Version2.4 2021-05-20T00:29:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2n(c(=O)c1)C[C@@H]3C[C@H]2CN4[C@@H]3[C@@H](Cc5c4ccc(c5)[N+](=O)[O-])C(=O)[O-] C08997283 RHF 6-31G(d) (6D,7F) c1cc2n(c(=O)c1)C[C@@H]3C[C@H]2CN4[C@@H]3[C@@H](Cc5c4ccc(c5)[N+](=O)[O-])C(=O)[O-] C01[X(C20H18N3O5)] 132 C1 456 [O-]C(=O)[C@@H]1Cc2cc(ccc2N2[C@H]1[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2)[N+](=O)[O-] [O-]C(=O)[C@@H]1Cc2cc(ccc2N2[C@H]1[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2)[N+](=O)[O-] [O-]C(=O)[C@@H]1Cc2cc(ccc2N3C[C@@H]4C[C@@H](CN5C(=O)C=CC=C45)[C@@H]13)[N+]([O-])=O InChIKey=YUEJFTLURJVZMA-AEVLCDIHSA-M InChI=1S/C20H19N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2,(H,25,26)/p-1/t12-,13-,15+,19-/m0/s1 InChI=1/C20H19N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2,(H,25,26)/p-1/t12-,13-,15+,19-/m0/s1/fC20H18N3O5/q-1 c1cc2n(c(=O)c1)C[C@@H]3C[C@H]2CN4[C@@H]3[C@@H](Cc5c4ccc(c5)[N+](=O)[O-])C(=O)[O-] C01[X(C20H18N3O5)] 132 C01 456 [O-]C(=O)[C@@H]1Cc2cc(ccc2N2[C@H]1[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2)[N+](=O)[O-] [O][C]([O])[C@@H]1C[C]2[CH][C]([CH][CH][C]2[N@]2[C@H]1[C@H]1C[C@@H](C2)C2=[CH][CH]=[CH][C](=O)N2C1)[N]([O])[O] [O][C]([O])[C@@H]1C[C]2[CH][C]([CH][CH][C]2N3C[C@@H]4C[C@@H](CN5C(=O)C=CC=C45)[C@@H]13)N([O])[O] InChIKey=VWKIGUSQZALBHH-AEVLCDIHSA-N InChI=1S/C20H18N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2/t12-,13-,15+,19-/m0/s1 InChI=1/C20H18N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2/t12-,13-,15+,19-/m0/s1 2690.4799833868 -1305.4652113 1-A 10223.4184 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1776.88 1808.10 1816.61 1834.39 1851.24 1870.11 1884.26 1894.85 1925.06 1940.45 1944.68 1950.22 1964.83 2001.40 2033.49 2045.13 2069.97 2092.13 2120.67 2147.78 2160.27 2171.38 2173.19 2189.88 2202.63 2213.56 2227.90 2262.70 2269.23 2284.94 2311.21 2317.24 2349.48 2373.30 2390.29 2392.51 2413.25 2500.06 2514.37 2565.68 2617.57 2635.67 2741.69 2755.35 4531.21 4564.68 4607.56 4617.39 4636.38 4647.37 4679.94 4698.88 4757.89 4775.63 4791.03 4810.94 4825.62 4875.50 4895.15 4903.75 4920.99 4936.35 0.391105 0.411103 0.412048 0.340699 -1305.074106 -1305.054108 -1305.053164 -1305.124512 2.393024D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE c1cc2n(c(=O)c1)C[C@@H]3C[C@H]2CN4[C@@H]3[C@@H](Cc5c4ccc(c5)[N+](=O)[O-])C(=O)[O-] C08997283 RHF 6-31G(d) (6D,10F) C1 380.124646 |X|Y|Z| 59.805444 74.716565 32.618362 52.626754 21 6 7 19 2 |36.858105| |13.381284|36.858105| |7.951247|14.076399|36.858105| |6.919715|8.049752|13.949060|53.358707| |7.840559|6.783104|7.880530|18.606951|36.858105| |5.380655|4.744282|5.430946|11.474280|15.771190|73.516695| |14.196992|7.934956|6.890020|10.749210|13.134800|14.443032|36.858105| |4.498174|5.079213|7.578630|17.463160|7.892867|12.892207|5.090216|36.858105| |3.704958|4.464122|6.535919|10.157887|5.019380|8.151252|3.837076|12.434148|36.858105| |3.140143|3.629880|4.881760|7.614213|4.222720|7.278271|3.295638|8.955265|17.649906|0.500000| |3.942699|5.149906|7.642234|9.275248|4.591716|7.033056|3.805252|7.656098|12.485210|0.245941|36.858105| |5.016689|7.645646|12.599411|10.491846|5.039516|7.160227|4.454412|6.552637|7.776497|0.155439|12.478584|36.858105| |4.778479|7.378661|9.033000|7.845812|4.240306|6.123807|4.028543|4.885769|5.577205|0.123966|8.790383|17.552885|0.500000| |4.192350|5.749194|7.604927|7.914703|4.214948|6.272893|3.797134|5.411330|6.648638|0.137879|7.593627|12.385158|0.247700|36.858105| |3.849807|4.768558|6.386313|8.225856|4.440655|6.893555|3.760572|6.372692|7.801201|0.158047|6.553846|7.730709|0.156709|13.172040|53.358707| |3.305274|3.947164|5.333688|7.612742|4.133513|6.787526|3.353661|7.350658|12.350624|0.251036|7.614712|6.577844|0.136945|7.869532|17.567043|36.858105| |2.927118|3.515128|4.535185|6.082443|3.432167|5.654741|2.902183|5.474032|8.987482|0.219038|7.268949|6.011994|0.134285|7.319807|12.428231|17.543893|0.500000| |2.826099|3.168597|3.987010|6.059261|3.651472|6.408393|2.967734|5.927820|7.389649|0.196350|4.903229|4.371288|0.098642|5.026532|10.319499|12.491792|0.251649|36.858105| |2.973000|3.231883|4.050575|6.588589|4.113831|7.508017|3.232840|6.688702|6.887563|0.181877|4.512915|4.116006|0.092880|4.496935|8.951447|8.809188|0.175723|17.530687|0.500000| |2.568138|2.849220|3.399892|4.908497|3.092854|5.378039|2.646388|4.248787|4.896821|0.127367|3.817530|3.707069|0.087139|4.598087|9.187372|7.646564|0.188965|12.469130|0.249390|36.858105| |2.873769|3.182310|3.717241|5.242878|3.341045|5.655082|2.927066|4.178843|4.481620|0.109424|3.688290|3.914283|0.091933|5.162579|10.756110|6.570034|0.155146|7.609713|0.192892|12.633527|36.858105| |3.539598|4.096434|4.906626|6.575597|3.977494|6.365449|3.502215|4.892791|5.221343|0.118092|4.464002|5.196122|0.117512|7.720513|18.866696|7.590596|0.170001|6.651077|0.171708|7.581336|13.488841|36.858105| |3.835802|4.327846|4.717779|6.050922|3.895170|6.100181|3.679295|4.078500|4.056213|0.093837|3.745450|4.633357|0.110869|6.431477|10.692129|5.028547|0.120717|4.505526|0.123583|5.014295|7.858573|13.556675|36.858105| |3.221510|3.428909|3.581791|4.752716|3.255522|5.304393|3.151485|3.276272|3.212000|0.077662|2.959947|3.473435|0.086439|4.420183|7.042837|3.869298|0.096098|3.771370|0.105446|4.425359|6.810445|7.863932|13.852861|36.858105| |2.704783|2.849194|3.045027|4.184470|2.886148|4.881783|2.720643|3.043016|3.024909|0.075239|2.707213|3.013689|0.074914|3.750200|6.239184|3.725892|0.093507|3.932336|0.110017|5.012406|7.919351|6.848642|8.000398|13.772098|36.858105| |2.594260|2.776890|3.089125|4.343690|2.920519|5.020047|2.648057|3.336688|3.417371|0.085929|2.935666|3.144132|0.076641|3.945798|7.086598|4.461934|0.111027|5.117175|0.139989|7.555178|13.852074|7.916027|6.896421|7.912539|13.700617|36.858105| |2.336940|2.404325|2.507622|3.453828|2.450894|4.214454|2.357904|2.506657|2.471936|0.062906|2.248221|2.464214|0.062669|2.937080|4.634400|2.922836|0.075114|3.113230|0.087838|3.832529|5.125528|4.513532|5.153572|7.810117|13.237411|7.774939|53.358707| |2.326054|2.361913|2.399771|3.262523|2.349314|4.009359|2.321417|2.311723|2.257314|0.057346|2.097368|2.329526|0.060130|2.732595|4.144651|2.597341|0.067146|2.685224|0.075936|3.159951|4.076778|3.883500|4.683684|7.072070|8.396256|5.405892|21.590468|73.516695| |2.082861|2.139336|2.251268|3.137756|2.230687|3.901464|2.122290|2.330394|2.315404|0.060009|2.088068|2.232424|0.056875|2.619232|4.147803|2.732267|0.070971|3.006554|0.084758|3.756201|4.666465|3.884703|4.097898|5.423138|8.396732|7.035064|21.641093|16.034770|73.516695| |2.383611|2.636736|3.221729|4.836861|3.020168|5.434549|2.501390|4.699185|5.931513|0.191563|4.261002|3.566405|0.084313|3.838516|6.670354|7.402956|0.199858|12.149979|0.245438|7.535312|4.910424|4.349462|3.303149|2.902935|3.057496|3.821108|3.494840|3.999811|4.534428|36.858105| |2.142824|2.314569|2.743685|4.134091|2.696150|4.958271|2.267511|3.850196|4.399489|0.137189|3.363889|2.937114|0.071022|3.157624|5.362044|5.202148|0.139245|8.118159|0.202181|6.681007|4.460327|3.759832|2.971245|2.718420|2.951978|3.717226|3.465634|3.938719|4.612110|15.524957|73.516695| |2.348142|2.637587|3.238487|4.743634|2.910953|5.159543|2.430609|4.588249|6.316732|0.227486|4.766024|3.725952|0.089250|3.854857|6.219693|7.004125|0.215954|7.975457|0.172411|5.512000|4.035157|3.838243|3.001739|2.610185|2.674602|3.206723|3.092755|3.607735|3.978229|15.422873|15.177813|73.516695| |17.693092|8.797832|5.663035|6.770973|5.583974|7.634213|9.068279|3.586395|3.078770|0.074294|3.294770|4.092871|0.113345|3.569639|4.435596|2.818406|0.070854|2.457412|0.071248|2.282793|2.555488|3.081704|3.414454|2.974916|2.501444|2.361293|3.005911|3.974383|3.499059|2.108058|3.410047|3.697461|0.500000| |8.739287|17.750990|9.055147|7.773821|4.907999|6.656258|5.650021|4.127606|3.912416|0.090366|4.710345|7.097108|0.224157|5.619253|5.922823|3.590072|0.092302|2.883372|0.079826|2.656362|2.963932|3.785462|4.070863|3.272046|2.708692|2.615401|3.142827|4.070586|3.649571|2.439711|3.820287|4.382846|0.211332|0.500000| |8.954187|5.607698|4.965584|7.706918|8.867909|13.090234|17.757994|4.177539|3.232974|0.079624|3.160456|3.562250|0.091394|3.149538|4.315595|2.884079|0.070237|2.642640|0.080498|2.392694|2.632057|3.044888|3.223081|2.879043|2.528395|2.442081|3.053694|3.963120|3.613904|2.269973|3.725817|3.901231|0.214200|0.123288|0.500000| |4.122781|4.442911|6.038909|12.551185|7.258788|13.276313|4.781898|17.611875|8.865287|0.229719|6.511229|5.272861|0.118141|4.264932|6.419348|5.504757|0.125004|4.817517|0.150188|3.565541|3.426946|3.835134|3.321163|2.778073|2.617085|2.845330|3.018662|3.667724|3.710823|4.250689|6.375229|7.623103|0.093260|0.102162|0.113017|0.500000| |4.101574|4.380913|5.924585|12.516094|7.352820|13.656232|4.800633|17.685517|8.750610|0.200900|5.583130|5.153145|0.111522|4.812381|8.462824|7.039614|0.141754|6.733524|0.246184|4.766170|4.706093|5.254651|4.307871|3.533234|3.359869|3.755972|3.737951|4.439086|4.558063|5.027332|7.559965|8.066447|0.092849|0.100568|0.113921|0.306032|0.500000| |3.972267|5.026396|6.995451|8.873723|4.638416|7.161279|3.870294|7.020836|8.767162|0.210163|17.517700|8.809837|0.210113|5.502971|6.639508|5.499082|0.146017|4.034910|0.107582|3.203325|3.100195|3.639312|3.191084|2.602568|2.390289|2.555990|2.759288|3.396193|3.365050|3.691102|5.358551|7.375350|0.092547|0.126854|0.089811|0.191603|0.140575|0.500000| |3.292923|4.185266|5.540610|6.717582|3.645122|5.764813|3.146070|5.536297|8.823990|0.213473|17.555776|8.822227|0.212245|6.899701|7.925106|7.001500|0.222186|4.649715|0.113395|3.742075|3.512473|4.111500|3.436926|2.770620|2.572777|2.812009|2.933170|3.567301|3.587584|4.278211|5.963333|8.976353|0.079154|0.112342|0.074642|0.137407|0.123795|0.302183|0.500000| |4.451563|6.132858|6.978564|7.057233|4.029052|5.933068|3.858381|4.494445|4.958962|0.108931|5.529963|8.834750|0.216209|17.678109|12.400746|5.661828|0.147028|4.147578|0.106935|4.041853|4.839617|7.362044|7.516717|4.991994|3.966607|3.929350|4.228599|5.250852|4.809505|3.236768|4.916451|5.679736|0.107707|0.176770|0.089281|0.101648|0.115216|0.123447|0.141445|0.500000| |3.445716|4.516076|5.548190|6.134584|3.443829|5.310343|3.144293|4.461139|5.819789|0.130173|6.949557|8.889713|0.218245|17.447811|12.448631|7.128805|0.221766|4.714953|0.112261|4.442221|4.699675|6.241922|5.190492|3.868347|3.419151|3.656083|3.730020|4.524509|4.417369|3.819322|5.560526|7.050369|0.084264|0.128367|0.074492|0.102811|0.111444|0.141757|0.207917|0.303150|0.500000| |2.379445|2.674451|3.153164|4.386260|2.750191|4.726286|2.403513|3.716387|4.487740|0.118880|3.712917|3.581082|0.086182|4.521537|8.281534|6.911191|0.201191|8.871085|0.175049|17.478980|8.923569|6.406944|4.493771|3.993037|4.440541|6.220906|4.783514|5.238458|6.164925|6.973982|10.809672|9.949286|0.059366|0.070772|0.060422|0.088523|0.109948|0.086166|0.105774|0.110067|0.129765|0.500000| |2.322078|2.512049|2.929825|4.298973|2.814380|5.024827|2.424339|3.705618|4.060793|0.110016|3.218820|3.100554|0.074444|3.662761|6.752187|5.559494|0.141005|8.906404|0.218605|17.633718|8.865347|5.618314|4.185312|3.954897|4.711902|7.148191|5.194792|5.521091|6.982760|7.010351|13.306773|8.826697|0.057933|0.065073|0.062006|0.089586|0.117712|0.077602|0.087604|0.092150|0.098576|0.303523|0.500000| |4.600659|5.360063|5.520953|6.571945|4.214593|6.315722|4.173285|4.102197|4.001049|0.091372|3.906530|5.199177|0.126851|6.998609|9.693563|4.614927|0.112367|3.924873|0.108260|4.084678|5.601787|8.842216|17.770946|9.034168|5.695731|4.970001|5.704219|7.197080|6.065762|2.986380|4.743047|4.968514|0.113442|0.141885|0.099194|0.093337|0.115400|0.093435|0.097971|0.262381|0.149268|0.104540|0.096402|0.500000| |3.188093|3.307184|3.302721|4.324347|3.049743|4.955240|3.072749|2.907051|2.811295|0.068639|2.659399|3.141160|0.080295|3.831286|5.696321|3.243496|0.081938|3.130487|0.088130|3.543512|4.924546|5.611565|8.943925|17.781417|8.934310|5.640210|9.782730|14.108709|8.819415|2.502701|4.199374|4.067822|0.084081|0.089047|0.079256|0.069888|0.085802|0.066207|0.069248|0.123158|0.094237|0.090867|0.090184|0.217640|0.500000| |2.286248|2.419591|2.676162|3.800257|2.593116|4.549511|2.352157|2.974022|3.056227|0.079226|2.624111|2.731577|0.067434|3.308233|5.726506|3.890034|0.099391|4.683707|0.128538|6.989330|8.979626|5.634995|4.968298|5.647683|8.931761|17.768417|9.765938|8.803793|14.048696|3.744174|6.801557|5.516556|0.058297|0.063556|0.061083|0.072190|0.093040|0.064366|0.070654|0.090344|0.087364|0.165184|0.215692|0.107887|0.124363|0.500000| 1303.797183 -8460.406091 3332.614443 -171.950971 -3995.945436 2690.480177 -1305.465259 2.001279 3D789C0000000002 443613850BA0FE5C 43BC664BF53B2AEA 41F43EEEFA400000 C044FFFFFFFFFFFF 434A1725149DCF8E