Version2.0 2020-08-01T18:27:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)CNC(=O)C(=O)Nc2ccc(cc2)N3CCNC3=O)[N+](=O)[O-] C41412119 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)CNC(=O)C(=O)Nc2ccc(cc2)N3CCNC3=O)[N+](=O)[O-] C01[X(C18H17N5O5)] 129 C1 454 O=C1NCCN1c1ccc(cc1)NC(=O)C(=O)NCc1ccccc1[N+](=O)[O-] O=C1NCCN1c1ccc(cc1)NC(=O)C(=O)NCc1ccccc1[N+](=O)[O-] [O-][N+](=O)c1ccccc1CNC(=O)C(=O)Nc2ccc(cc2)N3CCNC3=O InChIKey=RMPSUMKHLIHFLM-UHFFFAOYSA-N InChI=1S/C18H17N5O5/c24-16(20-11-12-3-1-2-4-15(12)23(27)28)17(25)21-13-5-7-14(8-6-13)22-10-9-19-18(22)26/h1-8H,9-11H2,(H,19,26)(H,20,24)(H,21,25) InChI=1/C18H17N5O5/c24-16(20-11-12-3-1-2-4-15(12)23(27)28)17(25)21-13-5-7-14(8-6-13)22-10-9-19-18(22)26/h1-8H,9-11H2,(H,19,26)(H,20,24)(H,21,25)/f/h19-21H c1ccc(c(c1)CNC(=O)C(=O)Nc2ccc(cc2)N3CCNC3=O)[N+](=O)[O-] C01[X(C18H17N5O5)] 129 C01 454 O=C1NCCN1c1ccc(cc1)NC(=O)C(=O)NCc1ccccc1[N+](=O)[O-] O=C1NCCN1[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)[C]([NH]C[C]1[CH][CH][CH][CH][C]1[N]([O])[O])=O [O]N([O])[C]1[CH][CH][CH][CH][C]1CNC(=O)C(=O)N[C]2[CH][CH][C]([CH][CH]2)N3CCNC3=O InChIKey=RMPSUMKHLIHFLM-UHFFFAOYSA-N InChI=1S/C18H17N5O5/c24-16(20-11-12-3-1-2-4-15(12)23(27)28)17(25)21-13-5-7-14(8-6-13)22-10-9-19-18(22)26/h1-8H,9-11H2,(H,19,26)(H,20,24)(H,21,25) InChI=1/C18H17N5O5/c24-16(20-11-12-3-1-2-4-15(12)23(27)28)17(25)21-13-5-7-14(8-6-13)22-10-9-19-18(22)26/h1-8H,9-11H2,(H,19,26)(H,20,24)(H,21,25)/f/h19-21H 2383.7315189120 -1338.0412263 1-A 20700.6699 100 354 454 |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| -20.61240 -20.61081 -20.55204 -20.55117 -20.52115 -15.86493 -15.61083 -15.60081 -15.60074 -15.58391 -11.37526 -11.37001 -11.36837 -11.31139 -11.28890 -11.28553 -11.28404 -11.28287 -11.28192 -11.28016 -11.27348 -11.26861 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2390.58 2408.70 2429.82 2441.56 2463.57 2532.41 2551.79 2587.08 2594.54 2630.11 2675.12 2781.48 2830.41 2856.86 4609.31 4622.01 4725.66 4738.43 4746.38 4819.20 4828.69 4857.01 4881.56 4884.14 4894.10 4942.71 4969.77 4971.50 5527.09 5566.18 5578.31 0.377130 0.399564 0.400508 0.320117 -1337.664097 -1337.641662 -1337.640718 -1337.721109 2.696327D-04 MUNgauss RevisionA2.0 retrievium 01-Aug-2020 DUDE c1ccc(c(c1)CNC(=O)C(=O)Nc2ccc(cc2)N3CCNC3=O)[N+](=O)[O-] C41412119 RHF 6-31G(d) (6D,10F) C1 383.122969 |X|Y|Z| 26.663713 37.355956 136.360679 51.403167 22 6 7 18 4 |36.858105| |13.759660|36.858105| |7.980409|13.800256|36.858105| |6.950061|7.975725|13.751257|36.858105| |7.860608|6.767020|7.813668|13.661912|36.858105| |13.762089|7.930336|6.897936|8.044893|13.700212|36.858105| |5.023480|4.394480|4.929633|7.346383|12.517923|7.627999|36.858105| |4.164433|3.737747|4.147274|5.691104|7.692150|5.705853|13.180564|53.358707| 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|1.353055|1.302457|1.318176|1.390158|1.452635|1.428793|1.524374|2.337047|1.874547|3.231742|2.184705|3.926137|3.299881|2.953028|3.320728|4.369574|5.163847|4.028822|3.171617|11.167977|12.448828|36.858105| |1.345303|1.284621|1.294119|1.368488|1.443133|1.426902|1.524239|2.328513|1.884658|3.290191|2.178692|3.843304|3.347789|3.000699|3.244476|4.180488|5.334846|4.413854|3.360580|11.729380|8.307515|13.182634|53.358707| |1.470240|1.391954|1.398617|1.487374|1.584690|1.571215|1.684577|2.598332|2.141082|3.757602|2.508556|4.352142|3.976032|3.698672|3.915784|5.186929|7.693998|6.348613|4.370068|18.824710|8.189297|8.200336|18.912221|36.858105| |1.478507|1.388876|1.387239|1.475885|1.585459|1.583910|1.690439|2.590436|2.152641|3.841808|2.482024|4.217307|3.991935|3.648588|3.638999|4.482510|6.494375|6.547748|4.537912|11.223364|5.461673|5.500670|11.359710|15.921849|73.516695| |4.536352|5.158346|7.890061|13.045910|7.653846|5.108937|6.270819|7.296821|3.995897|6.171284|3.415269|6.361922|3.802005|2.387143|2.324065|2.001222|1.808487|1.840016|2.080141|2.188416|1.554330|1.385367|1.846083|1.465009|2.566298|53.358707| |3.935028|4.707831|7.116678|8.378549|5.428229|4.122614|4.576944|5.474818|3.197870|5.077412|2.834452|5.305884|3.251672|2.093922|2.061583|1.808451|1.643558|1.661597|1.850299|2.013342|1.441594|1.294726|1.720451|1.354379|2.368090|21.763059|73.516695| |3.881844|4.112163|5.506807|8.338220|6.804817|4.577446|6.921077|8.943023|4.566250|6.681678|3.962631|7.665061|4.241882|2.639084|2.595030|2.200421|1.958584|1.979734|2.251248|2.350678|1.669810|1.474370|1.963506|1.563113|2.729808|21.650949|16.049195|73.516695| |17.724246|8.916819|5.663828|4.992510|5.621873|8.942181|4.116506|4.836295|3.462965|6.632613|2.841186|4.628745|3.605848|2.264149|2.050835|1.810893|1.737787|1.865266|2.128787|2.111739|1.454658|1.326937|1.802551|1.447612|2.600882|4.916292|5.746533|5.679783|0.500000| |8.892521|17.737392|8.943779|5.664130|4.898278|5.638135|3.522024|4.222102|2.857005|5.067355|2.475471|4.256528|3.068171|1.982015|1.866222|1.665384|1.575325|1.645552|1.836733|1.938680|1.363262|1.245209|1.668677|1.321637|2.342768|5.706676|7.206194|6.100180|0.214065|0.500000| |5.657297|8.899531|17.786428|8.957057|5.610151|4.970748|4.037559|4.823041|3.026529|5.038566|2.655463|4.774882|3.152356|2.033812|1.964735|1.737443|1.606489|1.645714|1.833397|1.972908|1.403946|1.270333|1.689397|1.332340|2.339252|10.046184|14.281666|9.115277|0.124147|0.214266|0.500000| |8.934613|5.648603|4.966645|5.697729|8.968524|17.738886|7.193795|7.666461|5.557721|11.597106|3.929365|6.052021|4.826999|2.832623|2.483109|2.122180|2.016340|2.194828|2.599651|2.393936|1.625294|1.461722|2.003721|1.632405|2.950683|5.631560|6.080151|6.975645|0.216201|0.124115|0.107854|0.500000| |4.849330|4.015695|4.201955|5.598725|8.978702|7.448042|17.660913|12.662811|7.508845|13.667976|4.721071|7.330734|5.356452|3.051920|2.708802|2.267911|2.107439|2.261198|2.696249|2.481351|1.689080|1.503420|2.065799|1.684655|3.036047|6.432783|6.631393|8.883065|0.115578|0.091349|0.096693|0.230989|0.500000| |4.220857|3.925847|4.586696|6.780538|8.818627|5.737220|17.679443|12.597428|5.903167|9.050991|4.319224|7.452350|4.686942|2.782710|2.596924|2.185651|1.989573|2.072275|2.411596|2.365819|1.641618|1.457329|1.980350|1.595855|2.838680|9.246606|8.895533|14.124743|0.097757|0.089539|0.109009|0.148049|0.303171|0.500000| |3.712452|3.510365|4.040071|5.510497|6.425477|4.740852|8.988910|26.008049|9.514211|10.859325|7.731983|14.956413|6.869065|3.876100|3.681457|2.912540|2.534220|2.599567|3.101848|2.924661|2.028597|1.750466|2.350552|1.914677|3.355314|7.882573|7.671321|14.110443|0.088218|0.082147|0.099102|0.124902|0.180699|0.222733|0.500000| |2.939256|2.573605|2.566884|2.923407|3.496841|3.495254|4.022818|7.042643|8.039820|15.673013|9.679211|10.922312|25.987668|9.226467|5.719021|4.269983|4.041197|4.881032|7.537585|4.247968|2.669755|2.270289|3.180978|2.776943|5.077227|3.683484|4.121179|5.259671|0.078231|0.063918|0.063736|0.108047|0.115945|0.095327|0.127661|0.500000| |2.220143|2.114741|2.225235|2.504926|2.688191|2.491377|2.994735|5.273797|4.420388|6.655467|6.867612|14.811229|9.518318|8.918942|17.815825|8.940680|5.629951|4.953508|5.660994|5.693636|3.902132|2.978193|3.884908|3.299609|5.440668|3.462179|3.992280|5.148875|0.057828|0.053704|0.058101|0.070164|0.078431|0.077750|0.116426|0.142802|0.500000| |1.769742|1.700006|1.759486|1.914208|2.016856|1.923534|2.176755|3.546528|2.891964|4.709142|3.768313|7.200065|5.669813|5.679314|9.018127|17.751803|8.893658|5.653252|4.994288|9.758203|7.452084|4.665080|5.701305|4.816466|7.130921|2.635379|3.139138|3.790249|0.047079|0.044163|0.046671|0.054343|0.058329|0.057440|0.076007|0.098025|0.218880|0.500000| |1.792228|1.656775|1.642761|1.759386|1.924480|1.941429|2.057689|3.216658|2.787282|5.052872|3.291939|5.345715|5.741965|5.638329|4.953685|5.666564|8.898802|17.818386|8.974315|9.659929|4.627048|4.010936|6.333942|6.934102|14.667101|2.304985|2.736817|3.207753|0.049315|0.043290|0.042734|0.057203|0.058027|0.052853|0.064143|0.115934|0.107667|0.124087|0.500000| |2.268419|2.035663|2.004680|2.188459|2.485838|2.535919|2.713244|4.355685|4.093111|7.796197|4.851093|7.057149|10.001755|8.903212|5.660406|4.989584|5.652899|8.994534|17.697409|5.681572|3.257169|2.784861|4.069314|3.795485|7.309116|2.803464|3.252818|3.921068|0.062215|0.052205|0.051041|0.076860|0.077949|0.067549|0.083684|0.231067|0.124217|0.108197|0.217909|0.500000| |1.467334|1.414838|1.450999|1.552758|1.624008|1.570193|1.731649|2.710042|2.170992|3.654474|2.621048|4.842348|3.921200|3.619039|4.470622|6.517958|6.603742|4.501231|3.642276|12.312742|17.540032|8.785719|9.228060|6.554479|8.461266|2.132931|2.586071|3.013818|0.039504|0.037224|0.038798|0.044471|0.047026|0.046186|0.057209|0.072394|0.112249|0.227851|0.112699|0.084948|0.500000| |1.546737|1.494510|1.523602|1.614896|1.681705|1.639393|1.762085|2.759817|2.221529|3.748207|2.686238|4.939366|4.041361|3.747712|4.584548|6.611607|6.841112|4.715656|3.798288|12.343178|17.614878|8.704970|8.081392|5.987669|7.889617|2.198590|2.664916|3.080120|0.041775|0.039482|0.040756|0.046250|0.047631|0.046516|0.058177|0.074654|0.113841|0.217111|0.117755|0.088400|0.300355|0.500000| |1.276090|1.234612|1.254349|1.321806|1.373644|1.345261|1.441657|2.198808|1.744042|2.994921|2.016922|3.660211|2.993659|2.623196|2.964160|3.778645|4.187303|3.356728|2.752792|8.027042|8.724233|17.614864|12.335714|5.948933|7.864445|1.804270|2.213251|2.508636|0.034699|0.032839|0.033721|0.038091|0.039412|0.038538|0.045947|0.057206|0.075816|0.115522|0.092124|0.067908|0.222684|0.190584|0.500000| |1.346953|1.298686|1.308558|1.370491|1.427708|1.412286|1.483887|2.263785|1.813723|3.140313|2.095980|3.752466|3.159118|2.792016|3.084790|3.928313|4.607184|3.769647|3.012428|9.116775|8.770456|17.524547|12.291937|6.639265|8.665530|1.850625|2.264196|2.556396|0.036825|0.034633|0.035076|0.040065|0.040627|0.039287|0.047000|0.060788|0.077251|0.114242|0.105909|0.074491|0.174855|0.221680|0.300241|0.500000| |1.279048|1.220978|1.225332|1.290144|1.359693|1.350960|1.430534|2.164880|1.746411|3.072823|1.987108|3.485527|3.039206|2.663215|2.810915|3.467978|4.312920|3.825068|2.999370|8.359658|5.865496|8.902476|26.046126|9.447702|13.415843|1.735706|2.119646|2.399119|0.035118|0.032473|0.032673|0.038765|0.039714|0.037968|0.044410|0.059692|0.069468|0.095623|0.115721|0.076132|0.140155|0.129301|0.202900|0.211344|0.500000| 1335.957619 -7901.745494 3018.123366 -174.108443 -3721.772953 2383.731690 -1338.041263 2.001560 4062000000000004 4447A4EF2BB85D99 43CE43C17FA44ED8 41E6D1DE7FFFFFFF 33A011C2D10134D8 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