Version2.4 2021-05-18T19:42:24Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cc2cnn(c2nc1)C(C)C C51846042 RHF 6-31G(d) (6D,7F) CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cc2cnn(c2nc1)C(C)C C01[X(C16H24N6O4S1)] 147 C1 457 CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cnc2c(c1)cnn2C(C)C CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cnc2c(c1)cnn2C(C)C CC[S](=O)(=O)NCCCNC(=O)C(=O)Nc1cnc2n(ncc2c1)C(C)C InChIKey=ZSIDJAIGXDLNQZ-UHFFFAOYSA-N InChI=1S/C16H24N6O4S/c1-4-27(25,26)20-7-5-6-17-15(23)16(24)21-13-8-12-9-19-22(11(2)3)14(12)18-10-13/h8-11,20H,4-7H2,1-3H3,(H,17,23)(H,21,24) InChI=1/C16H24N6O4S/c1-4-27(25,26)20-7-5-6-17-15(23)16(24)21-13-8-12-9-19-22(11(2)3)14(12)18-10-13/h8-11,20H,4-7H2,1-3H3,(H,17,23)(H,21,24)/f/h17,21H CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cc2cnn(c2nc1)C(C)C C01[X(C16H24N6O4S1)] 147 C01 457 CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cnc2c(c1)cnn2C(C)C CCS(=O)(=O)NCCC[NH][C](=O)[C]([NH][C]1[CH][N][C]2[C]([CH]1)[CH]=[N][N]2C(C)C)=O CC[S](=O)(=O)NCCCNC(=O)C(=O)N[C]1[CH][N][C]2[C]([CH]1)C=NN2C(C)C InChIKey=ZSIDJAIGXDLNQZ-UHFFFAOYSA-N InChI=1S/C16H24N6O4S/c1-4-27(25,26)20-7-5-6-17-15(23)16(24)21-13-8-12-9-19-22(11(2)3)14(12)18-10-13/h8-11,20H,4-7H2,1-3H3,(H,17,23)(H,21,24) InChI=1/C16H24N6O4S/c1-4-27(25,26)20-7-5-6-17-15(23)16(24)21-13-8-12-9-19-22(11(2)3)14(12)18-10-13/h8-11,20H,4-7H2,1-3H3,(H,17,23)(H,21,24)/f/h17,21H 2483.9667068075 -1643.4839504 1-A 27753.7895 105 352 457 |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| -92.20438 -20.56076 -20.55550 -20.55412 -20.55280 -15.62907 -15.62175 -15.60671 -15.60425 -15.59877 -15.57850 -11.37802 -11.37324 -11.30157 -11.29287 -11.29147 -11.28589 -11.28216 -11.27317 -11.27226 -11.26218 -11.25921 -11.23783 -11.23705 -11.23631 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14.00307 12.00000 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 2834.1310 48628.4882 49015.6746 0.99999 -0.00259 -0.00339 0.00262 0.99995 0.00991 0.00336 -0.00992 0.99995 1 0.03056 0.00178 0.00177 0.63679 0.03711 0.03682 11.51 18.37 28.92 31.28 44.40 46.38 67.76 90.99 106.65 120.52 144.35 146.42 185.82 216.00 255.78 277.78 282.68 325.56 330.11 348.55 357.95 377.53 388.48 412.28 426.11 466.20 496.08 523.82 534.96 575.83 598.82 660.23 664.59 697.36 721.30 741.83 764.99 800.42 840.99 857.52 868.57 925.46 943.15 946.61 955.58 961.90 1041.25 1052.89 1075.95 1132.20 1153.70 1200.60 1226.93 1241.46 1256.40 1297.82 1306.31 1348.57 1374.70 1408.28 1408.60 1469.88 1485.33 1490.11 1515.47 1522.97 1552.87 1558.40 1572.72 1651.98 1660.76 1669.70 1680.49 1697.46 1717.62 1720.67 1794.98 1798.75 1819.38 1825.43 1834.59 1894.79 1928.43 1932.55 1950.60 1989.96 2020.42 2043.43 2065.65 2086.21 2094.21 2111.44 2117.15 2118.13 2123.22 2147.17 2190.21 2211.75 2232.71 2241.82 2250.70 2262.05 2269.41 2307.19 2310.51 2329.61 2343.08 2352.21 2353.51 2356.28 2358.77 2362.60 2369.08 2374.21 2375.10 2384.42 2458.78 2484.02 2552.60 2585.82 2634.07 2787.20 2825.67 4619.05 4627.53 4633.17 4644.35 4656.90 4667.92 4686.77 4708.08 4711.22 4715.62 4719.29 4736.18 4742.28 4744.81 4754.69 4756.43 4759.07 4782.75 4813.38 4945.44 4965.57 5480.02 5519.73 5565.09 0.448572 0.474686 0.475631 0.385459 -1643.035378 -1643.009264 -1643.008320 -1643.098492 3.024384D-04 MUNgauss RevisionA2.1 retrievium 18-May-2021 DUDE CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cc2cnn(c2nc1)C(C)C C51846042 RHF 6-31G(d) (6D,10F) C1 396.157975 |X|Y|Z| 31.971353 28.570473 160.982389 52.781971 9 6 7 6 3 |36.858105| |12.474638|36.858105| |6.965269|10.712908|388.023441| |6.057575|7.327098|94.451543|73.516695| |5.985503|7.300924|94.521571|13.597429|73.516695| |4.686069|7.080402|82.496083|13.504264|13.725697|53.358707| |3.780450|5.153330|50.003406|11.753201|9.050478|17.729456|36.858105| |3.146107|3.908584|38.960023|10.209492|8.031775|10.348246|12.472878|36.858105| |2.639912|3.149101|28.083036|7.668811|5.942892|6.741807|7.542504|12.462337|36.858105| |2.289644|2.629954|23.212494|6.355491|5.200978|5.203660|4.982512|7.681405|13.140865|53.358707| |2.049603|2.340339|20.253400|5.312662|4.703952|4.573725|4.134336|5.832263|7.810407|19.513095|36.858105| |2.007927|2.319047|19.783148|5.001586|4.631463|4.621830|4.132315|5.473884|6.721310|11.473953|15.815513|73.516695| |1.824517|2.028330|17.274147|4.572544|4.111859|3.710366|3.173005|4.174295|5.034088|10.825326|12.374873|14.163666|36.858105| |1.815802|1.989608|16.928623|4.593520|4.023434|3.521695|2.983487|3.877881|4.616925|9.671179|7.974164|9.796762|15.847695|73.516695| |1.662625|1.841391|15.409722|3.984284|3.730110|3.315515|2.759886|3.454939|3.955856|7.307428|7.996551|12.742851|14.263300|14.873297|53.358707| |1.498463|1.635157|13.480907|3.484017|3.302422|2.834367|2.302248|2.779842|3.085140|5.352830|5.061746|8.364496|7.709924|11.503509|18.371806|36.858105| |1.448001|1.560601|12.823006|3.358427|3.146334|2.636660|2.125484|2.546566|2.807419|4.835852|4.212263|6.668830|6.313342|11.571779|10.512478|13.852636|36.858105| |1.315025|1.405557|11.393341|2.964678|2.816587|2.321103|1.843489|2.152430|2.329759|3.837444|3.238043|5.334632|4.329771|7.881192|7.022274|8.093141|13.641392|36.858105| |1.230438|1.301955|10.462071|2.731651|2.593784|2.101399|1.653943|1.902342|2.038627|3.281384|2.666467|4.397734|3.388845|6.384261|5.123948|5.059104|7.235711|13.345511|36.858105| |1.147893|1.212640|9.662691|2.501891|2.405256|1.942016|1.517679|1.722433|1.830746|2.887851|2.346504|3.962133|2.871675|5.247189|4.401132|4.227436|5.262180|8.519759|14.757493|53.358707| |1.156228|1.229125|9.795519|2.515066|2.440604|1.989474|1.556051|1.765525|1.876630|2.955488|2.453083|4.225717|2.986238|5.252854|4.785142|4.750442|5.408790|8.621669|8.938861|19.318872|53.358707| |1.250021|1.339081|10.770544|2.766761|2.674282|2.209549|1.743624|2.007854|2.154228|3.464029|2.957682|5.081104|3.741808|6.426271|6.354908|7.114013|7.930081|13.672659|8.597645|11.721670|19.210668|36.858105| |1.278676|1.380931|11.111456|2.826203|2.758427|2.311701|1.828223|2.104179|2.257921|3.612216|3.176043|5.652228|3.924268|6.351674|7.135950|7.895124|6.702080|7.870371|5.421063|7.407602|10.801660|14.325908|53.358707| |1.392419|1.517895|12.344638|3.141306|3.047295|2.603188|2.084894|2.445737|2.658971|4.363832|4.029482|7.222132|5.173670|7.830229|10.812548|13.470605|7.912895|7.093259|4.702330|5.897063|7.378696|8.587998|19.907626|36.858105| |1.078271|1.144304|9.038364|2.303114|2.259306|1.835633|1.425491|1.594735|1.681241|2.594290|2.138399|3.755476|2.504908|4.347966|3.971843|3.693546|3.898271|5.235164|5.419748|10.631919|17.786575|7.535897|8.471580|4.382390|36.858105| |1.014650|1.073801|8.408656|2.148500|2.090276|1.703553|1.326221|1.470167|1.560500|2.386551|1.941601|3.405176|2.242275|3.927391|3.474361|3.120127|3.308805|4.241548|4.591258|8.608433|10.566558|5.370017|6.305848|3.561730|12.473487|36.858105| |1.046468|1.104654|8.715972|2.214415|2.197144|1.756066|1.348958|1.501789|1.559512|2.383972|1.941318|3.408038|2.241118|3.922168|3.475708|3.121333|3.310010|4.242841|4.591664|8.606609|10.566361|5.372249|6.309093|3.563265|12.473394|7.504205|36.858105| |17.595479|8.801722|45.986598|9.642071|11.785039|5.916433|3.444808|2.972308|2.476173|2.980917|1.983642|3.459642|1.782820|3.155044|2.224261|1.480627|1.433086|1.305966|1.224322|1.557276|1.568241|1.243153|1.729344|1.379556|1.075960|1.009515|1.049243|0.500000| |17.598526|8.798330|45.917049|11.955239|9.499044|5.913171|3.709812|3.170285|2.700331|3.203525|2.078757|3.569363|1.861865|3.331627|2.289150|1.517555|1.477000|1.338825|1.256305|1.589106|1.592934|1.264648|1.751244|1.400493|1.087371|1.024807|1.054231|0.300634|0.500000| |17.574280|8.887563|36.740911|8.212658|8.154866|5.366630|3.303648|2.755612|2.378240|2.822036|1.873402|3.283690|1.675802|2.959746|2.094486|1.394399|1.347688|1.230797|1.155139|1.472804|1.484430|1.174690|1.636378|1.303681|1.021397|0.964865|0.991440|0.301085|0.300961|0.500000| |8.757285|17.608632|58.219723|9.737945|12.200009|9.185396|4.749561|3.621509|2.931698|3.362477|2.246495|4.027729|1.946844|3.359419|2.437302|1.593614|1.511432|1.367121|1.264623|1.611220|1.640831|1.312172|1.851671|1.493252|1.127814|1.057344|1.090417|0.210226|0.172321|0.211166|0.500000| |8.765036|17.594951|58.113570|12.145443|9.717863|9.172599|5.526816|3.998190|3.325637|3.692177|2.387481|4.203588|2.051129|3.575136|2.523429|1.639947|1.563258|1.404992|1.300009|1.646602|1.669215|1.337549|1.878641|1.519908|1.140996|1.074961|1.096053|0.172410|0.210454|0.211205|0.300855|0.500000| |4.106209|5.736999|61.638068|10.497160|13.916116|25.920322|9.078220|6.906815|4.554919|5.025855|3.378819|6.212378|2.752465|4.580813|3.401912|2.136734|1.970839|1.738109|1.567332|1.977792|2.036955|1.665275|2.386484|1.977846|1.384115|1.277184|1.328104|0.111142|0.104394|0.097728|0.165104|0.145120|0.500000| |3.343619|4.487051|38.183503|8.676353|7.508816|12.612334|17.568872|8.819842|6.878425|6.307451|4.054633|7.602997|3.074646|5.027523|3.724355|2.277459|2.074963|1.807885|1.616089|2.031118|2.098019|1.728649|2.491981|2.091729|1.420258|1.324690|1.338565|0.084967|0.089572|0.083998|0.121500|0.136198|0.215113|0.500000| |4.044745|5.460330|48.453918|13.063238|8.290091|12.540519|17.619075|8.826446|6.891029|6.285255|3.724493|6.423194|2.949042|5.056877|3.469460|2.155988|2.020585|1.760943|1.594205|1.989134|2.025271|1.656887|2.343322|1.946855|1.363039|1.277094|1.289357|0.098611|0.113847|0.098464|0.131602|0.176541|0.179602|0.303517|0.500000| |3.324069|4.000513|42.453840|12.385643|8.824471|9.431017|8.876739|17.578187|8.848467|9.458416|5.187875|8.178359|4.042820|7.019617|4.492791|2.714591|2.549491|2.157517|1.925054|2.358480|2.392179|1.988102|2.794328|2.362873|1.580270|1.454861|1.498014|0.088092|0.095243|0.079265|0.099962|0.110810|0.173472|0.173638|0.211600|0.500000| |2.893280|3.556280|34.856275|8.433962|7.853782|9.410418|8.860568|17.537027|8.895791|9.593515|6.252885|11.251824|4.400636|6.957620|5.107392|2.976004|2.665458|2.248348|1.965757|2.431484|2.517250|2.118421|3.061752|2.641728|1.673020|1.527987|1.577810|0.077723|0.079426|0.070961|0.095045|0.098210|0.203351|0.212200|0.173554|0.301893|0.500000| |2.473271|2.970472|25.299578|6.581324|5.417757|6.284317|6.916229|8.819076|17.608472|12.609925|7.375352|13.220601|4.690218|7.319768|5.305553|3.032259|2.699964|2.262877|1.972062|2.434762|2.522102|2.128661|3.082727|2.676134|1.673854|1.559534|1.544054|0.064336|0.069240|0.062891|0.078573|0.088040|0.120290|0.207021|0.171876|0.173439|0.211742|0.500000| |2.712136|3.193681|27.646111|7.975111|5.690821|6.247135|6.841762|8.820651|17.577216|12.616872|5.860050|8.927988|4.316323|7.486538|4.668458|2.778564|2.599644|2.184516|1.942397|2.373893|2.408728|2.008090|2.825997|2.402492|1.588128|1.488277|1.475284|0.069568|0.078568|0.068089|0.080794|0.095957|0.112634|0.168795|0.204781|0.212528|0.173845|0.302497|0.500000| |2.244923|2.523471|22.196199|6.281605|5.005173|4.722619|4.337428|6.280019|8.921521|26.023497|9.585079|10.897782|7.814106|15.097485|6.917361|3.905416|3.708528|2.920351|2.524822|2.981715|3.001430|2.570754|3.561072|3.112883|1.916867|1.767382|1.765653|0.059798|0.064985|0.056381|0.065147|0.072026|0.092324|0.109275|0.116508|0.179231|0.156319|0.181310|0.225515|0.500000| |1.675521|1.872883|15.615077|3.969671|3.781490|3.428721|2.857142|3.536881|4.013190|7.038959|8.032635|15.666579|9.681334|10.926123|25.977753|9.190536|5.714461|4.304154|3.263519|3.961805|4.392097|4.181799|6.769943|7.536756|2.776309|2.437804|2.440769|0.045713|0.046719|0.043173|0.051013|0.052421|0.072509|0.080276|0.072247|0.091138|0.109490|0.114267|0.094597|0.128293|0.500000| |1.512616|1.625240|13.437251|3.571710|3.278519|2.737429|2.219371|2.688997|2.989252|5.266233|4.406945|6.636558|6.831265|14.820771|9.450629|8.912939|17.802453|8.791349|6.299629|6.163811|5.924843|5.619397|6.627393|5.618120|3.286315|2.887056|2.887929|0.041508|0.043149|0.038967|0.043387|0.045273|0.056367|0.059450|0.059076|0.076009|0.076917|0.078100|0.077808|0.117023|0.142042|0.500000| |1.231317|1.295556|10.402886|2.737447|2.575587|2.069680|1.627248|1.868710|2.000453|3.211546|2.549686|4.148956|3.211266|6.268036|4.635087|4.301232|6.081479|8.432959|17.788520|12.624434|8.240610|5.831398|5.713273|3.852735|4.274023|3.848872|3.849040|0.034030|0.035080|0.032095|0.034809|0.035937|0.042666|0.043892|0.043861|0.053028|0.053124|0.053280|0.053498|0.069690|0.081917|0.167191|0.500000| |1.411999|1.550484|12.578570|3.165314|3.104084|2.689810|2.155339|2.510643|2.718934|4.373128|4.113674|7.840314|4.877547|7.088895|10.075978|8.858389|5.645809|5.061689|3.718690|4.801773|5.883605|5.969695|12.816262|17.672866|3.790751|3.171211|3.172406|0.038825|0.039228|0.036778|0.042627|0.043162|0.057136|0.060838|0.055418|0.066256|0.076332|0.077548|0.067437|0.084297|0.233691|0.123817|0.087866|0.500000| |1.094989|1.167547|9.222643|2.336783|2.305697|1.887448|1.466764|1.639543|1.728030|2.659296|2.218889|3.957988|2.574819|4.371330|4.172288|3.864637|3.844705|4.884975|4.596088|7.928421|12.821252|7.415818|10.016297|4.909429|17.620213|8.895475|8.895457|0.030338|0.030572|0.028822|0.032070|0.032348|0.039677|0.040819|0.038772|0.044797|0.048093|0.048151|0.045043|0.053990|0.082703|0.088806|0.102376|0.121128|0.500000| |0.996847|1.050448|8.218010|2.108945|2.042640|1.654072|1.286116|1.424663|1.510874|2.309966|1.858138|3.225598|2.150078|3.829491|3.267494|2.908326|3.183925|4.101242|4.795694|9.305017|9.458088|4.793495|5.407116|3.182927|8.805710|17.581171|6.799838|0.027559|0.028043|0.026334|0.028659|0.029204|0.034346|0.035532|0.034545|0.039390|0.040910|0.041702|0.040264|0.047907|0.063025|0.078954|0.115441|0.078335|0.173760|0.500000| |0.969832|1.025292|7.988887|2.032307|1.989991|1.618042|1.254048|1.379646|1.456395|2.203758|1.785927|3.159937|2.025926|3.527750|3.120638|2.729873|2.826642|3.465191|3.665391|6.447497|7.647089|4.285062|5.379268|3.130424|8.836394|17.552120|6.860045|0.026828|0.027148|0.025681|0.028124|0.028494|0.033744|0.034893|0.033538|0.037849|0.039868|0.040579|0.038604|0.045116|0.061704|0.069448|0.088223|0.079894|0.212549|0.300736|0.500000| |1.029967|1.093273|8.552671|2.188916|2.113962|1.740728|1.364361|1.513238|1.622636|2.487595|2.031795|3.567156|2.350200|4.097061|3.659931|3.289434|3.449520|4.343857|4.510718|7.839841|9.621550|5.469608|6.604238|3.770808|8.804421|17.566947|5.475652|0.028372|0.028913|0.027222|0.029879|0.030511|0.036156|0.037980|0.036546|0.041403|0.043576|0.045266|0.043028|0.051064|0.071400|0.083213|0.105132|0.093347|0.214377|0.300867|0.300870|0.500000| |1.088490|1.150379|9.125114|2.311468|2.312883|1.839298|1.407224|1.573271|1.620759|2.482655|2.031251|3.572747|2.347952|4.087042|3.662614|3.291847|3.451860|4.346257|4.511430|7.837638|9.621446|5.473661|6.610588|3.773908|8.804441|5.475679|17.567162|0.030400|0.030414|0.028576|0.031580|0.031596|0.038819|0.038708|0.037185|0.043668|0.046219|0.044445|0.042346|0.050973|0.071564|0.083259|0.105141|0.093414|0.214376|0.139393|0.140564|0.122929|0.500000| 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