Version2.0 2020-07-31T22:20:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc3cccc(c3)c4nncn4C C19019272 RHF 6-31G(d) (6D,7F) CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc3cccc(c3)c4nncn4C C01[X(C19H19N5O3S1)] 135 C1 462 CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1nncn1C CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1nncn1C Cn1cnnc1c2cccc(N[S](=O)(=O)c3ccc4N(CCc4c3)C(C)=O)c2 InChIKey=NGAXKJDDTXIEBG-UHFFFAOYSA-N InChI=1S/C19H19N5O3S/c1-13(25)24-9-8-14-11-17(6-7-18(14)24)28(26,27)22-16-5-3-4-15(10-16)19-21-20-12-23(19)2/h3-7,10-12,22H,8-9H2,1-2H3 InChI=1/C19H19N5O3S/c1-13(25)24-9-8-14-11-17(6-7-18(14)24)28(26,27)22-16-5-3-4-15(10-16)19-21-20-12-23(19)2/h3-7,10-12,22H,8-9H2,1-2H3 CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc3cccc(c3)c4nncn4C C01[X(C19H19N5O3S1)] 135 C01 462 CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1nncn1C CC(=O)N1CC[C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N[C]1[CH][CH][CH][C]([CH]1)[C]1[N][N]=CN1C CN1C=N[N][C]1[C]2[CH][CH][CH][C]([CH]2)N[S](=O)(=O)[C]3[CH][CH][C]4[C]([CH]3)CCN4C(C)=O InChIKey=NGAXKJDDTXIEBG-UHFFFAOYSA-N InChI=1S/C19H19N5O3S/c1-13(25)24-9-8-14-11-17(6-7-18(14)24)28(26,27)22-16-5-3-4-15(10-16)19-21-20-12-23(19)2/h3-7,10-12,22H,8-9H2,1-2H3 InChI=1/C19H19N5O3S/c1-13(25)24-9-8-14-11-17(6-7-18(14)24)28(26,27)22-16-5-3-4-15(10-16)19-21-20-12-23(19)2/h3-7,10-12,22H,8-9H2,1-2H3 2755.8180188170 -1624.833295 1-A 12681.2370 104 358 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20857 -20.55229 -20.55026 -20.54388 -15.64480 -15.62022 -15.60798 -15.57717 -15.57452 -11.36912 -11.31099 -11.30254 -11.30195 -11.30103 -11.29712 -11.29593 -11.27027 -11.26767 -11.26412 -11.26111 -11.26086 -11.25683 -11.25560 -11.25294 -11.25225 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6 6 16 8 8 7 6 6 6 6 6 6 6 7 7 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 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 9841.9365 15081.5599 21052.2882 0.99969 -0.02453 -0.00400 0.02445 0.99955 -0.01709 0.00442 0.01699 0.99985 1 0.00880 0.00574 0.00411 0.18337 0.11967 0.08573 14.75 19.33 34.75 52.29 72.53 107.38 129.76 160.36 171.00 185.85 196.28 218.74 251.05 259.86 291.97 303.73 328.78 334.38 346.24 409.49 441.55 463.18 491.02 539.43 552.19 569.41 615.75 632.70 682.66 708.42 715.69 759.10 777.52 783.77 824.33 895.46 913.50 926.88 953.95 961.52 993.31 1015.47 1055.66 1077.70 1095.31 1100.40 1128.33 1159.88 1170.18 1179.62 1285.06 1309.15 1334.38 1390.82 1395.85 1398.92 1455.02 1461.70 1490.76 1495.02 1511.47 1517.46 1543.71 1571.34 1605.68 1610.50 1634.37 1668.68 1677.63 1691.51 1700.72 1710.80 1732.75 1742.49 1770.33 1790.47 1794.35 1811.82 1814.40 1856.03 1890.18 1896.67 1906.42 1931.20 1952.53 1956.60 1997.38 2019.70 2065.39 2086.43 2100.39 2115.55 2134.96 2158.18 2208.29 2212.05 2254.66 2266.02 2292.99 2321.92 2326.58 2346.44 2352.57 2356.05 2358.99 2383.00 2387.25 2391.77 2412.90 2476.30 2501.86 2559.74 2582.10 2592.65 2615.03 2824.80 4632.50 4637.49 4639.73 4659.43 4703.59 4724.72 4755.48 4762.17 4800.33 4808.45 4854.63 4885.81 4889.39 4898.76 4899.55 4931.62 4975.23 4997.90 5494.92 0.395903 0.419086 0.420031 0.339179 -1624.437391 -1624.414209 -1624.413264 -1624.494116 2.711789D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc3cccc(c3)c4nncn4C C19019272 RHF 6-31G(d) (6D,10F) C1 397.120861 |X|Y|Z| 65.795310 84.478783 34.863091 57.867692 22 6 7 16 16 5 1 |36.858105| 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|2.120418|2.377143|4.067831|3.697688|2.759167|3.094784|3.453315|3.095255|3.044159|3.343355|3.818020|3.890720|27.422639|6.463114|5.605474|6.996924|7.907448|6.832852|7.924831|13.722519|36.858105| |2.232428|2.576501|4.479054|4.038853|2.903856|3.288519|3.922916|3.543501|3.631538|4.221421|4.928472|4.667097|36.437108|7.938597|7.180674|10.683148|13.771421|7.923406|6.895608|7.942675|13.682552|36.858105| |2.142804|2.364519|4.049595|3.593016|2.679342|2.865675|3.108113|2.903141|2.846625|2.992840|3.226593|3.290874|22.157779|5.154456|4.753903|5.309167|5.091884|4.467987|5.043332|7.573807|12.897992|7.743642|36.858105| |2.104727|2.328051|4.064910|3.449983|2.500523|2.597698|2.854005|2.775299|2.804743|2.934383|3.035376|2.983638|20.867599|4.719308|4.639243|5.006096|4.447156|3.763342|3.976087|5.246164|7.806100|6.496839|14.778354|53.358707| |2.070975|2.238104|3.892455|3.252650|2.380322|2.405700|2.562860|2.529508|2.520549|2.554199|2.594067|2.594007|17.515463|4.023375|3.962758|3.993165|3.408906|3.019266|3.232070|4.127813|5.334135|4.514235|8.884334|19.109163|53.358707| |2.088307|2.222129|3.791687|3.263135|2.460188|2.497224|2.583881|2.498824|2.418773|2.425545|2.507895|2.587904|16.782868|3.947716|3.744759|3.744672|3.256399|2.994758|3.327642|4.364829|5.317977|4.207543|8.914617|12.220495|20.254832|36.858105| |2.133097|2.293401|3.869767|3.461333|2.656475|2.792634|2.889599|2.697549|2.572325|2.619963|2.800279|2.950546|18.828309|4.494237|4.085020|4.254065|3.896174|3.648152|4.247462|6.093288|7.508113|5.175217|13.961391|11.937485|11.910148|14.044361|53.358707| |2.111294|2.231256|3.699214|3.404265|2.712627|2.896122|2.870407|2.608256|2.417413|2.440180|2.654855|2.901826|17.763818|4.383662|3.822028|3.867580|3.524494|3.503954|4.248807|5.887797|5.982991|4.309845|7.456387|7.227048|7.268384|7.623958|17.895781|36.858105| |17.559626|8.846648|11.114748|9.301378|6.503160|4.409175|3.906996|4.601130|3.780271|3.000726|2.781399|3.062126|15.743378|3.743716|3.702799|2.770922|2.020035|1.877029|1.809353|1.856650|1.994388|2.091945|1.991548|2.637142|2.585148|1.928048|2.705214|1.994650|0.500000| |17.570174|8.800675|10.886674|9.466347|6.918099|4.442135|3.959187|4.665008|3.818316|3.028959|2.810172|3.096889|15.888054|3.735688|3.690591|2.887991|2.147330|1.974383|1.927993|2.026308|2.214257|2.291935|2.270479|3.019862|3.009069|2.258087|3.129088|2.292653|0.301498|0.500000| |17.649527|9.032234|13.752289|7.787311|4.837213|3.529131|3.392615|4.173988|3.729627|2.933953|2.621975|2.761303|15.030573|3.493544|3.598548|2.702313|1.958693|1.792280|1.725928|1.792213|1.958238|2.062157|1.994582|2.704126|2.681343|1.968754|2.698857|1.944736|0.300238|0.299673|0.500000| |6.318532|6.586801|8.508017|12.325197|17.558154|8.750480|6.369251|6.425048|4.505952|3.673123|3.666504|4.482624|19.828903|4.741413|4.358563|3.598346|2.768519|2.554493|2.512653|2.653254|2.894807|2.971135|2.892090|3.662322|3.545977|2.732721|3.995022|3.015002|0.161055|0.211460|0.131752|0.500000| |7.077174|6.849101|8.594631|12.276939|17.641051|8.708830|5.878294|5.979711|4.233800|3.447531|3.428222|4.169976|18.740010|4.574362|4.202204|3.259600|2.433865|2.289440|2.218210|2.263840|2.402736|2.502626|2.342449|2.993049|2.881785|2.194095|3.193468|2.420362|0.224229|0.199829|0.140777|0.301673|0.500000| |3.773727|4.203292|6.187797|8.001537|8.725273|17.586391|8.754571|5.941102|4.268467|3.917341|4.479273|6.489262|24.266986|6.179552|5.008184|4.284931|3.402309|3.273423|3.217507|3.263714|3.390167|3.472612|3.129344|3.754091|3.482088|2.715911|4.234275|3.334077|0.104549|0.110967|0.086753|0.225247|0.188027|0.500000| |3.986881|4.505324|6.602556|8.662346|8.744346|17.550790|8.872692|6.311833|4.464558|4.014365|4.483752|6.327000|23.979368|6.183098|5.106411|3.958203|2.960244|2.855517|2.708342|2.648523|2.730623|2.893612|2.511317|3.115445|2.896252|2.205242|3.337522|2.562698|0.117557|0.109348|0.090932|0.176641|0.224582|0.302468|0.500000| |4.352643|6.611143|14.910426|9.150179|4.512739|4.214891|5.614886|8.881937|17.840140|8.899064|5.631439|4.909313|27.813808|5.727891|6.877559|4.696629|3.106469|2.628994|2.353899|2.380526|2.715754|3.179831|2.607498|3.578676|3.274902|2.287371|3.236919|2.220088|0.107011|0.107709|0.112659|0.112884|0.107724|0.099359|0.104212|0.500000| |2.857150|3.693834|7.171685|5.598070|3.347155|3.581553|4.975156|5.683498|8.944301|17.747606|8.935743|5.630817|47.495832|8.186244|13.241519|7.305630|4.172342|3.345053|2.797821|2.720893|3.110388|3.944316|2.808620|3.839866|3.340849|2.293409|3.322240|2.246923|0.074137|0.074658|0.074401|0.085705|0.081181|0.089260|0.091360|0.214956|0.500000| |2.791208|3.320445|5.452778|5.860850|4.456308|6.577893|8.908295|5.627896|4.902485|5.625612|8.888118|17.746566|47.195298|13.272495|8.156060|7.138605|5.383463|5.142622|4.347033|3.912035|4.010901|4.643652|3.283290|3.945450|3.426518|2.550890|4.040259|2.997852|0.076345|0.077079|0.068258|0.111628|0.105052|0.180562|0.169289|0.106828|0.124065|0.500000| |2.125644|2.518230|4.575386|3.854917|2.609300|2.922374|3.688685|3.526698|4.051438|5.454077|6.139992|4.619911|61.086899|10.167619|13.551712|25.938636|9.221818|5.849545|4.318376|4.050990|4.784774|7.264402|3.850467|5.198132|4.124699|2.765056|4.160230|2.710612|0.055732|0.058443|0.055398|0.070697|0.063765|0.080036|0.074380|0.099550|0.161811|0.120671|0.500000| |1.850282|2.091997|3.617248|3.284244|2.428794|2.908489|3.334253|2.846137|2.861447|3.416010|4.378423|4.289355|42.184355|13.106035|7.871552|9.806869|8.931340|17.774324|8.892985|5.632428|4.935673|5.651548|3.570823|4.246891|3.518352|2.563231|4.128458|2.966188|0.050057|0.051728|0.047482|0.065847|0.060721|0.084729|0.077054|0.069571|0.090059|0.138904|0.148913|0.500000| |1.741620|1.909377|3.245175|2.972208|2.287498|2.688889|2.856952|2.450784|2.367869|2.633156|3.160267|3.347268|25.214153|7.088898|5.128390|5.688796|5.659407|8.952695|17.724791|8.926945|5.643642|4.964384|4.100624|4.538437|3.846955|2.951090|5.008428|3.850347|0.047130|0.049769|0.044667|0.064107|0.057659|0.082387|0.070614|0.058709|0.068601|0.107244|0.099176|0.214584|0.500000| |1.840878|1.996594|3.376811|3.076110|2.382975|2.686854|2.802798|2.475959|2.371414|2.541851|2.903389|3.086066|21.265561|5.436862|4.456212|4.926274|4.955787|5.652017|8.947682|17.741205|8.884940|5.639725|6.922684|6.610844|5.565417|4.556971|8.848672|6.935302|0.049002|0.053704|0.047309|0.069508|0.059394|0.083923|0.068072|0.059589|0.065997|0.092898|0.091937|0.124205|0.216457|0.500000| |2.362412|2.766171|4.887420|4.276124|2.975836|3.256732|3.967203|3.779617|4.022050|4.654886|5.040702|4.543116|35.039490|7.180595|7.284628|9.774584|8.910859|5.636465|4.965663|5.656498|8.933815|17.741767|7.230717|9.731152|6.631036|4.283335|6.681372|3.940387|0.060629|0.067163|0.060999|0.084912|0.070775|0.093151|0.078811|0.099070|0.122895|0.118184|0.213498|0.124223|0.107750|0.124142|0.500000| |2.029725|2.117588|3.598113|3.072263|2.339283|2.337914|2.367307|2.303033|2.210908|2.186733|2.245289|2.334853|14.961298|3.553493|3.370519|3.257881|2.772792|2.600359|2.883624|3.640687|4.164155|3.425046|6.010612|8.200030|12.384314|17.802426|12.135505|6.796861|0.052171|0.061460|0.053408|0.072719|0.058705|0.070632|0.057789|0.058606|0.057485|0.064041|0.066669|0.063057|0.072882|0.107884|0.096561|0.500000| |2.256481|2.406021|3.942851|3.761441|3.058380|3.374522|3.309995|2.909988|2.642684|2.674198|2.979162|3.361688|19.648175|4.912550|4.133912|4.223216|3.919473|3.951419|4.841025|6.619546|6.467061|4.712327|6.881040|6.573367|6.182258|5.794197|12.454025|17.643625|0.059526|0.067985|0.056993|0.094229|0.074888|0.111494|0.082036|0.066258|0.067256|0.098234|0.080495|0.092010|0.120373|0.204351|0.116189|0.142488|0.500000| |1.893131|1.991425|3.324594|3.015445|2.391699|2.571854|2.550095|2.315198|2.168316|2.213365|2.419020|2.618566|16.645640|4.170581|3.606232|3.633056|3.305411|3.414565|4.292565|5.890386|5.375494|3.890887|6.192381|6.292119|6.284877|6.189448|12.332864|17.597099|0.050127|0.056589|0.048748|0.072507|0.060187|0.081461|0.064568|0.055555|0.057214|0.076204|0.070476|0.081173|0.112379|0.217609|0.097123|0.160146|0.300122|0.500000| |2.161904|2.241384|3.690682|3.378863|2.722605|2.823212|2.730526|2.521355|2.315498|2.288615|2.445101|2.681913|16.091064|3.959835|3.511264|3.419734|3.005420|2.959521|3.450003|4.428971|4.586669|3.592190|5.693826|6.204699|6.749149|7.261720|12.551811|17.624362|0.056625|0.066119|0.055401|0.085716|0.068103|0.090103|0.069441|0.059705|0.058541|0.076016|0.067230|0.071370|0.088711|0.138845|0.094667|0.209370|0.301430|0.300907|0.500000| 1622.705934 -9325.317224 3510.661243 -188.701498 -4380.651545 2755.818217 -1624.833328 2.001311 40B3C7FFFFFFFFF5 44426C2E34243C84 43C6AC87A2A2C0A2 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