Version2.0 2020-07-31T14:59:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(cc(c1)[N+](=O)[O-])N2CC[C@H](C2=O)N3CCN(CC3)CC(=O)NC4CC4 C67375253 RHF 6-31G(d) (6D,7F) c1cc(cc(c1)[N+](=O)[O-])N2CC[C@H](C2=O)N3CCN(CC3)CC(=O)NC4CC4 C01[X(C19H25N5O4)] 153 C1 470 O=C(NC1CC1)CN1CCN(CC1)[C@@H]1CCN(C1=O)c1cccc(c1)[N+](=O)[O-] O=C(NC1CC1)CN1CCN(CC1)[C@@H]1CCN(C1=O)c1cccc(c1)[N+](=O)[O-] [O-][N+](=O)c1cccc(c1)N2CC[C@@H](N3CCN(CC3)CC(=O)NC4CC4)C2=O InChIKey=IUEBTAQDNCKQPT-QGZVFWFLSA-N InChI=1S/C19H25N5O4/c25-18(20-14-4-5-14)13-21-8-10-22(11-9-21)17-6-7-23(19(17)26)15-2-1-3-16(12-15)24(27)28/h1-3,12,14,17H,4-11,13H2,(H,20,25)/t17-/m1/s1 InChI=1/C19H25N5O4/c25-18(20-14-4-5-14)13-21-8-10-22(11-9-21)17-6-7-23(19(17)26)15-2-1-3-16(12-15)24(27)28/h1-3,12,14,17H,4-11,13H2,(H,20,25)/t17-/m1/s1/f/h20H c1cc(cc(c1)[N+](=O)[O-])N2CC[C@H](C2=O)N3CCN(CC3)CC(=O)NC4CC4 C01[X(C19H25N5O4)] 153 C01 470 O=C(NC1CC1)CN1CCN(CC1)[C@@H]1CCN(C1=O)c1cccc(c1)[N+](=O)[O-] O=C(NC1CC1)CN1CCN(CC1)[C@@H]1CCN(C1=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] [O]N([O])[C]1[CH][CH][CH][C]([CH]1)N2CC[C@@H](N3CCN(CC3)CC(=O)NC4CC4)C2=O InChIKey=IUEBTAQDNCKQPT-QGZVFWFLSA-N InChI=1S/C19H25N5O4/c25-18(20-14-4-5-14)13-21-8-10-22(11-9-21)17-6-7-23(19(17)26)15-2-1-3-16(12-15)24(27)28/h1-3,12,14,17H,4-11,13H2,(H,20,25)/t17-/m1/s1 InChI=1/C19H25N5O4/c25-18(20-14-4-5-14)13-21-8-10-22(11-9-21)17-6-7-23(19(17)26)15-2-1-3-16(12-15)24(27)28/h1-3,12,14,17H,4-11,13H2,(H,20,25)/t17-/m1/s1/f/h20H 2553.1540655618 -1305.6029042 1-A 19024.6426 103 367 470 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.59449 -20.59297 -20.54089 -20.52353 -15.84825 -15.61694 -15.58401 -15.55992 -15.55392 -11.35527 -11.34436 -11.30614 -11.29941 -11.28909 -11.27587 -11.26684 -11.26661 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 7 8 8 7 6 6 6 1 6 8 7 6 6 7 6 6 6 6 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 5615.0550 30473.7231 33241.6480 0.99994 -0.01102 0.00108 0.01101 0.99992 0.00554 -0.00114 -0.00552 0.99998 1 0.01543 0.00284 0.00261 0.32141 0.05922 0.05429 13.78 21.84 30.34 46.63 62.17 65.08 95.84 108.24 116.83 145.41 166.12 169.91 235.66 248.56 255.21 284.04 300.81 381.83 391.91 403.90 421.75 455.50 467.05 509.34 552.98 568.17 591.87 604.75 662.03 667.04 671.08 685.93 688.25 762.28 780.88 827.80 867.86 904.95 957.15 978.90 1022.18 1049.31 1075.96 1091.90 1137.47 1165.93 1202.55 1205.82 1226.80 1276.36 1301.60 1309.40 1312.56 1330.19 1366.35 1383.57 1400.07 1427.52 1480.99 1495.91 1504.00 1528.24 1539.13 1548.90 1568.97 1585.07 1607.41 1609.15 1620.13 1629.68 1668.01 1703.41 1715.68 1719.16 1731.86 1743.31 1757.60 1780.59 1785.77 1805.76 1828.19 1834.62 1837.50 1846.25 1881.11 1885.70 1897.39 1916.97 1920.88 1937.41 1946.61 1966.42 1981.46 1995.76 2023.98 2043.61 2069.04 2073.73 2114.34 2120.43 2132.99 2138.02 2177.44 2204.09 2215.48 2238.82 2255.30 2268.20 2271.70 2298.54 2313.55 2320.23 2345.03 2358.60 2365.65 2366.34 2375.89 2387.05 2397.43 2398.12 2398.24 2432.29 2433.68 2567.17 2590.96 2690.03 2847.57 2855.30 4457.73 4474.41 4492.77 4552.49 4625.49 4628.73 4654.11 4666.10 4669.33 4683.06 4691.97 4705.07 4712.69 4757.43 4763.74 4780.72 4782.23 4794.84 4867.15 4877.87 4905.29 4913.59 4957.83 5021.90 5557.82 0.475566 0.499580 0.500525 0.416298 -1305.127339 -1305.103324 -1305.102380 -1305.186606 2.824954D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1cc(cc(c1)[N+](=O)[O-])N2CC[C@H](C2=O)N3CCN(CC3)CC(=O)NC4CC4 C67375253 RHF 6-31G(d) (6D,10F) C1 387.190655 |X|Y|Z| 49.252107 125.135183 30.659023 57.383564 23 6 7 19 4 |36.858105| |13.743561|36.858105| |7.880515|13.697992|36.858105| |6.857714|7.947417|13.669984|36.858105| |8.069905|6.992489|7.991653|13.817593|36.858105| |13.813149|7.926908|6.785401|7.835008|13.773539|36.858105| |5.152600|4.550208|5.127872|7.813568|13.027125|7.792118|53.358707| |4.108841|3.921806|4.680525|7.112299|8.360244|5.427962|21.755112|73.516695| |4.699945|3.922264|4.091412|5.439053|8.374766|7.116242|21.704144|16.024116|73.516695| |5.148261|7.858949|13.511321|7.797409|5.167215|4.517448|5.312203|6.793649|5.719415|53.358707| |4.456967|6.561758|7.608149|5.078243|3.919045|3.724986|4.213941|5.341200|4.751057|17.780636|36.858105| |3.313806|4.349615|5.130953|4.020797|3.173152|2.945504|3.625651|4.758622|4.118626|10.986267|12.416903|36.858105| |3.151372|4.023803|5.101132|4.282573|3.280479|2.921130|3.828630|5.167101|4.282994|10.963827|7.780018|12.402336|36.858105| |2.812114|3.455032|4.337637|3.901263|3.042717|2.676943|3.668113|5.065460|4.108324|8.384473|5.838801|8.799270|17.608628|0.500000| |3.927585|5.194684|7.727569|6.397724|4.393322|3.703485|4.920509|6.652931|5.292142|18.915363|8.061918|7.893680|12.427343|0.250146|36.858105| |3.689120|4.542623|6.603247|6.660762|4.594588|3.687380|5.396503|7.618288|5.690580|11.337334|5.425714|5.336931|7.852863|0.196395|15.941271|73.516695| |2.773979|3.422320|4.062984|3.512775|2.828776|2.575636|3.370859|4.525215|3.850257|7.608661|5.589314|7.589876|13.138907|0.259056|7.580952|10.966702|53.358707| |2.446414|2.896387|3.436610|3.182654|2.615624|2.346861|3.230759|4.432223|3.702988|5.909979|4.050700|5.003391|7.788238|0.210284|5.972714|10.435561|17.768741|36.858105| |2.133917|2.468156|2.795454|2.597905|2.219303|2.040593|2.773596|3.762527|3.247129|4.568105|3.271441|3.891055|5.072107|0.135832|4.152282|7.277032|10.642340|12.535540|36.858105| |2.212474|2.552946|2.820862|2.584422|2.237186|2.091961|2.768411|3.691903|3.267359|4.507609|3.246326|3.643932|4.475895|0.112165|3.913227|6.809036|9.115287|7.804829|13.099629|53.358707| |2.448459|2.894578|3.142265|2.756603|2.369711|2.251909|2.859245|3.750938|3.371709|5.146817|3.895384|4.354532|5.055778|0.118159|4.286070|6.968992|10.642082|6.722055|7.974063|17.892967|36.858105| |2.959060|3.668587|4.155164|3.489142|2.872252|2.686303|3.367846|4.412223|3.890368|7.369232|5.483511|6.145698|7.748285|0.158233|6.398257|9.580389|17.846376|7.961047|6.723862|10.623774|12.518609|36.858105| |1.931051|2.177477|2.346039|2.177533|1.934345|1.833494|2.426600|3.224240|2.907473|3.626906|2.650103|2.917395|3.373242|0.087184|3.022629|5.305525|6.158663|5.085142|7.879742|18.043633|7.952534|5.100463|36.858105| 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|4.615136|6.609654|6.969088|4.845072|3.896681|3.801383|4.188612|5.249898|4.768323|12.392149|17.592241|8.696809|5.734266|0.133950|5.995765|7.940073|5.878374|3.348958|2.783849|3.738285|3.210902|4.191258|2.310084|2.025914|3.599199|2.444528|1.608140|1.464712|1.535509|0.113697|0.210060|0.120752|0.088102|0.500000| |4.500215|6.594387|6.609843|4.491246|3.651735|3.623657|3.933876|4.902799|4.526489|12.318424|17.557003|8.733699|6.278486|0.132224|6.371100|8.319517|7.217282|3.841296|3.243934|4.579929|4.221964|5.904016|2.766449|2.349664|4.114541|2.804491|1.809085|1.642677|1.723259|0.113099|0.234765|0.111857|0.084455|0.302103|0.500000| |3.082869|3.910587|4.574907|3.766257|3.019795|2.791107|3.514356|4.656849|4.002292|8.904872|8.850411|17.584097|8.837679|0.231167|6.389397|8.350332|7.849617|4.303886|3.416420|4.252071|3.567232|4.627168|2.577723|2.241287|3.987324|2.671925|1.748599|1.563644|1.634262|0.077166|0.113611|0.105450|0.067252|0.226140|0.176683|0.500000| |2.966352|3.779702|4.176739|3.351614|2.755235|2.620807|3.194350|4.166241|3.696473|7.981003|8.701216|17.621524|8.731278|0.188019|5.786874|7.666452|10.076408|4.809707|4.006608|5.197872|4.783779|6.395523|3.093185|2.561259|4.433092|3.034323|1.937228|1.727159|1.790798|0.075876|0.115873|0.091625|0.063579|0.188706|0.222098|0.302686|0.500000| |2.567376|3.012343|3.643058|3.480740|2.842757|2.505187|3.539058|4.904243|4.021914|6.065442|3.883776|4.439471|6.767470|0.180105|6.333743|12.583891|12.217108|17.533579|8.893381|9.504847|5.831789|7.058730|4.722950|4.293381|8.535786|4.473979|2.847803|2.370711|2.649856|0.063805|0.081291|0.106648|0.061740|0.089714|0.102394|0.107104|0.114400|0.500000| 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|2.006107|2.317694|2.588287|2.384981|2.052278|1.905663|2.563995|3.464924|3.019150|4.242006|3.162289|3.882996|4.773393|0.130835|3.733288|6.327440|9.570380|8.881941|17.393894|12.291314|7.102148|5.853987|6.982246|5.334069|8.879797|5.637632|3.341120|2.700445|2.820263|0.051818|0.065824|0.069379|0.048015|0.075754|0.087068|0.096383|0.115434|0.174078|0.218400|0.299663|0.500000| |2.463445|2.873864|3.026676|2.654778|2.328186|2.250463|2.804045|3.634117|3.339998|4.763101|3.594024|3.771460|4.164498|0.098165|3.787203|6.251696|7.703952|5.012731|5.728933|12.505089|17.556679|8.922641|7.327562|4.862931|7.572356|5.414332|3.098636|2.708936|2.839468|0.064665|0.084617|0.072881|0.056388|0.083705|0.111866|0.087049|0.114002|0.130843|0.109864|0.128189|0.143913|0.500000| |2.278112|2.683705|2.873061|2.512655|2.176377|2.085192|2.634742|3.454507|3.124153|4.720216|3.752939|4.368504|4.750108|0.113885|3.831280|6.105117|9.533645|5.819738|7.052459|12.249140|17.402982|8.890440|7.014921|4.533387|7.033312|5.110397|2.948794|2.536788|2.594875|0.059669|0.079455|0.069961|0.052211|0.087538|0.112737|0.100934|0.141774|0.133411|0.130701|0.143519|0.209070|0.300535|0.500000| |3.182172|4.051301|4.399735|3.515362|2.914100|2.794127|3.348968|4.312289|3.889837|7.893338|6.635567|7.021995|7.181362|0.144451|6.014535|8.504236|12.445172|5.713504|5.013640|7.711178|8.952228|17.568379|4.219725|3.285591|5.593046|3.762993|2.321495|2.055495|2.161738|0.081354|0.124002|0.094605|0.067604|0.136322|0.221649|0.139861|0.218013|0.143152|0.127776|0.109945|0.131331|0.215048|0.219869|0.500000| |3.235629|3.999902|4.616073|3.925064|3.207468|2.966480|3.734658|4.876319|4.282931|7.822530|5.202836|5.233486|6.733107|0.142399|6.882660|11.091624|12.238852|7.071157|5.837867|9.522890|8.901413|17.458865|4.741463|3.843404|6.858571|4.197714|2.592843|2.257634|2.459952|0.080723|0.112970|0.108923|0.071612|0.111818|0.155006|0.113735|0.140489|0.208087|0.143580|0.131021|0.133973|0.219220|0.174271|0.300507|0.500000| |1.807381|2.036257|2.181673|2.019026|1.798203|1.711365|2.259528|3.003408|2.714955|3.388750|2.532053|2.842987|3.206617|0.084224|2.795192|4.830296|5.766569|4.642678|7.160498|12.259852|6.789475|4.535610|17.371872|8.900863|10.868583|9.839223|4.788163|3.761745|3.732625|0.047613|0.058380|0.057371|0.043763|0.061945|0.073094|0.070690|0.085360|0.114509|0.111750|0.181959|0.210435|0.168245|0.197035|0.108630|0.112355|0.500000| |1.949615|2.186680|2.312222|2.131624|1.914016|1.837793|2.389683|3.141742|2.882540|3.519954|2.590419|2.772284|3.108105|0.079010|2.852516|4.972222|5.490134|4.233209|5.711006|12.583713|7.597334|4.849153|17.549225|9.016670|11.039733|9.868066|4.739563|3.931108|4.046379|0.051534|0.062773|0.059794|0.047015|0.062972|0.076697|0.067754|0.082087|0.112314|0.098055|0.144945|0.145150|0.236268|0.184732|0.116372|0.128210|0.303017|0.500000| |1.559306|1.707689|1.802536|1.708723|1.562037|1.497371|2.000295|2.655206|2.439871|2.690181|1.971409|2.123105|2.349954|0.062675|2.171329|3.863078|3.890153|3.145341|4.140868|6.624281|3.967024|3.065349|7.628520|9.376327|10.898496|26.052710|9.148737|6.846036|5.885559|0.041473|0.048458|0.048465|0.038898|0.049395|0.056850|0.054006|0.062092|0.084101|0.079090|0.120601|0.112823|0.111306|0.107916|0.076422|0.082050|0.221204|0.208320|0.500000| |1.411373|1.525384|1.631341|1.590323|1.463195|1.384221|1.916561|2.582195|2.342575|2.404032|1.719821|1.850317|2.083750|0.057348|1.965866|3.604769|3.318187|2.817295|3.506096|4.919983|2.903578|2.473218|4.514571|6.620177|11.256680|12.217531|17.690522|8.622366|8.666670|0.037318|0.042493|0.045872|0.036210|0.043591|0.048422|0.048079|0.052667|0.077951|0.074111|0.112825|0.093154|0.078506|0.077494|0.061382|0.068049|0.123650|0.112912|0.195958|0.500000| |1.268815|1.351970|1.418107|1.382649|1.294924|1.243201|1.701032|2.267553|2.106645|2.050799|1.477013|1.554397|1.701525|0.046344|1.632951|2.973470|2.641686|2.136185|2.520369|3.676196|2.336155|2.019338|3.286511|4.136751|6.831855|7.649268|8.602576|17.713266|8.556110|0.033940|0.037806|0.039375|0.032849|0.037872|0.042022|0.040525|0.044360|0.059482|0.056098|0.076035|0.067813|0.065786|0.062873|0.051624|0.056058|0.090078|0.090689|0.147587|0.212056|0.500000| |1.377007|1.472854|1.534519|1.480361|1.384494|1.337630|1.800044|2.380895|2.227663|2.221502|1.607559|1.680351|1.831927|0.049102|1.758717|3.177850|2.883060|2.293351|2.738041|4.214966|2.702772|2.271125|3.938564|4.852326|7.437324|9.687808|8.613516|17.703693|8.605535|0.036934|0.041453|0.041817|0.035243|0.040964|0.046313|0.043302|0.048299|0.063765|0.058886|0.080423|0.073124|0.078389|0.072184|0.058145|0.063149|0.105488|0.115508|0.197786|0.171412|0.292638|0.500000| |1.543978|1.649209|1.742556|1.705252|1.590934|1.517821|2.082306|2.772156|2.564612|2.506077|1.763042|1.826039|2.048375|0.054791|2.017562|3.744262|3.230599|2.652887|3.119497|4.861506|2.968861|2.555990|4.302300|5.985908|10.629368|9.649085|8.667079|8.601147|17.737143|0.040969|0.045746|0.048599|0.039888|0.044524|0.050477|0.046738|0.051474|0.076996|0.067041|0.094549|0.078600|0.085760|0.075244|0.063725|0.073832|0.104287|0.122282|0.154858|0.172540|0.170598|0.211535|0.500000| 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