321|0.083246|0.060650|0.055005|0.070227|0.123127|0.166761|0.206949|0.300890|0.500000| |2.094725|1.856529|1.659578|1.638425|1.798417|2.056036|2.298326|3.854133|3.718180|3.118577|4.113277|0.117021|4.883291|13.512714|8.956671|17.742535|8.908625|5.666294|4.960017|5.662507|9.580918|7.319071|2.694551|1.376719|1.280428|0.035826|1.168316|1.114297|1.178675|2.280979|0.064765|0.051107|0.041910|0.048539|0.077788|0.082195|0.081820|0.119813|0.121154|0.500000| |1.654861|1.498821|1.370708|1.363667|1.480108|1.644823|1.815413|3.122221|2.813349|2.330374|2.799384|0.077829|3.324192|7.585771|5.625802|8.895207|17.739749|8.946107|5.659316|4.948063|16.666965|4.903167|2.255430|1.171390|1.099048|0.030685|1.016132|0.974492|1.024271|1.958110|0.049839|0.041237|0.035416|0.040445|0.057940|0.063133|0.063136|0.087870|0.088766|0.212736|0.500000| |1.671256|1.494151|1.395816|1.432858|1.588716|1.738941|1.991817|3.580074|3.024334|2.654167|2.967060|0.077614|3.884998|7.417487|5.634373|4.959768|5.655052|8.989289|17.740159|8.861476|16.678697|4.816057|2.268321|1.193582|1.103568|0.030477|1.029720|0.977395|1.021758|1.949013|0.049040|0.040054|0.037550|0.044655|0.059666|0.074657|0.075465|0.112597|0.113251|0.107675|0.124749|0.500000| |2.119973|1.841406|1.699613|1.757598|1.997929|2.240750|2.680385|4.816736|4.227570|4.031461|4.664584|0.115339|7.397314|12.447138|8.872248|5.631072|4.950053|5.688485|8.957746|17.763981|9.613136|6.982215|2.709238|1.409726|1.284684|0.035414|1.186705|1.116468|1.172409|2.261463|0.062770|0.048743|0.045464|0.056209|0.081659|0.113551|0.115363|0.225752|0.224540|0.124175|0.107510|0.215332|0.500000| |3.517200|2.885623|2.509065|2.518354|2.912595|3.554445|4.245103|6.585249|8.010274|7.004946|9.775032|0.190067|7.522605|11.355689|4.678742|3.891394|3.107320|2.880936|3.145070|3.975999|5.430160|35.706054|3.873603|1.932293|1.731389|0.047468|1.544144|1.451687|1.571279|3.109991|0.110420|0.076109|0.062365|0.077565|0.184630|0.143181|0.198284|0.149718|0.220030|0.110443|0.076738|0.078095|0.113692|0.500000| |3.822413|4.797075|7.111525|6.805030|4.618503|3.759924|2.949649|4.896966|3.507771|2.181621|1.959998|0.053959|1.713959|2.813117|1.427457|1.337533|1.222354|1.185865|1.244536|1.368113|2.465635|3.578974|16.506213|17.563828|8.920080|0.175479|6.705835|4.913452|5.466431|13.124212|0.088797|0.120585|0.226063|0.113600|0.073227|0.058198|0.059654|0.046379|0.047090|0.037974|0.032418|0.033392|0.039474|0.054410|0.500000| |3.793260|4.764758|7.040000|6.715703|4.571404|3.725111|2.927001|4.920978|3.442347|2.143500|1.926431|0.053917|1.686098|2.772804|1.407649|1.320318|1.207237|1.170880|1.227906|1.348840|2.435902|3.447627|16.545656|17.525401|8.895722|0.209938|6.979407|4.596898|4.444793|10.182289|0.088373|0.120227|0.223266|0.112667|0.070607|0.058309|0.057568|0.046153|0.045763|0.037504|0.032039|0.032949|0.038896|0.051757|0.299442|0.500000| |2.587112|3.052786|3.833692|3.734465|2.957686|2.549815|2.150887|3.678432|2.631241|1.701689|1.561024|0.043250|1.400342|2.331016|1.202485|1.138585|1.053629|1.025909|1.069946|1.160243|2.154852|2.827650|8.494500|7.254994|8.792256|0.174458|17.516366|8.821106|6.866492|11.933392|0.063644|0.081851|0.120147|0.077430|0.054427|0.046097|0.046621|0.038201|0.038488|0.032265|0.028134|0.028864|0.033315|0.043160|0.208356|0.194119|0.500000| |2.482497|2.946028|3.577973|3.354978|2.708664|2.398234|2.033521|3.470194|2.508100|1.625374|1.505734|0.042219|1.351668|2.265922|1.170049|1.113427|1.031132|1.000993|1.039691|1.125166|2.105019|2.712323|8.058567|6.239606|8.702459|0.220463|17.585763|8.655699|5.719751|10.377841|0.061908|0.081039|0.103272|0.070316|0.051811|0.044339|0.044000|0.037014|0.036833|0.031653|0.027614|0.028002|0.032178|0.041060|0.149134|0.183840|0.301408|0.500000| |2.078350|2.408309|2.789742|2.627934|2.211352|2.005072|1.741313|2.966707|2.195965|1.444613|1.354517|0.037601|1.228635|2.074162|1.079019|1.032788|0.961902|0.934447|0.966700|1.039524|1.974326|2.476667|6.013804|4.212286|5.704307|0.135813|8.664242|17.583252|8.700040|10.355898|0.052884|0.067295|0.079087|0.058078|0.045871|0.038999|0.039636|0.033388|0.033816|0.029355|0.025857|0.026078|0.029626|0.037942|0.116946|0.108487|0.217273|0.194097|0.500000| |2.205353|2.609978|2.976205|2.683879|2.247020|2.073942|1.785046|3.007413|2.265492|1.480166|1.398551|0.039173|1.260898|2.139747|1.109261|1.065702|0.989690|0.956316|0.985809|1.061691|2.017111|2.561389|6.661447|4.475065|6.844917|0.185618|8.821589|17.550335|8.817847|12.033896|0.056463|0.074954|0.078512|0.057963|0.047583|0.039938|0.040192|0.034226|0.034452|0.030447|0.026656|0.026490|0.030143|0.038931|0.114004|0.114008|0.174041|0.216845|0.301338|0.500000| |2.444188|2.882558|3.365227|3.096440|2.566320|2.330920|1.990339|3.333726|2.517959|1.636242|1.530674|0.042121|1.374496|2.311859|1.194303|1.139596|1.055102|1.022008|1.059061|1.145524|2.148812|2.844933|7.354326|5.022349|6.437136|0.138981|6.703789|8.778122|17.527478|16.551824|0.061648|0.080563|0.091635|0.066232|0.053373|0.043493|0.045176|0.036966|0.038035|0.032458|0.028292|0.028475|0.032669|0.043797|0.153252|0.115278|0.186533|0.136127|0.219130|0.174285|0.500000| |2.351178|2.799110|3.125550|2.758777|2.324718|2.178655|1.868509|3.101961|2.402726|1.563438|1.485422|0.041250|1.333133|2.265888|1.171135|1.126304|1.042957|1.004528|1.034227|1.116222|2.114124|2.773271|6.941380|4.354670|6.061618|0.149802|5.764858|8.677694|17.598165|16.647194|0.060473|0.081536|0.078750|0.059338|0.051316|0.041537|0.042761|0.035782|0.036656|0.032269|0.028094|0.027714|0.031631|0.042431|0.119597|0.101575|0.138274|0.127164|0.192336|0.219834|0.301232|0.500000| 1335.717447 -7759.199972 2950.861739 -175.911213 -3648.531998 2311.140551 -1337.391447 2.001253 4061FFFFFFFFFFFE 44206BE5847E5E84 43A4684281DB2D61 422D9E3245FFFFFD B399B604819B87C2 44005D37657BF6FB