Version2.0 2020-07-18T04:10:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Jun-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)[C@@H]3C[C@@H](CN3S(=O)(=O)c4ccccc4[N+](=O)[O-])O)N2 C12541920 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)[C@@H]3C[C@@H](CN3S(=O)(=O)c4ccccc4[N+](=O)[O-])O)N2 C01[X(C22H19N5O8S1)] 159 C1 582 N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])O N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])O O[C@H]1C[C@H](N(C1)[S](=O)(=O)c2ccccc2[N+]([O-])=O)C(=O)OCC(=O)C(C#N)=C3Nc4ccccc4N3 InChIKey=VOALXTNGMFLMQL-UGSOOPFHSA-N InChI=1S/C22H19N5O8S/c23-10-14(21-24-15-5-1-2-6-16(15)25-21)19(29)12-35-22(30)18-9-13(28)11-26(18)36(33,34)20-8-4-3-7-17(20)27(31)32/h1-8,13,18,24-25,28H,9,11-12H2/t13-,18-/m0/s1 InChI=1/C22H19N5O8S/c23-10-14(21-24-15-5-1-2-6-16(15)25-21)19(29)12-35-22(30)18-9-13(28)11-26(18)36(33,34)20-8-4-3-7-17(20)27(31)32/h1-8,13,18,24-25,28H,9,11-12H2/t13-,18-/m0/s1 c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)[C@@H]3C[C@@H](CN3S(=O)(=O)c4ccccc4[N+](=O)[O-])O)N2 C01[X(C22H19N5O8S1)] 159 C01 582 N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])O N#C[C]([C]1[NH][C]2[C]([CH][CH][CH][CH]2)N1)[C](=O)COC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])O [O]N([O])[C]1[CH][CH][CH][CH][C]1[S](=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)[C](C#N)[C]3N[C]4[CH][CH][CH][CH][C]4N3 InChIKey=VOALXTNGMFLMQL-UGSOOPFHSA-N InChI=1S/C22H19N5O8S/c23-10-14(21-24-15-5-1-2-6-16(15)25-21)19(29)12-35-22(30)18-9-13(28)11-26(18)36(33,34)20-8-4-3-7-17(20)27(31)32/h1-8,13,18,24-25,28H,9,11-12H2/t13-,18-/m0/s1 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1.00783 1.00783 8512.0747 50585.3274 51802.1722 0.99998 0.00568 0.00191 -0.00565 0.99989 -0.01356 -0.00199 0.01355 0.99991 1 0.01018 0.00171 0.00167 0.21202 0.03568 0.03484 6.99 13.43 24.19 36.39 45.85 59.55 66.63 90.89 107.72 123.05 124.89 143.74 166.28 169.95 179.39 191.56 222.75 225.20 236.37 273.10 293.67 313.09 316.82 395.63 404.12 404.71 427.81 445.03 462.58 488.79 511.05 520.85 527.33 549.51 580.61 626.58 644.55 670.07 679.83 711.42 728.16 761.86 782.61 793.69 850.34 857.33 864.93 875.77 905.48 917.88 927.73 936.31 961.00 976.58 980.42 1044.68 1057.56 1084.55 1145.27 1177.01 1187.34 1187.68 1193.13 1217.79 1222.95 1226.65 1251.18 1295.08 1303.61 1367.46 1383.79 1385.98 1395.82 1400.98 1443.98 1451.36 1496.60 1518.13 1571.43 1579.72 1585.96 1592.56 1597.04 1603.15 1633.47 1641.09 1646.73 1683.45 1706.71 1720.24 1730.85 1758.32 1759.51 1774.11 1782.66 1793.25 1808.95 1829.71 1846.52 1886.38 1895.84 1902.71 1925.44 1929.64 1962.20 1977.80 1987.86 2002.45 2020.36 2027.32 2029.87 2031.47 2074.45 2110.03 2125.20 2133.96 2142.32 2197.19 2202.39 2243.95 2271.87 2287.33 2296.70 2313.63 2353.42 2357.40 2364.92 2374.23 2396.05 2402.14 2405.91 2528.96 2560.01 2584.57 2619.81 2623.82 2692.96 2751.21 2912.82 3662.85 4592.54 4681.09 4687.96 4689.60 4755.31 4758.56 4760.83 4779.82 4852.20 4865.33 4867.46 4881.34 4890.54 4893.07 4929.11 4934.93 5508.03 5586.26 5909.11 0.440311 0.470272 0.471216 0.372473 -2112.182701 -2112.152740 -2112.151796 -2112.250539 3.311856D-04 MUNgauss RevisionA2.0 retrievium 18-Jul-2020 DUDE c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)[C@@H]3C[C@@H](CN3S(=O)(=O)c4ccccc4[N+](=O)[O-])O)N2 C12541920 RHF 6-31G(d) (6D,10F) C1 513.095435 |X|Y|Z| 157.116387 52.439325 46.107657 72.424228 26 6 7 8 16 21 3 1 1 |36.858105| |13.696345|36.858105| |7.864075|13.728670|36.858105| |6.954415|8.072275|13.814759|36.858105| |8.076970|6.960950|7.890461|13.725008|36.858105| |13.727085|7.864913|6.721947|7.883103|13.820077|36.858105| 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|1.339657|1.403869|1.559631|1.652054|1.550132|1.396788|2.251011|1.861094|2.057998|1.940031|2.483866|2.407634|4.418608|2.704973|5.869716|3.774320|6.040355|4.998147|0.148770|4.163964|4.568427|0.144271|5.196190|8.838878|49.132631|9.890265|9.048869|13.762987|36.858105| |1.248509|1.310369|1.444919|1.512988|1.420005|1.291599|2.039448|1.667451|1.812581|1.711772|2.202152|2.080676|3.841031|2.276786|4.784027|2.969845|4.843057|3.712051|0.110376|3.313176|3.655517|0.117253|3.941785|6.054928|33.358172|7.220387|6.922793|7.896347|13.731493|36.858105| |1.172487|1.223591|1.338135|1.399297|1.324347|1.212990|1.900112|1.537243|1.664483|1.591032|2.066480|1.877775|3.425485|2.050009|4.191107|2.591818|4.346457|3.077205|0.089341|2.755779|3.031571|0.093454|3.360506|5.014447|29.504847|6.447468|6.578814|6.817693|7.942509|13.804083|36.858105| |1.171941|1.214801|1.325278|1.395559|1.331679|1.219737|1.924101|1.551984|1.693240|1.637889|2.142903|1.898780|3.410319|2.101324|4.247346|2.662611|4.565335|3.070729|0.087228|2.682857|2.935053|0.087085|3.418299|5.144076|33.108325|7.089976|7.743572|7.872497|6.894054|7.966648|13.750022|36.858105| |1.247824|1.289916|1.414186|1.504504|1.438877|1.308574|2.100839|1.706432|1.889939|1.835506|2.400544|2.139949|3.801316|2.425472|4.957664|3.196834|5.520761|3.689642|0.103044|3.077509|3.343588|0.096491|4.129672|6.540531|48.263847|9.584721|11.090256|13.680465|8.012365|6.929567|7.977117|13.823858|36.858105| |1.229296|1.260237|1.373638|1.468680|1.420322|1.296052|2.085263|1.679407|1.866543|1.845245|2.443839|2.078436|3.624755|2.370745|4.695056|3.019626|5.416326|3.267403|0.089344|2.731665|2.909846|0.081047|3.626171|5.604499|42.748054|9.057910|11.635923|7.606189|5.089662|4.528401|5.162740|7.922814|13.024256|53.358707| |1.145362|1.170319|1.267095|1.349610|1.311709|1.205311|1.919092|1.531389|1.690427|1.684020|2.248996|1.857982|3.233938|2.101592|4.096755|2.614731|4.756320|2.799904|0.075783|2.431029|2.631131|0.073324|3.231777|4.711607|32.682474|6.972286|9.448430|5.515583|4.144596|3.916502|4.634167|6.927909|8.404408|21.736585|73.516695| |1.302494|1.331649|1.454400|1.565533|1.518709|1.380493|2.244264|1.811089|2.027240|2.013233|2.668002|2.254184|3.892308|2.588930|5.068138|3.235189|5.838710|3.367270|0.092657|2.735017|2.808548|0.076880|3.472788|5.583641|44.648637|10.647995|11.796800|6.599217|4.547477|3.923841|4.216254|5.708551|8.415943|21.836531|15.961343|73.516695| |1.364856|1.416190|1.570176|1.685086|1.600522|1.438255|2.356855|1.946606|2.191691|2.105281|2.720830|2.552798|4.550007|2.965222|6.305744|4.264062|7.302383|5.244521|0.120059|7.978408|13.658674|0.258473|7.754878|7.289482|26.692614|5.687529|6.344651|3.323642|3.485101|2.970920|2.561565|2.493030|2.768907|3.386621|4.112983|4.267781|73.516695| |4.645538|5.129085|7.528959|13.708575|8.565939|5.376691|11.973444|14.222069|7.788261|5.175271|5.484014|6.502353|12.621565|4.288764|6.562015|2.948292|4.789562|2.604195|0.076266|2.443533|2.045399|0.054286|1.978954|2.997249|14.910551|4.231578|3.374631|1.861828|1.862678|1.681966|1.541819|1.539369|1.676646|2.218983|2.640970|3.103021|3.395174|53.358707| |17.732365|8.922815|5.624528|4.995488|5.709479|8.944296|5.595971|3.423998|2.747494|2.553369|3.244606|2.396396|4.310847|2.032241|3.293133|1.648474|2.816358|1.525904|0.043755|1.474706|1.318929|0.035560|1.289502|1.878515|9.588274|2.615453|2.255398|1.248337|1.246796|1.168041|1.101892|1.101885|1.168582|1.570601|1.919749|2.168298|2.256564|5.012173|0.500000| |8.924507|17.731843|8.944478|5.707400|4.998818|5.625156|5.012937|3.426302|2.748241|2.422067|2.990462|2.521709|4.774104|2.100059|3.496532|1.731402|2.898134|1.632237|0.047545|1.583298|1.406107|0.038265|1.357345|1.989547|10.063142|2.749917|2.332723|1.324383|1.341462|1.260927|1.179346|1.166530|1.231116|1.633154|1.986359|2.244517|2.389618|5.598550|0.216276|0.500000| |5.602070|8.850593|17.734118|8.878354|5.614324|4.874366|5.940676|4.609837|3.581856|2.917942|3.444798|3.418988|6.929095|2.691213|4.523458|2.164734|3.530204|2.040646|0.060498|1.967235|1.703416|0.046369|1.626847|2.422301|12.091970|3.347793|2.748249|1.579590|1.613447|1.499409|1.381435|1.358488|1.443884|1.893597|2.277182|2.608405|2.855515|9.020768|0.123686|0.214043|0.500000| |8.851742|5.602658|4.874156|5.610072|8.873879|17.731344|9.005469|4.598121|3.578227|3.477790|4.472031|2.887600|4.934618|2.429480|3.777208|1.878149|3.252391|1.689318|0.047886|1.616975|1.435433|0.038214|1.418134|2.071406|10.611233|2.915613|2.511697|1.352602|1.333276|1.234059|1.164744|1.176348|1.262539|1.712625|2.088340|2.384276|2.454805|5.935782|0.214109|0.123705|0.106204|0.500000| |4.476275|3.912562|4.265333|5.972719|8.891258|6.517852|26.036713|9.210522|6.975142|7.361991|8.790411|4.584893|7.070737|3.689893|5.273982|2.543307|4.439352|2.176053|0.060998|2.043217|1.771413|0.046331|1.767212|2.615015|13.357644|3.736023|3.151330|1.643917|1.599098|1.448795|1.357560|1.383044|1.513244|2.061731|2.487902|2.904237|3.002640|8.317333|0.104898|0.089075|0.099190|0.182416|0.500000| |2.213539|2.238131|2.581015|3.087521|3.023534|2.506475|5.056669|4.631629|6.840683|6.748990|7.687857|8.848039|10.939018|17.605820|16.542973|7.232375|12.589673|4.726136|0.126573|3.796825|3.069516|0.076660|3.254747|5.288013|27.133640|8.353514|6.094221|2.901365|2.692940|2.267079|2.071111|2.158306|2.517628|3.425340|3.946197|4.994737|4.847486|5.313906|0.055049|0.055915|0.069840|0.066562|0.101800|0.500000| |2.208624|2.234523|2.577715|3.081643|3.014400|2.499242|5.035984|4.615652|6.805666|6.692815|7.632138|8.861877|11.005634|17.600392|16.498921|7.305016|12.998445|4.758539|0.120832|4.279331|3.327577|0.080859|3.356147|5.113590|23.988876|6.707145|5.513778|2.622453|2.502613|2.124739|1.924338|1.974339|2.266710|3.033409|3.562483|4.275479|5.456428|5.306389|0.054929|0.055842|0.069799|0.066347|0.101263|0.303132|0.500000| |1.645031|1.711920|1.938988|2.132368|2.007117|1.757808|3.021913|2.586685|3.034592|2.842385|3.563967|3.766463|6.644325|4.658850|10.886860|7.654319|11.645316|8.713476|0.177802|17.595184|8.964201|0.176787|6.649989|8.558268|29.925921|6.991466|6.642397|3.360262|3.427773|2.813460|2.415610|2.388266|2.728882|3.402935|4.009436|4.492585|13.977423|3.414350|0.041893|0.044487|0.054940|0.046488|0.059631|0.110586|0.135919|0.500000| |1.649756|1.747705|1.996563|2.153459|1.977854|1.734500|2.908919|2.503447|2.835642|2.557850|3.159452|3.564525|6.790197|4.038876|9.782627|5.989165|8.375677|8.674116|0.223094|17.619069|8.701802|0.220978|5.719043|8.176614|28.854463|6.878801|6.019317|3.544730|3.916738|3.223888|2.653793|2.525120|2.820308|3.381786|3.950325|4.416441|11.675645|3.438068|0.041962|0.045802|0.057737|0.045370|0.056430|0.096822|0.109010|0.302387|0.500000| |1.391507|1.427789|1.581194|1.724545|1.661664|1.486209|2.495680|2.063759|2.394993|2.367316|3.103261|2.793611|4.771034|3.488153|7.430899|5.805352|11.363545|6.666906|0.137088|6.790507|8.795624|0.174288|17.593668|12.264486|43.628169|8.227013|11.522850|4.489990|4.119420|3.273163|2.905586|3.024270|3.640418|4.614207|5.475621|5.888004|12.943512|2.683540|0.035899|0.037348|0.044397|0.039917|0.050297|0.093917|0.099215|0.184688|0.137402|0.500000| |1.295316|1.337972|1.477011|1.587194|1.517335|1.367757|2.241750|1.842638|2.086427|2.031345|2.651477|2.418781|4.255746|2.873779|6.149778|4.423050|7.837021|5.721676|0.131666|5.672824|8.676520|0.219380|17.606916|12.333175|46.989972|8.073862|11.786142|5.922125|5.621778|4.360300|3.772949|3.858983|4.629703|5.393133|6.396932|6.437218|11.436752|2.442308|0.033548|0.035283|0.041829|0.036634|0.044897|0.078118|0.078840|0.135841|0.126839|0.299859|0.500000| |1.408945|1.483926|1.661338|1.762683|1.640835|1.469027|2.384707|1.992242|2.211136|2.057180|2.607882|2.636793|4.907109|2.966124|6.669121|4.293049|6.584240|6.220472|0.193654|5.170473|5.544752|0.183110|5.841465|10.418884|47.295667|9.923356|8.431843|8.966583|17.786268|8.937750|5.660641|4.968642|5.684057|5.612043|6.132645|6.878832|7.096967|2.729591|0.036277|0.039321|0.047957|0.038774|0.046792|0.080185|0.075932|0.112145|0.137330|0.123659|0.163473|0.500000| |1.239103|1.307194|1.441917|1.498737|1.398630|1.274545|1.994438|1.629918|1.755686|1.645863|2.109856|2.014025|3.764036|2.168864|4.550746|2.769734|4.475245|3.466459|0.104502|3.220076|3.529955|0.116510|3.585944|5.360973|27.710737|6.211904|5.833677|5.638493|8.934470|17.732053|8.924037|5.655291|4.982557|4.910335|5.721577|5.736411|5.180939|2.259146|0.032222|0.035081|0.041809|0.033731|0.039196|0.059266|0.056382|0.075830|0.089813|0.083196|0.107978|0.216297|0.500000| 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|1.278806|1.324894|1.459452|1.556771|1.483465|1.342776|2.172493|1.777451|1.982205|1.916143|2.494895|2.274658|4.055495|2.608080|5.434707|3.620278|6.307037|4.383741|0.103975|5.909789|9.827384|0.233688|6.962179|6.468434|25.038197|5.255914|6.108913|3.249367|3.419119|2.986944|2.603075|2.524074|2.762492|3.369261|4.151179|4.178084|35.750121|2.378035|0.033179|0.035069|0.041468|0.035908|0.043361|0.067730|0.074569|0.157626|0.143154|0.180072|0.182893|0.106054|0.081595|0.065587|0.062801|0.500000| |3.889492|4.439623|6.435624|8.792037|5.947107|4.246990|8.340462|9.356234|7.079236|4.669364|4.988851|7.211588|16.838486|4.601916|7.350104|3.215034|5.080729|2.876463|0.085801|2.691619|2.216892|0.059084|2.122367|3.247455|15.964624|4.551690|3.557766|1.997369|2.018182|1.814146|1.646571|1.633046|1.779947|2.330689|2.758393|3.250895|3.641848|25.952315|0.088638|0.104113|0.179947|0.098911|0.131758|0.112863|0.112869|0.075955|0.078440|0.058153|0.053195|0.060975|0.049915|0.042561|0.042064|0.051799|0.500000| 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