Version2.0 2020-08-07T20:57:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)CC[NH2+][C@@H]2C3=C([C@@H]([C@H](CC3=O)c4ccco4)n5cncn5)O C04024729 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)CC[NH2+][C@@H]2C3=C([C@@H]([C@H](CC3=O)c4ccco4)n5cncn5)O C01[X(C21H21N4O3)] 141 C1 462 O=C1C[C@H](c2ccco2)[C@H](C(=C1[C@H]1[NH2+]CCc2c1cccc2)O)n1ncnc1 O=C1C[C@H](c2ccco2)[C@H](C(=C1[C@H]1[NH2+]CCc2c1cccc2)O)n1ncnc1 OC1=C([C@H]2[NH2+]CCc3ccccc23)C(=O)C[C@@H]([C@H]1n4cncn4)c5occc5 InChIKey=HNMKGYDXVKLMFB-UIAACRFSSA-O InChI=1S/C21H20N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,23,27H,7-8,10H2/p+1/t15-,19+,20-/m1/s1 InChI=1/C21H20N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,23,27H,7-8,10H2/p+1/t15-,19+,20-/m1/s1/fC21H21N4O3/h23H/q+1 c1ccc2c(c1)CC[NH2+][C@@H]2C3=C([C@@H]([C@H](CC3=O)c4ccco4)n5cncn5)O C01[X(C21H21N4O3)] 141 C01 462 O=C1C[C@H](c2ccco2)[C@H](C(=C1[C@H]1[NH2+]CCc2c1cccc2)O)n1ncnc1 O=C1C[C@H](C2=[CH][CH]=CO2)[C@H](C(=C1[C@H]1[NH2]CC[C]2[C]1[CH][CH][CH][CH]2)O)[N@]1[CH][N][CH][N]1 OC1=C([C@H]2[NH2]CC[C]3[CH][CH][CH][CH][C]23)C(=O)C[C@@H]([C@H]1N4[CH][N][CH][N]4)c5occc5 InChIKey=TVIMMDJHPXCQRY-UIAACRFSSA-N InChI=1S/C21H21N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,27H,7-8,10,23H2/t15-,19+,20-/m1/s1 InChI=1/C21H21N4O3/c26-16-10-15(17-6-3-9-28-17)20(25-12-22-11-24-25)21(27)18(16)19-14-5-2-1-4-13(14)7-8-23-19/h1-6,9,11-12,15,19-20,27H,7-8,10,23H2/t15-,19+,20-/m1/s1 2636.5747208505 -1249.5989519 1-A 11349.7803 99 363 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.76308 -20.71748 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|2.206441|2.505280|2.908633|2.856133|2.431583|2.182755|2.271492|2.394908|4.004603|0.086177|0.083428|3.241035|0.083118|4.370452|4.933894|7.609536|0.197548|12.749144|0.253037|7.610179|4.959420|7.054355|36.858105| |1.915740|2.131947|2.422660|2.407727|2.105893|1.907712|2.007819|2.125449|3.470280|0.074404|0.073274|2.713497|0.070815|3.454147|3.807503|5.249171|0.135909|7.320854|0.193430|5.245142|3.849244|5.835129|14.226716|36.858105| |1.796773|1.997051|2.216451|2.158308|1.909318|1.765020|1.805607|1.877017|2.991316|0.063908|0.062219|2.353559|0.061757|2.897244|3.171644|4.189778|0.117703|5.140831|0.129714|4.192976|3.185790|4.955676|8.580076|13.219767|36.858105| |1.955251|2.205323|2.438473|2.317967|2.029908|1.891379|1.882401|1.929976|3.076971|0.065740|0.062965|2.480274|0.064642|3.078097|3.392346|4.546308|0.137669|5.343593|0.124172|4.555631|3.382401|5.185261|8.773779|8.598216|14.247765|36.858105| |2.247827|2.583423|2.933170|2.771152|2.364839|2.172355|2.162800|2.223382|3.632290|0.077883|0.073887|3.002404|0.077084|3.916125|4.398074|6.387591|0.201485|7.889289|0.160561|6.412813|4.365620|6.358260|14.130832|8.630889|8.623042|14.120889|73.516695| |2.322780|2.703033|3.272315|3.199136|2.613618|2.296159|2.416502|2.662241|4.482345|0.089011|0.096592|3.875310|0.108491|5.210526|7.799068|13.239717|0.263291|7.682520|0.196697|5.012673|4.509352|6.280664|6.354293|5.109592|4.115217|4.226641|9.436505|53.358707| |2.086049|2.363363|2.816658|2.851277|2.397761|2.099581|2.287556|2.577156|4.288965|0.084543|0.095772|3.505048|0.100097|4.436612|5.901038|7.537753|0.160013|6.074798|0.185044|4.193998|3.921923|5.721376|5.247022|4.773851|3.766224|3.618428|7.504455|19.385322|36.858105| |1.888601|2.127055|2.474186|2.468808|2.115070|1.885995|2.019707|2.251093|3.610812|0.070815|0.079745|2.927266|0.085022|3.493897|4.448364|5.331752|0.128071|4.426831|0.129232|3.313094|3.118586|4.709552|4.197019|4.042887|3.418555|3.271232|6.427673|11.981599|14.745736|53.358707| |1.947584|2.228112|2.573962|2.486381|2.112346|1.908971|1.974089|2.155221|3.426897|0.067338|0.073737|2.863819|0.082982|3.420473|4.465974|5.539498|0.145355|4.294028|0.116099|3.272311|3.034935|4.550353|4.212017|3.916937|3.492313|3.499982|6.896093|12.558061|9.211537|19.118043|36.858105| |2.192970|2.564791|3.013141|2.845994|2.359822|2.126370|2.159778|2.333342|3.777502|0.074662|0.079926|3.270807|0.093205|4.084132|5.686423|7.892906|0.220253|5.326530|0.133723|3.945211|3.577311|5.191837|5.095972|4.348663|3.854729|4.076441|8.577650|19.260016|8.729894|11.625917|14.751563|53.358707| |3.109270|3.773797|5.041850|4.924178|3.663773|3.082497|3.226087|3.632304|6.249855|0.114153|0.130137|6.451687|0.204331|8.026354|14.446335|8.139278|0.195964|5.172374|0.134143|4.570210|5.156106|7.211095|3.935840|3.223062|2.780896|2.957814|6.482793|9.873492|5.762304|6.390768|4.873170|8.237599|73.516695| |17.735433|8.900574|5.656244|4.941515|5.629498|8.941010|4.108523|3.254523|4.247720|0.085944|0.074883|3.539540|0.091386|3.080594|2.753702|2.390910|0.068949|2.251413|0.058429|2.569218|2.938354|5.373902|2.004376|1.760608|1.671246|1.818818|3.662573|2.833443|1.881104|2.345075|1.782793|2.710389|4.768505|0.500000| |8.895466|17.736402|8.946563|5.633173|4.934400|5.654994|3.544178|3.107331|4.435091|0.088668|0.079493|4.107915|0.106815|3.822851|3.588789|3.098295|0.093591|2.768780|0.069348|3.119723|3.480544|5.883928|2.448674|2.089241|1.988670|2.221865|4.591428|3.582643|2.281595|2.831380|2.215462|3.485341|6.294690|0.214026|0.500000| |5.669063|8.990303|17.724499|8.877745|5.631825|4.975665|4.068013|3.914931|6.272226|0.121408|0.111794|7.077156|0.177994|6.995884|6.593823|4.905205|0.146618|4.005840|0.097930|4.479159|5.364405|8.131835|3.263106|2.661337|2.431192|2.710867|5.916876|5.243170|3.187881|3.788128|2.957152|4.863073|11.207068|0.124563|0.217412|0.500000| |8.951760|5.658751|4.974591|5.651947|8.928385|17.712271|7.107419|4.628512|5.396132|0.109208|0.091550|4.065313|0.102747|3.268761|2.769184|2.344881|0.064903|2.264786|0.060549|2.610664|3.149786|6.138852|1.972441|1.749065|1.626085|1.729389|3.482487|2.786361|1.898071|2.339467|1.730347|2.591392|4.712095|0.216041|0.124290|0.107902|0.500000| |4.536178|3.990125|4.392545|6.103714|8.878412|6.499382|17.526981|8.904505|9.366038|0.209981|0.145867|5.390424|0.125310|4.165080|3.243729|2.695136|0.071025|2.725463|0.075591|3.228985|4.235309|9.333569|2.285968|2.029913|1.826430|1.898706|3.863856|3.158807|2.201744|2.638991|1.889140|2.811863|5.223636|0.106307|0.090799|0.101864|0.179201|0.500000| |4.728754|3.989254|4.233094|5.687942|8.874870|7.105605|17.587802|8.971416|7.694584|0.145879|0.127326|4.857591|0.125478|3.593193|2.958315|2.435305|0.064733|2.368958|0.065645|2.675331|3.369884|6.745724|2.014953|1.803914|1.638785|1.704197|3.434777|2.935712|2.058949|2.513927|1.809444|2.665853|5.039132|0.112156|0.090790|0.097354|0.212397|0.303946|0.500000| |3.255551|3.112528|3.604062|4.889162|5.513809|4.104410|8.775031|17.628731|12.398503|0.215760|0.227411|5.573180|0.145326|4.190203|3.371057|2.743969|0.069632|2.730747|0.079310|3.012422|3.917664|7.952074|2.258818|2.039835|1.799516|1.828305|3.698432|3.344321|2.428344|2.904264|2.018363|2.932193|5.606466|0.078281|0.073795|0.089838|0.109941|0.218374|0.207778|0.500000| |3.771227|3.683993|4.405589|6.210542|6.680830|4.727414|8.778129|17.612259|12.413768|0.179662|0.217254|7.084331|0.213014|4.635384|3.814623|2.949678|0.075511|2.770258|0.078727|2.984519|3.880350|7.268142|2.276923|2.028543|1.800361|1.851957|3.776009|3.611630|2.582405|3.109429|2.192545|3.206106|6.713779|0.088373|0.085817|0.108252|0.120134|0.173508|0.216446|0.300539|0.500000| |2.668931|2.948729|3.470768|3.624805|3.132106|2.735545|2.967446|3.060466|5.334460|0.126526|0.106598|4.084950|0.095931|5.565100|4.918289|5.507676|0.139278|8.769046|0.213638|17.623183|9.032982|13.569189|6.893378|5.285215|4.235772|4.424977|10.224588|5.604376|3.658044|4.036520|2.883086|4.553532|6.530806|0.066096|0.076634|0.101596|0.068439|0.086721|0.070568|0.080263|0.076481|0.500000| |3.105560|3.634976|4.362751|4.181939|3.418068|3.038323|3.019954|3.026785|5.211112|0.117743|0.100486|4.466934|0.104573|6.381592|5.969672|6.877291|0.200227|8.813552|0.173838|17.526433|9.037906|11.679699|6.939981|4.789752|4.156195|4.862350|12.631709|6.270915|3.732135|4.169785|3.145322|5.263456|7.715646|0.076136|0.096299|0.135299|0.073858|0.085575|0.071912|0.076493|0.077411|0.302605|0.500000| |1.814138|1.995241|2.268035|2.297376|2.030125|1.828248|1.969812|2.113520|3.442762|0.073649|0.073956|2.625757|0.069055|3.282858|3.566947|4.659449|0.115653|6.317646|0.193216|4.648066|3.625723|5.619757|8.825131|17.791761|8.445004|5.855228|10.447743|6.461743|4.859370|5.607141|3.765799|5.405887|5.440744|0.046327|0.053893|0.068352|0.046857|0.055399|0.049297|0.057015|0.056040|0.133562|0.113536|0.500000| |1.634059|1.797721|1.971368|1.926345|1.727046|1.607789|1.646034|1.708778|2.683193|0.057141|0.055929|2.085508|0.055140|2.501362|2.708066|3.423956|0.095794|4.033506|0.106055|3.425062|2.721878|4.335348|5.847848|8.440938|17.810782|8.836752|10.445767|4.702833|3.280428|4.195038|3.124154|4.517835|4.318179|0.042527|0.049838|0.059461|0.041466|0.046311|0.041831|0.045828|0.045663|0.097547|0.094194|0.193257|0.500000| |1.910857|2.154683|2.337255|2.189138|1.932377|1.827462|1.780086|1.803428|2.831900|0.060299|0.057442|2.290670|0.059925|2.773703|3.029141|3.877665|0.121122|4.281844|0.100997|3.885684|3.009449|4.696734|6.034789|5.814604|8.619858|17.843038|16.474015|4.929707|3.110599|3.930529|3.151422|4.959629|4.805177|0.049838|0.061135|0.071983|0.046542|0.049834|0.045066|0.047380|0.048235|0.104730|0.119307|0.123103|0.195161|0.500000| |2.069395|2.309595|2.759684|2.882276|2.450096|2.118791|2.389648|2.744892|4.637334|0.091849|0.106755|3.634334|0.102726|4.584037|5.663393|6.609407|0.137409|6.147400|0.214119|4.327210|4.147733|6.131051|5.050857|4.719772|3.598578|3.373674|6.954084|12.194079|17.792328|12.324482|6.113877|8.086681|9.287262|0.051696|0.061109|0.084772|0.053476|0.064301|0.059450|0.072830|0.075649|0.107416|0.102614|0.141376|0.087824|0.080230|0.500000| |1.812522|2.061700|2.334820|2.237310|1.927928|1.766020|1.802576|1.949612|3.035658|0.059654|0.064826|2.516118|0.073159|2.911048|3.652915|4.314746|0.118514|3.503460|0.094448|2.798206|2.613178|3.999916|3.534005|3.373932|3.147954|3.167337|6.013581|8.369934|6.151565|12.138981|17.818180|12.528594|7.170780|0.046524|0.057516|0.073848|0.044735|0.047911|0.046352|0.050900|0.055359|0.069623|0.076001|0.090218|0.080315|0.081459|0.128649|0.500000| |3.409115|4.142726|5.672934|5.653448|4.115858|3.407357|3.567437|4.054201|6.801305|0.118930|0.138425|7.425770|0.270897|7.558976|9.912491|5.942463|0.150822|4.280247|0.113207|4.041264|4.795816|7.037210|3.349001|2.805718|2.459457|2.609913|5.600649|7.270650|4.593076|5.339808|4.021663|6.423503|35.739971|0.080622|0.105606|0.191091|0.080525|0.087657|0.087262|0.095228|0.121240|0.092607|0.107734|0.074673|0.060465|0.067178|0.120550|0.096478|0.500000| 1248.067144 -8169.951772 3203.497180 -167.786450 -3886.173897 2636.574911 -1249.598987 2.001227 40D1800000000014 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