Version2.4 2021-05-21T08:33:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 26-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@H]1C(=CNN1c2ccc(nn2)[O-])C(=O)N3CCN(CC3)c4cccc(c4)Cl C39781247 RHF 6-31G(d) (6D,7F) CC[C@H]1C(=CNN1c2ccc(nn2)[O-])C(=O)N3CCN(CC3)c4cccc(c4)Cl C01[X(C20H22Cl1N6O2)] 147 C1 483 CC[C@@H]1N(NC=C1C(=O)N1CCN(CC1)c1cccc(c1)Cl)c1ccc(nn1)[O-] CC[C@@H]1N(NC=C1C(=O)N1CCN(CC1)c1cccc(c1)Cl)c1ccc(nn1)[O-] CC[C@@H]1N(NC=C1C(=O)N2CCN(CC2)c3cccc(Cl)c3)c4ccc([O-])nn4 InChIKey=QJKILWYCPWYODJ-KRWDZBQOSA-M InChI=1S/C20H23ClN6O2/c1-2-17-16(13-22-27(17)18-6-7-19(28)24-23-18)20(29)26-10-8-25(9-11-26)15-5-3-4-14(21)12-15/h3-7,12-13,17,22H,2,8-11H2,1H3,(H,24,28)/p-1/t17-/m0/s1 InChI=1/C20H23ClN6O2/c1-2-17-16(13-22-27(17)18-6-7-19(28)24-23-18)20(29)26-10-8-25(9-11-26)15-5-3-4-14(21)12-15/h3-7,12-13,17,22H,2,8-11H2,1H3,(H,24,28)/p-1/t17-/m0/s1/fC20H22ClN6O2/q-1 CC[C@H]1C(=CNN1c2ccc(nn2)[O-])C(=O)N3CCN(CC3)c4cccc(c4)Cl C01[X(C20H22Cl1N6O2)] 147 C01 483 CC[C@@H]1N(NC=C1C(=O)N1CCN(CC1)c1cccc(c1)Cl)c1ccc(nn1)[O-] CC[C@H]1C(=CN[N@@]1[C]1[CH]=[CH][C]([N][N]1)[O])C(=O)N1CC[N@](CC1)[C]1[CH][CH][CH][C]([CH]1)Cl CC[C@@H]1N(NC=C1C(=O)N2CCN(CC2)[C]3[CH][CH][CH][C](Cl)[CH]3)[C]4[N][N][C]([O])C=C4 InChIKey=JQNKSBAVXOQRSM-KRWDZBQOSA-N InChI=1S/C20H22ClN6O2/c1-2-17-16(13-22-27(17)18-6-7-19(28)24-23-18)20(29)26-10-8-25(9-11-26)15-5-3-4-14(21)12-15/h3-7,12-13,17,22H,2,8-11H2,1H3/t17-/m0/s1 InChI=1/C20H22ClN6O2/c1-2-17-16(13-22-27(17)18-6-7-19(28)24-23-18)20(29)26-10-8-25(9-11-26)15-5-3-4-14(21)12-15/h3-7,12-13,17,22H,2,8-11H2,1H3/t17-/m0/s1 2845.3242307352 -1705.9964131 1-A 16724.9827 109 374 483 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.76360 -20.43526 -20.30791 -15.49658 -15.49576 -15.49128 -15.47654 -15.44739 -15.39004 -11.26232 -11.23802 -11.21509 -11.18319 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 7606.3551 24325.8903 29804.4163 0.99988 -0.01475 -0.00390 0.01473 0.99988 -0.00551 0.00398 0.00545 0.99998 1 0.01139 0.00356 0.00291 0.23727 0.07419 0.06055 23.36 25.04 35.51 53.99 63.60 89.66 107.83 113.56 127.19 148.81 171.10 216.05 231.80 287.88 303.85 312.46 316.75 348.54 398.12 414.80 435.90 465.75 492.25 505.71 516.64 605.68 619.88 635.27 662.99 674.99 709.76 723.35 731.19 750.33 754.11 803.41 829.47 909.15 925.64 941.47 965.94 986.59 1013.44 1034.45 1075.39 1102.51 1111.24 1170.43 1215.00 1226.94 1255.87 1271.93 1286.16 1310.99 1323.35 1347.89 1353.08 1361.16 1387.56 1416.87 1439.61 1446.13 1462.71 1495.10 1521.45 1544.35 1553.21 1581.43 1586.82 1591.56 1599.86 1627.16 1653.91 1696.43 1698.54 1711.65 1720.31 1733.10 1752.91 1760.00 1763.46 1781.14 1781.77 1827.94 1861.73 1869.39 1892.34 1930.64 1946.36 1966.01 1980.05 2022.42 2032.48 2061.69 2078.33 2084.19 2100.34 2127.21 2145.42 2158.98 2182.81 2193.64 2210.54 2222.08 2245.35 2249.48 2255.49 2262.76 2285.28 2310.73 2343.91 2348.65 2367.06 2367.68 2378.77 2385.96 2386.67 2393.28 2413.88 2541.88 2548.02 2587.14 2629.93 2695.56 2721.68 4530.86 4547.13 4572.33 4604.87 4621.83 4632.73 4637.91 4680.88 4688.73 4716.92 4780.46 4790.83 4805.23 4812.58 4830.91 4844.96 4850.25 4890.83 4898.64 4906.86 4931.04 5374.10 0.439818 0.463680 0.464625 0.382258 -1705.556595 -1705.532733 -1705.531788 -1705.614155 2.762603D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CC[C@H]1C(=CNN1c2ccc(nn2)[O-])C(=O)N3CCN(CC3)c4cccc(c4)Cl C39781247 RHF 6-31G(d) (6D,10F) C1 413.149277 |X|Y|Z| 60.712855 27.080106 110.929948 56.710039 24 6 7 18 6 |36.858105| |12.473698|36.858105| |7.334876|12.391567|36.858105| |5.469658|8.975946|17.691814|0.500000| |6.096492|7.451648|12.531256|0.243347|36.858105| |5.515146|5.713218|8.287772|0.170552|14.451833|36.858105| |5.553026|5.667035|8.122971|0.168309|8.403553|13.609266|53.358707| |6.216382|7.594854|12.916809|0.254519|8.148699|8.361392|18.044798|53.358707| |4.298048|5.236683|7.773391|0.217272|5.784882|5.876869|11.023098|18.021528|36.858105| |3.640059|4.115353|5.146465|0.142385|4.126663|4.360878|8.119273|10.522911|13.485106|36.858105| |2.921573|3.296707|4.000726|0.116384|3.389064|3.516328|5.967650|7.058049|8.086241|14.151822|36.858105| |2.680785|3.104289|3.857353|0.118252|3.372398|3.390780|5.362681|6.226203|6.986745|7.836602|13.073940|36.858105| |2.944445|3.542331|4.696106|0.151975|4.123363|3.992491|6.058899|7.199432|8.273994|6.907068|7.914545|13.988991|53.358707| |3.666905|4.587547|6.866737|0.225714|5.655310|5.352910|8.352157|10.985637|14.739047|8.090462|7.067187|8.209122|19.728880|53.358707| |2.288725|2.603942|3.110212|0.094732|2.802154|2.812219|4.304327|4.806927|4.814912|5.371996|8.139092|15.488796|11.443433|7.517678|73.516695| |4.790328|5.625847|7.042704|0.175365|12.804145|7.689751|7.026083|6.839112|4.128315|3.178694|2.764268|2.840974|4.697906|5.893832|4.357393|36.858105| |4.481196|4.719226|5.219150|0.128246|8.096107|6.386937|6.011070|5.569273|3.382937|2.735718|2.401382|2.435272|3.889700|4.691405|3.804318|15.766082|73.516695| |3.879507|4.804312|5.924954|0.173566|7.835815|5.380432|5.645101|5.878201|3.876986|3.011580|2.709758|2.891510|4.902639|5.933424|4.492159|13.954816|15.042121|53.358707| |3.173001|3.706249|4.137820|0.120084|5.049310|3.959231|4.343357|4.433962|3.000359|2.455057|2.263798|2.419736|3.966309|4.524222|3.873068|7.854298|12.456756|17.899895|36.858105| |2.629073|2.972651|3.388604|0.098150|4.118043|3.513370|3.921012|3.886963|2.727231|2.276353|2.146077|2.331804|3.802497|4.181164|3.797824|5.674947|9.506828|10.545006|12.494785|36.858105| |2.469863|2.849784|3.348855|0.100876|3.884017|3.359466|3.889027|3.930725|2.883714|2.405109|2.316756|2.599095|4.331078|4.613814|4.268442|4.821174|7.516482|9.106422|7.814396|13.110370|53.358707| |2.764010|3.268896|4.115937|0.127078|4.817987|4.120705|4.757239|4.846556|3.646351|2.928420|2.809437|3.223512|5.671816|6.167191|5.159366|5.607061|7.997411|10.587718|6.701874|7.883611|17.687201|36.858105| |3.416036|4.326671|5.723960|0.189850|6.526949|4.893954|5.573839|6.050293|4.385936|3.339764|3.088598|3.465375|6.251651|7.446195|5.348827|7.639788|9.508323|17.771804|7.879647|6.633963|10.525719|12.513935|36.858105| |2.100647|2.366545|2.729197|0.081232|3.088121|2.802390|3.340008|3.336987|2.493414|2.144905|2.108441|2.378340|3.855451|3.948634|4.007365|3.620968|5.910618|6.123493|5.103925|7.792338|18.469940|7.816448|5.094675|36.858105| |1.936781|2.191725|2.522060|0.076258|2.741001|2.515533|3.100063|3.147042|2.419605|2.116255|2.128012|2.451561|3.946600|3.881011|4.223118|3.055067|4.930926|5.053793|3.960161|5.122096|10.715055|6.348298|4.439862|13.601116|36.858105| |1.704101|1.894838|2.144356|0.063928|2.310862|2.168859|2.711448|2.728993|2.100946|1.880480|1.908992|2.181415|3.403329|3.301253|3.829681|2.530954|4.185052|4.010479|3.139368|3.928980|7.032540|4.425951|3.370939|7.885142|13.837240|36.858105| |1.609608|1.760702|1.969884|0.057696|2.151912|2.043824|2.537703|2.515063|1.906520|1.716615|1.728332|1.937301|2.979989|2.934662|3.388840|2.379051|4.036066|3.680761|2.941891|3.750229|6.144178|3.776314|2.951287|6.762389|7.901278|13.706649|36.858105| |1.700227|1.848489|2.065402|0.059829|2.309151|2.189197|2.664907|2.610332|1.943723|1.733146|1.719511|1.903265|2.945163|2.967593|3.279464|2.620118|4.522564|4.043772|3.335934|4.510392|6.992519|4.042705|3.129448|7.921727|6.950230|8.055915|13.851029|36.858105| |1.933010|2.122098|2.397851|0.069574|2.742508|2.552489|3.035293|2.971041|2.188341|1.912800|1.874111|2.073759|3.274562|3.367280|3.513761|3.222774|5.527317|5.127465|4.385335|6.694024|10.566303|5.348667|3.926762|13.680473|7.956796|6.898374|7.873235|13.746197|36.858105| |1.548023|1.649646|1.811492|0.051618|2.027261|1.953652|2.386095|2.310200|1.700384|1.535410|1.516900|1.649247|2.503797|2.538457|2.846519|2.286507|4.066852|3.398094|2.799110|3.593332|5.031299|3.073962|2.530228|4.756303|4.240155|4.780787|7.046073|10.873711|7.049838|448.794386| |17.561426|8.762303|6.607291|0.137385|6.702892|6.210306|7.622250|7.546492|3.919420|3.294447|2.695713|2.517200|3.797290|4.699366|3.851954|5.474562|9.701860|5.635470|3.406758|2.814067|3.508573|2.857273|3.481596|2.183845|1.982002|1.743121|1.660821|1.774134|2.030798|13.044929|0.500000| |17.525786|8.808974|5.406160|0.123760|4.631633|4.213739|5.762552|6.398228|3.555579|3.139448|2.594750|2.390603|3.519026|4.232880|3.693655|3.984336|6.847676|4.599974|2.887495|2.400375|3.059795|2.458439|2.987940|1.932852|1.791030|1.588267|1.505671|1.587171|1.790967|11.685138|0.301709|0.500000| |17.558504|8.804687|6.645807|0.139232|5.454981|5.490894|8.508209|9.350575|4.636436|4.077876|3.173092|2.811488|4.102655|5.100417|4.236773|4.132574|6.855374|4.638944|2.804136|2.400898|3.124407|2.595828|3.127828|1.982002|1.846179|1.636756|1.546124|1.623423|1.828910|11.899894|0.300333|0.301898|0.500000| |8.879088|17.524096|8.943147|0.223266|5.500503|4.563876|6.633367|9.372568|5.248783|4.335089|3.476058|3.216646|4.872543|6.142229|4.798315|4.375738|6.656294|5.461347|3.216328|2.647520|3.537520|2.968966|3.844092|2.195987|2.074225|1.806622|1.669710|1.732361|1.964390|12.410145|0.173033|0.213950|0.212308|0.500000| |8.855379|17.483075|8.890828|0.217573|6.775196|4.941326|6.182366|7.573198|4.280311|3.433556|2.880611|2.802098|4.394088|5.491575|4.268378|6.063610|9.120187|7.340893|4.235641|3.234173|4.127967|3.382007|4.573900|2.481082|2.274070|1.953697|1.817118|1.918760|2.220574|13.718896|0.210346|0.213501|0.173167|0.303201|0.500000| |4.528933|4.437297|5.684426|0.128420|8.859752|17.745441|12.118940|7.884735|4.592220|3.673667|3.086209|3.004713|4.708740|5.903888|4.550837|6.727770|11.335414|6.538542|3.771082|3.492041|4.457188|3.900705|4.300294|2.787855|2.471938|2.155628|2.064187|2.237185|2.604090|16.255375|0.146761|0.101215|0.125772|0.101989|0.111955|0.500000| |5.905304|5.323472|6.456533|0.136692|6.474785|9.484742|25.870292|12.906717|6.255870|5.308585|3.947412|3.441798|5.049901|6.500011|5.040040|4.410891|7.124607|4.837941|2.846131|2.573242|3.426694|2.976521|3.423159|2.194447|2.041604|1.809380|1.709298|1.796021|2.025390|13.096791|0.165946|0.125288|0.202717|0.129349|0.117904|0.210789|0.500000| |3.795890|4.060507|4.723145|0.124206|3.820398|4.127891|7.880061|9.673279|8.807619|17.684851|8.940528|5.551970|6.763472|7.814132|7.591944|2.958448|4.636066|3.737044|2.271832|2.096616|2.959965|2.584539|2.935335|1.948706|1.909829|1.712434|1.580307|1.603010|1.762008|11.541994|0.094039|0.091627|0.123664|0.120243|0.092685|0.097964|0.156783|0.500000| |2.608285|2.862728|3.317785|0.095155|2.871624|2.997057|4.992551|5.658317|5.669924|8.956977|17.707818|8.768547|7.706684|6.877664|13.100379|2.399782|3.780541|3.199763|2.007329|1.915792|2.798843|2.436129|2.632216|1.898366|1.925837|1.752903|1.597342|1.582995|1.706598|11.317075|0.067000|0.065560|0.079083|0.084375|0.070267|0.074809|0.095413|0.211188|0.500000| |2.990426|3.559135|3.843046|0.115643|4.309447|3.413098|3.915674|4.125969|2.843205|2.356021|2.195191|2.359716|3.847016|4.305302|3.809822|5.923317|9.352076|12.560569|17.534620|8.913033|9.606405|5.891632|7.111727|4.847499|3.953565|3.132834|2.886755|3.192223|4.073962|21.373592|0.086769|0.077149|0.073357|0.088288|0.115299|0.088870|0.071895|0.060532|0.054313|0.500000| |3.255373|3.651163|3.881143|0.107790|4.803912|3.853952|4.188285|4.193388|2.766029|2.296583|2.100037|2.200688|3.527124|4.032625|3.530032|7.618197|14.656244|12.530227|17.679458|8.864655|7.691776|4.996482|5.701337|4.176635|3.316849|2.745221|2.645256|3.026572|3.861694|21.316779|0.099764|0.083264|0.078854|0.086859|0.117459|0.104220|0.077912|0.060019|0.052181|0.300338|0.500000| |2.359057|2.625590|2.891406|0.083514|3.390177|2.957036|3.384784|3.367245|2.371265|2.022203|1.921484|2.077616|3.318974|3.584015|3.429180|4.458585|7.855338|7.676107|8.917274|17.577313|12.488350|5.691149|4.971046|7.269323|4.892793|3.925915|3.885831|4.818338|7.102400|31.453332|0.069873|0.060916|0.059937|0.065872|0.079770|0.082173|0.062806|0.052194|0.048190|0.218662|0.212480|0.500000| |2.641272|2.905397|3.340454|0.093666|4.243713|3.767432|4.099731|3.918498|2.719381|2.276127|2.133399|2.294635|3.709449|4.107591|3.727213|5.864090|10.470953|9.380888|8.881458|17.445386|12.231039|6.959238|5.752790|6.661267|4.526952|3.645820|3.607288|4.452701|6.505782|29.773245|0.079989|0.066447|0.067568|0.071180|0.086068|0.108288|0.074902|0.058556|0.052995|0.174443|0.217415|0.300479|0.500000| |2.532617|2.995336|3.744210|0.118274|4.099310|3.628637|4.419166|4.588753|3.631278|2.974598|2.946396|3.517378|6.288260|6.367753|5.734924|4.406826|6.454501|7.698476|5.001938|5.685705|12.354410|17.653615|8.955440|7.292766|7.246774|4.915089|3.935691|3.962468|4.908808|23.803867|0.071404|0.063066|0.067080|0.077716|0.084770|0.094860|0.077180|0.071906|0.070946|0.131933|0.109659|0.127284|0.142016|0.500000| |2.785192|3.198019|4.089942|0.120054|5.088144|4.617758|5.179068|5.001010|3.725351|2.993608|2.848817|3.222859|5.590931|6.170171|5.127012|5.782514|8.448430|9.420580|5.818865|7.021300|12.289280|17.454621|8.876509|6.726510|5.405857|4.079018|3.644691|3.990241|5.217069|25.079186|0.081279|0.068083|0.073577|0.079740|0.089820|0.126206|0.089210|0.073673|0.068631|0.134571|0.130274|0.142788|0.205064|0.302458|0.500000| |3.714439|4.822087|7.188659|0.253526|7.687995|5.769346|6.801928|7.700127|5.797451|4.108447|3.726288|4.217918|8.122625|10.720168|6.234853|7.191177|8.847864|12.284491|5.671397|4.965855|7.672131|8.961049|17.686607|4.198269|3.850055|3.040972|2.672335|2.786349|3.368707|18.452768|0.103058|0.088061|0.096557|0.119666|0.133066|0.133054|0.111068|0.097227|0.085554|0.143997|0.127123|0.109184|0.129238|0.216680|0.218636|0.500000| |3.204517|4.128992|5.079941|0.177682|5.165298|3.985310|4.787723|5.397612|3.998249|3.142865|2.959531|3.347599|5.935998|6.724263|5.257602|5.830488|7.861190|12.491400|7.072824|5.806106|9.455150|8.894295|17.546131|4.816211|4.428273|3.359865|2.888022|2.996537|3.676277|19.400499|0.088568|0.079852|0.081134|0.105947|0.124728|0.097703|0.083878|0.077013|0.070737|0.211968|0.144263|0.130638|0.132900|0.218198|0.174165|0.301773|0.500000| |2.008994|2.311627|2.681670|0.082942|2.841180|2.577515|3.221126|3.339366|2.614364|2.277600|2.311022|2.715389|4.441085|4.285468|4.690079|3.101295|4.887020|5.208983|3.920442|4.699327|9.856467|6.709723|4.863243|8.890906|17.751490|8.970749|5.640234|4.995113|5.655002|27.477823|0.056454|0.051530|0.053250|0.061352|0.066475|0.069037|0.058554|0.056503|0.057742|0.111598|0.089983|0.121115|0.113593|0.242107|0.148837|0.118165|0.140895|0.500000| |1.611354|1.791968|2.018581|0.060439|2.134543|2.013318|2.559155|2.596024|2.022500|1.833520|1.885158|2.169448|3.340526|3.176456|3.872238|2.291095|3.776918|3.590567|2.753876|3.287333|5.710442|3.820360|3.041082|5.628520|8.977760|17.714787|8.925632|5.699424|4.965009|31.614957|0.045433|0.041866|0.043218|0.047947|0.051061|0.055253|0.047603|0.046340|0.048395|0.077281|0.067495|0.090763|0.085082|0.121168|0.097941|0.077938|0.085587|0.217332|0.500000| 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