Version2.2 2021-02-21T10:34:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C C10215906 RHF 6-31G(d) (6D,7F) CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C C01[X(C23H22N2O3S1)] 147 C1 483 CCOc1cccc2c1O[C@H](N1[C@@H]2CC(=N1)c1ccccc1O)c1sccc1C CCOc1cccc2c1O[C@H](N1[C@@H]2CC(=N1)c1ccccc1O)c1sccc1C CCOc1cccc2[C@H]3CC(=NN3[C@@H](Oc12)c4sccc4C)c5ccccc5O InChIKey=DNLGNANDJKVQJH-JPYJTQIMSA-N InChI=1S/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1 InChI=1/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1 CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C C01[X(C23H22N2O3S1)] 147 C01 483 CCOc1cccc2c1O[C@H](N1[C@@H]2CC(=N1)c1ccccc1O)c1sccc1C CCO[C]1[CH][CH][CH][C]2[C]1O[C@@H](C1=[C]([CH]=CS1)C)N1[C@@H]2CC(=N1)[C]1[CH][CH][CH][CH][C]1O CCO[C]1[CH][CH][CH][C]2[C]1O[C@H](N3N=C(C[C@H]23)[C]4[CH][CH][CH][CH][C]4O)c5sccc5C InChIKey=DNLGNANDJKVQJH-JPYJTQIMSA-N InChI=1S/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1 InChI=1/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1 2947.6652951487 -1614.7245764 1-A 12537.8783 107 376 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.95932 -20.58720 -20.58662 -20.57286 -15.60053 -15.59996 -11.33047 -11.30364 -11.29963 -11.29467 -11.28930 -11.28686 -11.27899 -11.25471 -11.25314 -11.24831 -11.24366 -11.24179 -11.24107 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1784.48 1798.85 1831.33 1844.11 1870.81 1872.64 1888.47 1907.60 1911.59 1961.27 1971.86 1985.42 1998.17 2016.66 2061.16 2064.12 2094.62 2099.52 2140.34 2166.14 2173.28 2191.90 2217.64 2223.97 2231.91 2260.64 2281.33 2342.42 2343.26 2346.63 2351.45 2362.63 2363.86 2367.06 2380.57 2395.46 2400.74 2421.66 2553.88 2574.64 2576.51 2612.18 2622.26 2728.43 4605.10 4608.45 4628.78 4640.43 4661.68 4672.81 4722.98 4725.21 4745.23 4756.52 4771.25 4824.95 4839.25 4840.72 4858.90 4860.58 4868.46 4880.39 4889.99 4905.97 4944.46 5674.82 0.440438 0.463784 0.464728 0.385163 -1614.284138 -1614.260792 -1614.259848 -1614.339413 2.668623D-04 MUNgauss RevisionA2.1 retrievium 21-Feb-2021 DUDE CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C C10215906 RHF 6-31G(d) (6D,10F) C1 406.135115 |X|Y|Z| 86.908868 59.005725 38.769002 58.364345 24 6 7 8 16 20 2 1 1 |36.858105| |12.574114|36.858105| |8.085271|13.556925|73.516695| |5.237645|7.996715|25.176656|36.858105| |4.403735|6.703752|14.016866|13.824009|36.858105| |3.336253|4.498178|9.233123|7.926630|13.655469|36.858105| |2.979113|3.787328|8.217289|6.854129|7.939416|13.894898|36.858105| |3.197240|3.971930|9.396023|7.876947|6.849748|7.930457|13.623032|36.858105| |4.083820|5.236577|14.530657|13.546018|7.933267|6.891717|7.955465|13.839684|36.858105| |4.115420|4.756288|13.008275|8.096810|5.272371|4.626029|5.213305|7.958073|14.060147|73.516695| |3.214707|3.546004|8.526360|5.276958|4.021870|3.849271|4.592269|6.889367|8.091395|24.095618|36.858105| |3.124616|3.292978|7.649698|4.404394|3.428463|3.235407|3.711620|5.097098|5.970237|17.166838|17.668948|0.500000| |2.733204|3.058384|6.999884|4.585131|3.792218|3.911600|5.038638|7.703992|6.917099|14.358018|13.290100|0.260812|53.358707| |2.665501|3.106473|7.007149|5.002705|4.431146|5.017395|7.507460|12.547625|7.602451|11.827090|7.734971|0.158213|17.640949|36.858105| |2.446719|2.824916|6.194825|4.317770|3.980877|4.596431|6.675585|8.903689|5.989368|9.533601|6.452248|0.136357|12.387261|17.627552|0.500000| |2.353914|2.700254|5.813013|3.988688|3.737047|4.312104|6.050061|7.460461|5.291628|8.522959|5.254696|0.124246|11.156250|12.392839|0.243183|36.858105| |2.426715|2.710589|5.866136|3.818902|3.406548|3.638812|4.599624|5.884329|5.016484|9.029556|5.627581|0.144798|11.861263|8.111028|0.164249|12.594859|36.858105| |2.636812|2.900572|6.469862|4.095224|3.448246|3.517397|4.338975|5.987970|5.649176|11.621835|8.137059|0.218018|18.608122|8.211722|0.166553|8.269139|15.102289|53.358707| |2.209570|2.422020|5.040937|3.165128|2.907794|3.069469|3.641389|4.226015|3.817555|6.869142|4.059061|0.111046|7.197806|5.040483|0.114273|7.196479|12.934041|10.777909|36.858105| |1.997256|2.202018|4.461068|2.820907|2.708004|2.940535|3.448976|3.717296|3.268737|5.626919|3.255847|0.087383|5.571068|4.272696|0.101835|6.278113|7.668280|7.107836|13.630901|36.858105| |1.823405|1.979161|3.915723|2.415094|2.340195|2.498725|2.814097|2.962414|2.700192|4.699548|2.687407|0.073632|4.360457|3.268531|0.080521|4.319267|5.062538|5.372004|7.851125|13.833124|36.858105| |1.810156|1.928026|3.795345|2.282458|2.174297|2.258100|2.494311|2.674284|2.529751|4.532428|2.588237|0.072899|4.074662|2.915909|0.071930|3.622683|4.469811|5.107571|6.829458|7.992869|13.703533|36.858105| |1.958844|2.065008|4.120340|2.445258|2.266910|2.308095|2.555692|2.834777|2.748899|5.088844|2.927590|0.084656|4.575370|3.114619|0.075638|3.760631|5.037190|6.036548|7.876728|6.911555|7.926896|13.833492|36.858105| |2.180362|2.323245|4.774107|2.871324|2.597637|2.644013|3.005007|3.477276|3.359452|6.341735|3.718068|0.107949|6.050645|3.949595|0.092572|4.854136|7.575104|8.921157|13.574851|7.925206|6.824941|7.921675|13.682874|36.858105| |2.327519|2.428593|5.047617|2.947228|2.582878|2.555144|2.869557|3.418989|3.470346|6.970013|4.150780|0.128479|6.389647|3.846982|0.090507|4.295853|6.519504|9.574731|7.898010|5.215679|4.619742|5.303883|8.206458|14.275552|73.516695| |2.972490|3.246443|7.452305|4.543519|3.660677|3.551944|4.149695|5.626751|6.144351|13.900066|12.551399|0.247715|10.701410|6.173814|0.173652|4.245186|4.142286|7.101451|3.177227|2.695494|2.278441|2.183819|2.407964|2.921892|5.650132|36.858105| |3.177357|3.416457|7.661119|4.431089|3.603574|3.376173|3.706959|4.632842|5.323792|11.261207|7.311495|0.171173|6.990080|4.552056|0.130052|3.360060|3.258539|5.292018|2.632685|2.294934|1.985400|1.914931|2.090922|2.465661|4.747155|14.082091|36.858105| |2.631654|2.790759|5.885201|3.422376|2.977996|2.885570|3.152122|3.695788|3.923277|7.690606|5.010859|0.124690|5.554119|3.776303|0.114024|2.923711|2.783144|4.359608|2.303651|2.052771|1.796899|1.729600|1.865780|2.160006|4.103836|8.232336|13.190177|36.858105| |2.290189|2.438470|5.106691|3.043924|2.706432|2.715281|3.059429|3.579921|3.582600|6.941608|4.824547|0.120891|5.812397|3.933508|0.124135|3.080575|2.896572|4.506722|2.383988|2.129882|1.856030|1.776893|1.910397|2.216057|4.178022|7.679393|8.169776|14.209451|36.858105| |2.337835|2.522992|5.440964|3.340116|2.913826|2.978477|3.534052|4.407121|4.232441|8.454763|6.811125|0.163511|8.817270|5.456120|0.175427|4.072101|3.834116|6.206075|3.000497|2.606797|2.213431|2.104611|2.287733|2.734535|5.169840|10.914027|7.407052|7.492109|11.072294|388.023441| |4.046399|4.255971|9.583277|5.004052|3.926190|3.430730|3.527074|4.244613|5.346922|11.178036|5.823758|0.145273|5.672130|3.818199|0.104186|2.953411|2.919484|4.650530|2.432944|2.136772|1.875060|1.824290|1.991726|2.317105|4.476485|7.394900|12.630131|7.447689|5.107550|33.389803|36.858105| |17.577361|8.861784|12.940469|4.868826|4.018636|3.130129|2.860057|3.119003|3.987168|7.419407|3.325696|0.090315|3.748253|2.645450|0.068340|2.297252|2.361073|3.545667|2.127165|1.913146|1.741838|1.730182|1.878759|2.100443|4.024207|3.174785|3.521513|2.901762|2.467924|17.538092|4.748403|0.500000| |17.582049|8.867366|12.969823|4.900387|4.029668|3.143218|2.880770|3.152137|4.028228|7.508065|3.292853|0.091217|3.818032|2.677739|0.067333|2.400999|2.540626|3.783416|2.341152|2.093536|1.919594|1.928697|2.111954|2.351397|4.522479|2.942305|3.057494|2.521196|2.227192|16.492598|3.771137|0.301016|0.500000| |17.552154|8.876280|10.253639|4.242657|3.847567|3.002695|2.655039|2.770612|3.382519|5.950820|2.720995|0.073685|3.232401|2.343029|0.060409|2.106395|2.157399|3.140030|1.995024|1.830467|1.690639|1.680075|1.800663|1.973251|3.707785|2.556459|2.731105|2.333968|2.051778|14.748504|3.381749|0.300436|0.300290|0.500000| |8.846412|17.538270|16.529110|7.066650|6.774264|4.585257|3.742796|3.777474|4.748150|7.462149|3.268306|0.083194|3.877805|2.956572|0.076565|2.551238|2.496026|3.601864|2.222894|2.048649|1.843661|1.781942|1.888121|2.111336|3.886760|3.129972|3.384609|2.828699|2.449143|17.579140|4.243068|0.212183|0.173418|0.212479|0.500000| |8.846037|17.543622|16.543071|7.148428|6.817995|4.622502|3.785901|3.832199|4.810247|7.541355|3.233512|0.083811|3.951248|2.998905|0.075092|2.693364|2.708721|3.848189|2.468785|2.273541|2.057440|2.000152|2.124032|2.365029|4.326694|2.903780|2.964022|2.471134|2.211899|16.514147|3.499488|0.173361|0.212059|0.212657|0.300974|0.500000| |4.688532|7.450497|12.539401|8.931806|17.766935|8.919108|5.663910|4.943922|5.634466|7.555305|3.348887|0.082006|4.275378|3.546720|0.090627|3.107727|2.891680|3.975225|2.552084|2.410189|2.131522|1.998883|2.072125|2.326334|4.120147|3.117164|3.154048|2.674124|2.419252|18.061459|3.528382|0.115327|0.115056|0.118294|0.228394|0.226159|0.500000| |2.979355|3.901574|7.449818|5.651699|8.911408|17.722828|8.955650|5.636810|4.962225|6.522119|3.175340|0.076119|4.436681|4.085340|0.107853|3.716487|3.145407|4.073639|2.747460|2.711157|2.350285|2.114912|2.126546|2.383687|4.055515|3.000534|2.895104|2.559445|2.430695|18.600704|2.942044|0.077512|0.077681|0.076685|0.113423|0.113893|0.216271|0.500000| |2.551378|3.129784|6.516343|4.941069|5.642342|8.961206|17.702748|8.884264|5.657570|7.474583|3.974668|0.091494|6.234246|6.970697|0.188253|6.319828|4.448964|5.462848|3.591792|3.546134|2.882066|2.497905|2.505983|2.908343|4.830576|3.696545|3.286551|2.912704|2.914438|24.008771|3.051399|0.068455|0.068910|0.064286|0.086688|0.087551|0.124454|0.215582|0.500000| |2.090349|2.358630|4.960525|3.306324|3.153617|3.632151|4.868185|5.553523|4.190061|6.986699|4.471226|0.109140|9.058288|8.726503|0.224147|17.537557|8.900197|8.892325|6.259105|5.928410|4.208935|3.491613|3.543212|4.402012|6.896700|3.875902|3.101266|2.802594|3.044288|28.751957|2.682177|0.057144|0.058996|0.052512|0.062685|0.065106|0.074766|0.090242|0.149365|0.500000| |2.348864|2.738469|5.779732|4.042021|3.995150|4.844182|6.872683|7.215399|5.049168|7.639442|4.348248|0.104318|8.025123|8.672883|0.188806|17.632255|8.739666|8.273699|6.512837|6.519485|4.508273|3.641659|3.628209|4.459076|6.820345|3.622599|3.009036|2.638426|2.727399|24.262905|2.736175|0.062786|0.066261|0.058876|0.072123|0.077475|0.092301|0.117859|0.212067|0.301124|0.500000| |1.966406|2.198126|4.446380|2.873293|2.824798|3.175548|3.814645|3.963833|3.331193|5.544870|3.206816|0.083720|5.556283|4.589349|0.111224|7.225158|7.120145|6.590772|8.911201|17.731713|9.000111|5.679320|4.973147|5.639747|7.462978|2.714481|2.315900|2.087017|2.175669|18.893245|2.142219|0.052391|0.056528|0.050183|0.057474|0.063035|0.069412|0.082098|0.113424|0.196812|0.230436|0.500000| |1.697560|1.845314|3.602692|2.224164|2.196726|2.369403|2.638762|2.698381|2.445420|4.198209|2.388551|0.064936|3.822019|2.932199|0.073849|3.799693|4.126722|4.503731|5.607954|8.934006|17.732210|8.870462|5.638704|4.928157|6.515611|2.071580|1.827729|1.671998|1.727947|14.440459|1.731470|0.045023|0.049283|0.044079|0.048173|0.053479|0.056109|0.063011|0.076291|0.105246|0.113256|0.216929|0.500000| |1.677989|1.772330|3.437892|2.045968|1.965123|2.031363|2.207763|2.333620|2.227883|3.988136|2.265703|0.064000|3.488405|2.505732|0.062846|3.019973|3.569145|4.227667|4.929041|5.668345|8.896429|17.712897|8.972103|5.644856|7.621396|1.947292|1.731408|1.577431|1.617118|13.405276|1.660868|0.044543|0.049621|0.043634|0.045685|0.051191|0.050796|0.053432|0.061537|0.081787|0.084945|0.124655|0.213642|0.500000| |1.907512|1.976486|3.904570|2.270196|2.094503|2.100919|2.289350|2.536310|2.515383|4.730428|2.712709|0.079943|4.096468|2.745547|0.067546|3.172788|4.112720|5.251292|5.638067|4.974024|5.627417|8.886568|17.739723|8.987106|13.508601|2.256593|1.983997|1.776747|1.810756|15.212298|1.906635|0.050932|0.057537|0.048905|0.050105|0.056323|0.053736|0.053949|0.061932|0.083527|0.084740|0.107900|0.123668|0.214517|0.500000| |2.495733|2.622776|5.597213|3.291432|2.815260|2.774452|3.167807|3.928797|4.028686|8.434163|5.219902|0.166372|8.157475|4.536853|0.104329|4.869812|7.788437|13.667353|7.733142|4.958093|4.152920|4.434468|6.070353|10.045615|35.464151|3.778727|3.079426|2.610476|2.658352|24.046399|2.859577|0.067982|0.075468|0.061335|0.065468|0.072011|0.069153|0.067747|0.082263|0.119288|0.115968|0.115905|0.093686|0.101191|0.153473|0.500000| |2.567969|2.685034|5.481039|3.118652|2.771022|2.659522|2.819820|3.187056|3.404911|6.514728|4.000171|0.102318|4.547329|3.166578|0.094581|2.535649|2.420026|3.718729|2.048872|1.848757|1.638153|1.582031|1.696928|1.936740|3.665524|5.734456|8.594581|17.726975|8.927986|37.808811|6.785915|0.079612|0.067490|0.064069|0.076905|0.065779|0.070694|0.066621|0.072714|0.067732|0.064809|0.052211|0.042622|0.040385|0.045151|0.063867|0.500000| |2.040607|2.158538|4.414945|2.622267|2.389605|2.422996|2.704970|3.060525|3.010698|5.705945|3.840605|0.098815|4.856210|3.368572|0.106872|2.754794|2.581070|3.919474|2.170623|1.969089|1.733658|1.659550|1.769625|2.024722|3.784521|5.400750|5.656067|8.785127|17.781540|55.384700|4.055339|0.060780|0.055130|0.051464|0.060565|0.054938|0.060147|0.061379|0.073056|0.077221|0.068506|0.056043|0.045172|0.042230|0.046733|0.065936|0.204051|0.500000| |4.196458|4.636393|10.101655|5.408878|4.400538|3.780020|3.749083|4.306516|5.342278|9.847912|4.895810|0.118768|5.137462|3.689284|0.101993|2.866380|2.755793|4.247422|2.311932|2.067064|1.817299|1.752690|1.888577|2.176116|4.120423|5.956185|8.885749|6.460676|4.589056|29.469662|17.528856|0.135845|0.103974|0.098628|0.136360|0.104117|0.111065|0.090278|0.089281|0.072269|0.075363|0.058203|0.046993|0.044465|0.050008|0.072184|0.175724|0.104731|0.500000| |3.773542|3.739704|7.831498|3.979521|3.268050|2.889101|2.938609|3.421765|4.125703|8.530630|4.631735|0.123508|4.747731|3.175579|0.087466|2.556109|2.556396|4.034275|2.182115|1.930333|1.717408|1.685337|1.839459|2.111038|4.099266|5.729342|8.929562|6.949835|4.760615|29.364159|17.543374|0.126635|0.097980|0.089775|0.104286|0.086404|0.084231|0.070643|0.072321|0.065580|0.066067|0.053498|0.044225|0.042958|0.049406|0.071848|0.198213|0.108998|0.302374|0.500000| |4.860531|5.036943|12.248530|5.846389|4.258249|3.579003|3.646024|4.503464|6.177614|14.264473|6.492796|0.166701|6.028160|3.948730|0.102912|3.086647|3.143810|5.093468|2.623768|2.271663|1.991117|1.951220|2.153557|2.525153|4.946988|6.863600|8.794828|5.506724|4.244884|30.396499|17.689089|0.159587|0.128604|0.107549|0.131396|0.112300|0.105579|0.083973|0.085967|0.076314|0.079631|0.062580|0.050687|0.049164|0.057382|0.088398|0.137821|0.095987|0.302584|0.300855|0.500000| 1613.218514 -9687.186396 3702.182942 -190.605192 -4562.390132 2947.665507 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