Version2.1 2020-08-16T02:29:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 30-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COCCCNc1nc(c(c(n1)Nc2c(c3c(s2)CCC3)C(=O)N)[N+](=O)[O-])N C41301736 RHF 6-31G(d) (6D,7F) COCCCNc1nc(c(c(n1)Nc2c(c3c(s2)CCC3)C(=O)N)[N+](=O)[O-])N C01[X(C16H21N7O4S1)] 141 C1 466 COCCCNc1nc(N)c(c(n1)Nc1sc2c(c1C(=O)N)CCC2)[N+](=O)[O-] COCCCNc1nc(N)c(c(n1)Nc1sc2c(c1C(=O)N)CCC2)[N+](=O)[O-] COCCCNc1nc(N)c(c(Nc2sc3CCCc3c2C(N)=O)n1)[N+]([O-])=O InChIKey=FCCXPDYQXJWKPH-UHFFFAOYSA-N InChI=1S/C16H21N7O4S/c1-27-7-3-6-19-16-20-12(17)11(23(25)26)14(22-16)21-15-10(13(18)24)8-4-2-5-9(8)28-15/h2-7H2,1H3,(H2,18,24)(H4,17,19,20,21,22) InChI=1/C16H21N7O4S/c1-27-7-3-6-19-16-20-12(17)11(23(25)26)14(22-16)21-15-10(13(18)24)8-4-2-5-9(8)28-15/h2-7H2,1H3,(H2,18,24)(H4,17,19,20,21,22)/f/h19,21H,17-18H2 COCCCNc1nc(c(c(n1)Nc2c(c3c(s2)CCC3)C(=O)N)[N+](=O)[O-])N C01[X(C16H21N7O4S1)] 141 C01 466 COCCCNc1nc(N)c(c(n1)Nc1sc2c(c1C(=O)N)CCC2)[N+](=O)[O-] COCCC[NH][C]1[N][C]([C]([C]([N]1)[NH2])[N]([O])[O])N[C]1SC2=[C]([C]=1C(=O)N)CCC2 COCCCN[C]1[N][C](N)[C]([C]([N]1)Nc2sc3CCCc3c2C(N)=O)N([O])[O] InChIKey=FCCXPDYQXJWKPH-UHFFFAOYSA-N InChI=1S/C16H21N7O4S/c1-27-7-3-6-19-16-20-12(17)11(23(25)26)14(22-16)21-15-10(13(18)24)8-4-2-5-9(8)28-15/h2-7H2,1H3,(H2,18,24)(H4,17,19,20,21,22) InChI=1/C16H21N7O4S/c1-27-7-3-6-19-16-20-12(17)11(23(25)26)14(22-16)21-15-10(13(18)24)8-4-2-5-9(8)28-15/h2-7H2,1H3,(H2,18,24)(H4,17,19,20,21,22)/f/h19,21H,17-18H2 2785.5818763559 -1696.1378492 1-A 16589.3325 107 359 466 |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| -91.97379 -20.59678 -20.59602 -20.56892 -20.52427 -15.86188 -15.62259 -15.59980 -15.59787 -15.57995 -15.55843 -15.55649 -11.37551 -11.37346 -11.37199 -11.35350 -11.32721 -11.28918 -11.28625 -11.27583 -11.27566 -11.24057 -11.23971 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|1.340729|2.639063|1.572631|1.793594|1.932955|3.080469|2.513352|3.138721|2.460723|2.998839|3.454293|4.137333|6.218006|5.314600|8.108448|6.561502|4.540399|27.712944|3.674881|4.162207|6.134810|15.886498|73.516695| |1.440974|2.848851|1.728504|1.985537|2.204600|3.566757|3.040289|3.845247|3.132394|4.059188|4.638633|5.118789|8.854860|6.337805|7.821854|5.121297|4.025419|28.845016|3.149584|3.203105|4.188043|13.964316|15.125999|53.358707| |1.697196|3.358491|2.144387|2.453559|2.989832|4.787360|4.664768|7.036700|7.699912|13.530338|7.626115|7.046914|8.846848|4.406157|3.701955|2.933629|2.816391|24.351723|2.306851|2.161366|2.423338|3.706176|5.539342|5.973045|53.358707| |1.578614|3.116652|1.956961|2.237249|2.642763|4.249856|3.969389|5.567755|5.349496|8.437518|6.850112|6.348406|9.906219|4.898368|4.299981|3.263018|3.013165|25.157920|2.435356|2.327327|2.682878|4.576673|6.695121|7.846727|21.496945|73.516695| |1.638822|3.203400|2.048733|2.289535|2.780604|4.253836|3.982384|6.362908|6.928260|8.433903|5.321689|5.585104|6.274861|3.447381|3.008051|2.477390|2.393548|20.158315|2.015892|1.903511|2.106532|3.054671|4.732753|4.846182|21.524853|16.119033|73.516695| |2.041471|4.026136|2.696458|3.008059|3.961576|5.753832|5.533487|11.610055|14.349346|7.805506|5.167620|6.396064|5.326532|3.101412|2.606999|2.252036|2.288832|20.079650|1.963595|1.795177|1.916079|2.476967|3.866934|3.703184|8.894954|8.223231|13.032578|53.358707| |17.505406|16.460749|7.216089|4.737877|3.754735|4.091143|2.537573|3.374862|2.124748|1.904116|1.954531|3.023168|2.396024|1.733505|1.555177|1.540898|1.692989|13.755437|1.640467|1.448295|1.402880|1.407468|2.325293|1.908194|2.285161|2.767923|2.899210|2.779925|0.500000| |17.505091|16.460606|7.215932|4.736941|3.754510|4.090540|2.537787|3.377147|2.126555|1.905386|1.954425|3.022215|2.394619|1.730157|1.555373|1.535453|1.677960|13.604387|1.622227|1.434582|1.399364|1.412536|2.324971|1.929444|2.287576|2.772010|2.901812|2.783375|0.299519|0.500000| |17.622775|16.899631|5.866187|4.366761|3.336637|3.816597|2.359969|3.062715|1.946356|1.781544|1.859122|2.881708|2.313556|1.701711|1.540195|1.544887|1.705783|13.651317|1.678519|1.476496|1.418300|1.389699|2.301350|1.874323|2.146855|2.631480|2.701418|2.516025|0.299783|0.299781|0.500000| |7.291936|16.560158|17.473362|8.830593|6.870021|6.316469|3.687034|4.927812|2.916070|2.511569|2.569308|4.107367|3.029820|2.143708|1.872859|1.813076|1.990098|16.849910|1.868010|1.630639|1.612025|1.681902|2.722183|2.318459|2.910787|3.452850|3.664875|3.745381|0.175842|0.216897|0.147697|0.500000| |7.294630|16.559985|17.473949|8.830855|6.868457|6.316381|3.685413|4.919838|2.911026|2.508288|2.569045|4.108743|3.032092|2.149628|1.872193|1.821678|2.014747|17.133675|1.895475|1.650460|1.617111|1.673166|2.722312|2.281757|2.905483|3.444569|3.659312|3.736711|0.216995|0.175931|0.147724|0.301386|0.500000| |4.886082|13.121282|8.943696|17.541823|8.844603|9.690200|4.812784|5.558096|3.201279|2.887101|3.182829|5.487264|3.765583|2.763356|2.344797|2.319086|2.674085|23.802304|2.503443|2.088241|2.013806|2.015444|3.242169|2.692754|3.241717|3.903712|3.925400|3.822192|0.127223|0.117155|0.118582|0.174005|0.212958|0.500000| |4.885298|13.122765|8.942239|17.542821|8.845584|9.690126|4.816031|5.568794|3.207620|2.891904|3.183259|5.483994|3.761279|2.750993|2.346223|2.301658|2.617718|23.063520|2.441690|2.048864|2.004204|2.030779|3.242062|2.753472|3.248875|3.915592|3.931962|3.830964|0.117160|0.127153|0.118576|0.212866|0.173996|0.302470|0.500000| |3.783812|8.375461|6.867346|8.825198|17.571778|12.471066|6.879021|9.413142|4.749143|3.784500|3.837248|6.480727|4.194722|2.836014|2.370086|2.213012|2.419759|21.786876|2.167545|1.877056|1.901154|2.102985|3.318666|2.948581|4.086072|4.671938|5.043305|5.709821|0.099659|0.105602|0.089045|0.205357|0.169823|0.173251|0.211248|0.500000| |3.784872|8.376085|6.870490|8.824345|17.567863|12.463005|6.866786|9.361375|4.728479|3.773207|3.835458|6.483581|4.199591|2.848712|2.368043|2.227883|2.463224|22.396516|2.209675|1.906661|1.908897|2.085605|3.318165|2.874092|4.071473|4.651246|5.029315|5.681551|0.105640|0.099702|0.089056|0.169992|0.205419|0.211130|0.173249|0.303455|0.500000| |3.107554|7.087784|4.734231|7.557552|8.963345|26.065825|9.629892|8.228405|4.492783|4.220315|5.198111|10.990420|5.779786|4.208732|3.290456|3.135206|3.681439|37.854202|3.177331|2.575378|2.564218|2.702000|4.180517|3.625128|4.393842|5.269011|5.046703|4.828554|0.081463|0.081380|0.078593|0.118403|0.118613|0.210992|0.209853|0.186527|0.187207|0.500000| |1.663876|3.335829|2.075056|2.440780|2.836056|4.807128|4.465393|5.572570|4.776649|7.368999|9.528347|8.239722|25.986590|9.331892|7.279778|4.769388|4.277527|37.197631|3.200514|3.004804|3.579522|6.988519|8.983472|11.106924|10.181817|18.074763|9.100208|5.192037|0.045237|0.045210|0.043590|0.056341|0.056385|0.067675|0.067599|0.076177|0.076270|0.097254|0.500000| |1.753485|3.553972|2.028290|2.387492|2.361841|3.777704|2.725124|3.149530|2.205750|2.415273|2.936590|4.313597|4.445818|4.201970|4.299648|5.934382|8.742987|41.290555|17.558076|8.645820|5.644249|3.330711|5.684355|3.783507|2.987268|4.067316|3.439918|2.608104|0.047009|0.045893|0.048058|0.052400|0.054059|0.072113|0.068333|0.059807|0.062267|0.088018|0.081561|0.500000| |1.758298|3.570557|2.032937|2.400275|2.366074|3.798531|2.732650|3.144125|2.199270|2.412995|2.949223|4.347423|4.485485|4.294719|4.500918|6.316037|8.861709|40.564205|17.516598|8.644732|6.190549|3.482320|5.825864|4.001923|2.982179|4.073181|3.425726|2.595836|0.046520|0.046501|0.048262|0.053236|0.053254|0.070755|0.070723|0.060982|0.060986|0.089100|0.081937|0.302651|0.500000| |1.451938|2.878422|1.654041|1.894359|1.918499|3.012943|2.258258|2.710117|1.968146|2.200663|2.596257|3.572984|4.098341|3.807947|4.458250|6.509045|6.570445|30.024135|8.807948|17.568712|8.804085|3.758335|7.020407|4.051093|2.844247|3.996303|3.292402|2.369671|0.039214|0.038481|0.039741|0.043487|0.044540|0.055830|0.053809|0.049724|0.051289|0.067310|0.079337|0.225282|0.175552|0.500000| |1.442478|2.856624|1.627539|1.858771|1.860389|2.902920|2.149851|2.578276|1.860194|2.061281|2.421781|3.370002|3.773247|3.474449|4.058511|5.809764|5.846955|27.352771|8.649319|17.577169|8.635457|3.489810|6.406395|3.875208|2.657584|3.715566|3.091094|2.247239|0.038600|0.038423|0.039693|0.043085|0.043326|0.054208|0.053746|0.048719|0.049050|0.065198|0.072762|0.189605|0.219769|0.303013|0.500000| |1.415480|2.805302|1.630351|1.871996|1.931655|3.066709|2.356254|2.838567|2.099493|2.407897|2.860682|3.810183|4.719275|4.485837|6.100297|8.871135|6.354141|30.206107|6.186845|8.655684|17.519333|5.506648|10.246928|5.669585|3.163200|4.570436|3.613256|2.516342|0.037861|0.038126|0.038502|0.043749|0.043346|0.053459|0.054222|0.051351|0.050692|0.067795|0.093060|0.129755|0.159397|0.175644|0.219662|0.500000| |1.359984|2.684055|1.566472|1.789369|1.861854|2.945547|2.289594|2.788874|2.088131|2.415025|2.838128|3.700079|4.748171|4.444803|6.196282|8.779191|6.007471|29.104070|5.646729|8.639289|17.624836|5.890021|12.591765|5.680370|3.224475|4.718254|3.686659|2.514643|0.036726|0.036486|0.036912|0.041820|0.042174|0.051547|0.050909|0.049136|0.049697|0.064410|0.096096|0.129418|0.129836|0.224585|0.188885|0.303609|0.500000| |1.517357|3.013268|1.838770|2.126419|2.381738|3.892448|3.358113|4.223107|3.443786|4.515503|5.240885|5.717425|9.848369|6.651923|7.234233|4.835541|3.993515|30.099437|3.112680|3.061065|3.879305|9.283832|10.954771|26.056564|6.468434|10.770800|6.730370|4.008689|0.040829|0.041612|0.040147|0.050606|0.049217|0.058269|0.060605|0.065580|0.062646|0.080441|0.238715|0.076200|0.082469|0.077941|0.076287|0.109139|0.103271|0.500000| |1.345308|2.638124|1.594371|1.807679|1.995057|3.161963|2.661936|3.438423|2.810675|3.536116|3.830326|4.323875|6.728269|4.768112|5.733585|4.235109|3.397221|23.852379|2.779048|2.890072|3.726316|9.510980|13.981759|26.005466|5.379387|9.152675|5.946429|3.418041|0.036423|0.036872|0.035786|0.043823|0.043072|0.049920|0.051096|0.054818|0.053370|0.065182|0.168301|0.068855|0.072614|0.075433|0.072748|0.104892|0.106237|0.313427|0.500000| 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