Version2.1 2021-01-14T07:18:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)OCCn2cnc3c2c(=O)n(c(=O)n3c4ccccc4Cl)C5CCCCC5 C34695152 RHF 6-31G(d) (6D,7F) c1ccc(cc1)OCCn2cnc3c2c(=O)n(c(=O)n3c4ccccc4Cl)C5CCCCC5 C01[X(C25H25Cl1N4O3)] 168 C1 549 Clc1ccccc1n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2CCOc1ccccc1 Clc1ccccc1n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2CCOc1ccccc1 Clc1ccccc1N2C(=O)N(C3CCCCC3)C(=O)c4n(CCOc5ccccc5)cnc24 InChIKey=JWOGQGGQTZXILW-UHFFFAOYSA-N InChI=1S/C25H25ClN4O3/c26-20-13-7-8-14-21(20)30-23-22(24(31)29(25(30)32)18-9-3-1-4-10-18)28(17-27-23)15-16-33-19-11-5-2-6-12-19/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2 InChI=1/C25H25ClN4O3/c26-20-13-7-8-14-21(20)30-23-22(24(31)29(25(30)32)18-9-3-1-4-10-18)28(17-27-23)15-16-33-19-11-5-2-6-12-19/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2 c1ccc(cc1)OCCn2cnc3c2c(=O)n(c(=O)n3c4ccccc4Cl)C5CCCCC5 C01[X(C25H25Cl1N4O3)] 168 C01 549 Clc1ccccc1n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2CCOc1ccccc1 O=C1N(C2CCCCC2)C(=O)N([C]2[C]1[N]([CH][N]2)CCO[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1Cl Cl[C]1[CH][CH][CH][CH][C]1N2[C]3[N][CH]N(CCO[C]4[CH][CH][CH][CH][CH]4)[C]3C(=O)N(C5CCCCC5)C2=O InChIKey=JWOGQGGQTZXILW-UHFFFAOYSA-N InChI=1S/C25H25ClN4O3/c26-20-13-7-8-14-21(20)30-23-22(24(31)29(25(30)32)18-9-3-1-4-10-18)28(17-27-23)15-16-33-19-11-5-2-6-12-19/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2 InChI=1/C25H25ClN4O3/c26-20-13-7-8-14-21(20)30-23-22(24(31)29(25(30)32)18-9-3-1-4-10-18)28(17-27-23)15-16-33-19-11-5-2-6-12-19/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2 3496.8547500498 -1863.18731 1-A 19476.1854 122 427 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83056 -20.59581 -20.54398 -20.53522 -15.65279 -15.63089 -15.61979 -15.56924 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 12.00000 12.00000 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 1.00783 11453.6558 26260.3404 32760.8368 0.99991 -0.01246 0.00463 0.01242 0.99987 0.00996 -0.00475 -0.00991 0.99994 1 0.00756 0.00330 0.00264 0.15757 0.06872 0.05509 19.91 24.78 31.24 38.18 56.45 69.31 77.37 82.29 94.49 132.47 143.44 176.33 215.13 225.92 248.64 262.84 277.54 305.87 346.28 350.21 378.66 382.33 395.83 417.86 479.53 492.17 530.68 575.51 612.09 632.67 653.22 665.18 669.81 698.73 716.52 740.60 752.23 753.98 794.89 815.84 820.43 848.74 909.61 939.18 971.80 979.84 990.01 1055.23 1107.11 1116.59 1140.51 1149.82 1205.11 1210.43 1218.98 1223.12 1231.75 1244.45 1250.90 1275.64 1301.86 1319.88 1322.71 1342.12 1392.11 1398.01 1415.98 1442.71 1448.57 1458.42 1474.81 1504.02 1556.25 1561.12 1572.70 1594.73 1604.16 1613.77 1615.55 1620.35 1637.40 1655.84 1667.92 1678.54 1693.61 1707.36 1727.02 1729.01 1731.57 1735.07 1764.38 1773.97 1790.62 1794.53 1804.03 1864.84 1887.94 1897.42 1908.11 1920.48 1932.12 1947.01 1982.37 2012.06 2016.53 2022.79 2037.65 2040.03 2068.01 2087.71 2114.17 2125.86 2130.06 2143.13 2163.65 2179.30 2195.60 2197.44 2221.92 2224.75 2235.97 2285.83 2298.40 2318.55 2338.26 2339.93 2352.80 2353.58 2367.17 2369.58 2371.14 2390.90 2395.86 2402.14 2423.57 2486.03 2560.55 2576.14 2588.91 2600.75 2604.37 2749.57 2820.44 4581.65 4584.63 4591.02 4621.38 4623.80 4626.20 4649.78 4652.23 4658.77 4711.04 4737.53 4742.19 4743.78 4806.67 4814.19 4832.88 4846.68 4851.66 4870.70 4871.97 4884.51 4890.78 4897.84 4901.86 4962.83 0.505399 0.531821 0.532765 0.443721 -1862.681911 -1862.655489 -1862.654545 -1862.743589 2.986550D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE c1ccc(cc1)OCCn2cnc3c2c(=O)n(c(=O)n3c4ccccc4Cl)C5CCCCC5 C34695152 RHF 6-31G(d) (6D,10F) C1 464.161519 |X|Y|Z| 71.622390 113.352033 38.700389 67.982607 30 6 7 8 25 4 1 |36.858105| |13.700835|36.858105| |7.920145|13.820006|36.858105| |6.848620|7.941529|13.685157|36.858105| |7.898112|6.871647|7.922522|13.756029|36.858105| |13.806463|7.979369|6.896668|7.951038|13.698145|36.858105| |4.609785|5.295251|8.194467|14.072660|7.866447|5.196679|73.516695| |3.782476|3.983503|5.253418|7.982804|6.709879|4.505791|24.206555|36.858105| |2.982728|3.216609|4.119040|5.257567|4.408109|3.342947|14.561596|12.521254|36.858105| |2.539568|2.646365|3.197056|3.948100|3.630601|2.871276|9.319327|7.722873|13.092368|53.358707| |2.285792|2.365502|2.789681|3.335891|3.132141|2.558990|7.439482|5.557314|7.641685|19.457095|36.858105| |2.036544|2.075353|2.383673|2.800648|2.714190|2.278439|5.943365|4.274114|5.267101|11.683591|14.565219|53.358707| |2.062445|2.088613|2.393136|2.833173|2.775977|2.324194|5.982307|4.379971|5.290389|11.921207|9.142963|19.293261|36.858105| |2.333782|2.384406|2.794361|3.392906|3.261770|2.649982|7.457365|5.807700|7.450988|18.704616|8.832544|11.599724|14.081227|36.858105| |2.344845|2.379448|2.755254|3.314288|3.232016|2.661267|7.027765|5.169930|5.877547|10.080820|5.333930|7.206539|7.775616|13.298785|36.858105| |2.579303|2.639501|3.090584|3.733838|3.580146|2.919687|7.931522|5.630363|6.045327|8.537245|4.468425|5.674432|5.355039|8.158613|15.841883|73.516695| |2.051730|2.055183|2.313173|2.705374|2.703604|2.310099|5.477881|3.805041|4.145754|6.980502|4.294730|6.396739|7.008776|8.077024|13.602641|14.811283|53.358707| |1.852787|1.848745|2.059574|2.381780|2.395237|2.076168|4.775184|3.279750|3.597484|6.295252|4.295222|7.078531|7.977647|6.890006|7.678279|9.477797|18.618251|36.858105| 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|2.880136|3.153148|4.032598|4.904225|4.046328|3.155473|13.003100|8.887298|17.663123|12.493880|5.873787|6.129758|4.783268|6.832405|6.176698|12.415237|5.820274|3.570666|5.215276|5.064508|2.981615|2.710094|2.288714|2.121773|2.242578|2.635069|21.681364|3.575641|3.091064|2.649044|2.364740|2.564559|2.958391|0.068913|0.077919|0.116207|0.115657|0.078044|0.173962|0.215902|0.500000| |2.895075|3.187020|4.101792|4.969898|4.053178|3.159949|13.424680|8.899285|17.617028|12.588549|7.322197|6.687699|4.543478|5.648878|4.497123|8.065638|4.671185|3.107701|4.624661|4.686824|2.899347|2.651002|2.285136|2.144382|2.267707|2.624369|21.568447|2.858239|2.517690|2.183532|2.001505|2.163017|2.486325|0.069188|0.078813|0.119074|0.115091|0.077914|0.211078|0.174279|0.301563|0.500000| |2.291276|2.393347|2.828032|3.327175|3.076776|2.534426|7.387785|5.191361|6.857065|12.328943|17.786032|12.331202|6.100540|5.981605|4.170891|6.589353|4.717075|3.467071|5.133274|5.853425|3.795635|3.436543|2.945837|2.767989|2.943342|3.433229|27.083331|2.756935|2.452739|2.080319|1.936370|2.079287|2.451137|0.056631|0.060259|0.078980|0.092106|0.065727|0.156317|0.121241|0.145804|0.215146|0.500000| |1.520896|1.544865|1.714866|1.915045|1.872977|1.655153|3.851870|2.516190|2.909295|4.992476|3.998475|7.085509|5.721088|4.337104|3.860794|5.596569|5.904444|5.740177|9.730250|9.891898|8.985752|17.738568|8.899071|5.649959|4.960515|5.673830|31.600209|3.477951|3.532958|2.774421|2.526174|2.511144|3.028530|0.039073|0.040009|0.047618|0.056070|0.044742|0.069171|0.070532|0.079316|0.076188|0.095947|0.500000| |1.311841|1.322769|1.442538|1.586830|1.570123|1.417255|3.111170|1.979810|2.197219|3.571547|2.915287|4.883391|3.571550|2.894082|2.633489|4.032599|3.932766|3.579043|6.581907|5.685488|5.647690|8.932818|17.732346|8.906115|5.643914|4.961278|27.415541|2.503953|2.546694|2.150232|2.041754|2.023194|2.341160|0.034100|0.034536|0.039947|0.046704|0.038702|0.055634|0.055042|0.059179|0.059125|0.074686|0.214459|0.500000| |1.290448|1.282880|1.382624|1.525891|1.540536|1.404047|2.937442|1.870370|1.998584|3.207946|2.625443|4.341308|3.128377|2.566454|2.345707|3.632538|3.485376|3.134650|5.836225|4.916449|4.953036|5.654197|8.909295|17.725170|8.948392|5.664010|31.704530|2.252783|2.206039|1.912869|1.888563|1.920722|2.218066|0.033736|0.033416|0.037838|0.046207|0.038834|0.053756|0.052200|0.052867|0.053749|0.068255|0.124055|0.214275|0.500000| |1.455728|1.426085|1.533002|1.720582|1.775739|1.612455|3.285455|2.133527|2.210502|3.587039|2.917824|4.866695|3.575575|2.909802|2.651164|4.064469|3.950907|3.583719|6.572493|5.666156|5.649270|4.961623|5.640765|8.894488|17.753472|8.952525|54.330653|2.516888|2.340149|2.025169|2.050701|2.169794|2.573839|0.037973|0.036771|0.041348|0.054330|0.045100|0.062565|0.060272|0.057412|0.058474|0.074645|0.107702|0.123963|0.214922|0.500000| |2.142845|2.144615|2.386883|2.742394|2.744144|2.388566|5.379563|3.516441|3.616665|5.291678|3.206647|4.428027|4.158823|5.023541|8.037655|15.822321|12.783552|5.766883|8.980190|5.883745|3.346894|2.942723|2.451752|2.287347|2.459800|2.956986|24.884975|17.697079|8.994877|7.029937|5.844234|7.027543|8.992439|0.054275|0.054323|0.064386|0.083097|0.064385|0.087319|0.116052|0.109771|0.083894|0.076317|0.084942|0.062463|0.056465|0.062822|0.500000| |1.742393|1.775520|1.970388|2.188506|2.130760|1.887804|4.344534|2.758045|3.052839|4.600405|2.965243|4.247357|3.904051|4.252226|5.559360|9.306066|9.554475|5.684004|9.688646|5.864372|3.489859|3.327725|2.735205|2.432262|2.490625|2.914719|22.257494|8.858760|17.525958|8.811463|5.485683|4.839457|5.478876|0.044631|0.045919|0.054593|0.062953|0.050681|0.069891|0.084007|0.093319|0.074448|0.071337|0.102285|0.071468|0.060019|0.062149|0.217546|0.500000| |1.619687|1.624313|1.776643|1.979067|1.973595|1.768241|3.857365|2.469051|2.654831|4.104192|2.757672|4.118142|3.796100|3.820557|4.711575|7.421314|9.223308|6.659210|14.108684|6.288625|3.926278|3.696598|3.059560|2.749511|2.837089|3.324067|25.083653|8.815271|17.614043|8.845015|6.762734|5.632837|6.724294|0.041820|0.041991|0.048668|0.059047|0.048226|0.064564|0.075129|0.077644|0.065517|0.066483|0.109467|0.078754|0.067403|0.070521|0.175115|0.302275|0.500000| |1.757886|1.769607|1.919008|2.099291|2.082436|1.893199|4.001464|2.452534|2.541454|3.602282|2.321086|3.225865|2.823977|3.125977|4.027358|7.637498|6.276605|3.765903|6.712603|4.099653|2.568008|2.410439|2.092113|1.944146|2.022217|2.305812|18.652014|6.837894|8.828099|17.496255|8.851273|6.795742|5.646747|0.045522|0.045982|0.052584|0.060905|0.051334|0.062171|0.076353|0.077348|0.062454|0.057535|0.070608|0.054973|0.049122|0.052166|0.208027|0.215375|0.173681|0.500000| |1.533292|1.543435|1.665901|1.810468|1.796215|1.643590|3.456438|2.121693|2.233849|3.242129|2.159690|3.076544|2.667947|2.808419|3.417629|6.050300|5.565476|3.686722|7.031111|4.020381|2.612826|2.526754|2.215619|2.037558|2.080078|2.331835|18.230467|5.519402|8.839379|17.537386|8.809935|5.489714|4.823885|0.039961|0.040367|0.045872|0.052560|0.044779|0.054829|0.064471|0.066790|0.055949|0.053771|0.074608|0.058877|0.051679|0.053356|0.142778|0.211544|0.215347|0.303478|0.500000| |1.575589|1.553307|1.645107|1.791133|1.827298|1.701896|3.323134|2.030182|2.041676|2.920277|1.947483|2.754224|2.360391|2.493319|3.020492|5.467849|4.819476|3.189648|6.110293|3.524779|2.322483|2.171210|1.946779|1.860261|1.951422|2.177741|17.955510|4.861317|5.483383|8.816705|17.531274|8.816014|5.482893|0.041437|0.040505|0.044525|0.053802|0.047179|0.053100|0.062758|0.059840|0.051037|0.048886|0.061610|0.051088|0.047604|0.051310|0.130230|0.123158|0.139129|0.214722|0.211812|0.500000| |1.534312|1.511983|1.612751|1.774686|1.813086|1.671081|3.332625|2.077858|2.118077|3.128061|2.115979|3.074272|2.680472|2.741177|3.293134|5.635236|5.646777|3.958742|8.186592|4.195140|2.791589|2.597044|2.311594|2.202515|2.315803|2.603136|21.093244|5.697294|6.792402|8.852949|17.504520|8.852887|6.790831|0.040194|0.039271|0.043655|0.054032|0.046386|0.054967|0.063870|0.061264|0.052893|0.052543|0.073118|0.060082|0.055815|0.060288|0.134288|0.139188|0.199368|0.173759|0.214478|0.303106|0.500000| |1.964953|1.913933|2.040489|2.279596|2.370261|2.174704|4.208523|2.618963|2.544049|3.603065|2.320400|3.224297|2.824278|3.128747|4.034634|7.668766|6.275664|3.765365|6.709322|4.098094|2.574221|2.303369|2.022797|1.950761|2.105628|2.427624|21.077482|6.835837|5.645677|6.795326|8.851934|17.495721|8.827792|0.051049|0.049017|0.054282|0.071087|0.060441|0.067662|0.084618|0.074513|0.061799|0.057501|0.064626|0.052066|0.049299|0.055472|0.207880|0.127057|0.130713|0.200414|0.139507|0.214749|0.173766|0.500000| |1.767354|1.704232|1.798309|2.004332|2.111579|1.960484|3.677810|2.301491|2.237039|3.243614|2.159149|3.074890|2.668927|2.812274|3.425665|6.076778|5.566055|3.686967|7.027085|4.018950|2.624067|2.336267|2.087150|2.050337|2.235293|2.549131|22.399250|5.519504|4.824551|5.489928|8.810631|17.538383|8.840203|0.046358|0.043800|0.047732|0.063858|0.055337|0.061200|0.072806|0.063861|0.055193|0.053732|0.064175|0.053439|0.052024|0.059551|0.142736|0.106567|0.126147|0.139508|0.123130|0.211788|0.214507|0.303479|0.500000| 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