Version2.1 2021-01-06T19:16:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C2=C([C@@H](NC(=O)N2)c3ccc(cc3)OC(F)F)c4[nH]c5ccccc5n4 C09086969 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C2=C([C@@H](NC(=O)N2)c3ccc(cc3)OC(F)F)c4[nH]c5ccccc5n4 C01[X(C24H18F2N4O2)] 144 C1 516 FC(Oc1ccc(cc1)[C@@H]1NC(=O)NC(=C1c1nc2c([nH]1)cccc2)c1ccccc1)F FC(Oc1ccc(cc1)[C@@H]1NC(=O)NC(=C1c1nc2c([nH]1)cccc2)c1ccccc1)F FC(F)Oc1ccc(cc1)[C@@H]2NC(=O)NC(=C2c3[nH]c4ccccc4n3)c5ccccc5 InChIKey=CZHNDEWIBYVIKE-NRFANRHFSA-N InChI=1S/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)28-22)20(29-24(31)30-21)14-6-2-1-3-7-14/h1-13,21,23H,(H,27,28)(H2,29,30,31)/t21-/m0/s1 InChI=1/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)28-22)20(29-24(31)30-21)14-6-2-1-3-7-14/h1-13,21,23H,(H,27,28)(H2,29,30,31)/t21-/m0/s1/f/h27,29-30H c1ccc(cc1)C2=C([C@@H](NC(=O)N2)c3ccc(cc3)OC(F)F)c4[nH]c5ccccc5n4 C01[X(C24H18F2N4O2)] 144 C01 516 FC(Oc1ccc(cc1)[C@@H]1NC(=O)NC(=C1c1nc2c([nH]1)cccc2)c1ccccc1)F O=C1N[C@@H]([C]2[CH][CH][C]([CH][CH]2)OC(F)F)C(=C(N1)[C]1[CH][CH][CH][CH][CH]1)C1=[N][C]2[C]([CH][CH][CH][CH]2)N1 FC(F)O[C]1[CH][CH][C]([CH][CH]1)[C@@H]2NC(=O)NC(=C2C3=N[C]4[CH][CH][CH][CH][C]4N3)[C]5[CH][CH][CH][CH][CH]5 InChIKey=CZHNDEWIBYVIKE-NRFANRHFSA-N InChI=1S/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)28-22)20(29-24(31)30-21)14-6-2-1-3-7-14/h1-13,21,23H,(H,27,28)(H2,29,30,31)/t21-/m0/s1 InChI=1/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)28-22)20(29-24(31)30-21)14-6-2-1-3-7-14/h1-13,21,23H,(H,27,28)(H2,29,30,31)/t21-/m0/s1/f/h27,29-30H 3097.7207020909 -1485.7665518 1-A 14653.8571 112 404 516 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 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3367.9511 3368.9804 3377.1423 3378.5899 3382.4824 3386.1940 3394.1311 3395.4689 3398.6363 3400.9876 3440.8400 3865.2652 3885.3310 3914.6908 12.5362 6.3704 5.1106 4.4808 5.7474 4.2492 5.4078 9.1311 6.6102 5.9014 7.8463 7.9963 9.0127 7.5660 6.6679 7.1266 6.7211 5.7625 7.0762 5.5442 6.8879 5.8673 5.8510 5.9537 4.5059 1.3801 2.9375 3.0760 3.6531 3.8095 3.7357 1.8990 5.1801 3.2360 6.8737 2.3681 4.3615 3.4608 1.8542 3.4233 4.1465 6.2142 6.5930 5.4670 6.3416 6.1987 6.1204 1.8145 4.1359 5.6803 3.2252 1.9976 3.3767 7.7976 2.3589 3.5289 9.7211 4.5760 5.5344 1.2602 1.7247 1.2487 1.4600 5.5470 5.2895 3.9582 1.7008 1.3591 1.4028 6.0675 1.3637 1.2985 1.3689 2.2335 3.3481 3.0917 1.3352 2.1536 3.7519 1.7836 2.4472 2.9732 3.7669 2.3448 1.5713 1.5477 5.2402 2.7219 3.7822 2.5706 1.1687 1.3044 2.2453 1.6754 2.2046 2.2014 3.3150 2.5227 6.8360 2.2248 1.7130 1.8919 3.3732 1.3477 1.3798 1.2367 2.0962 2.3891 1.3977 2.0398 2.0882 1.9825 2.2747 2.1151 2.9378 2.3134 2.4325 7.4636 5.1919 6.1076 6.3291 5.3191 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2261.10 2271.22 2305.87 2316.09 2334.34 2338.89 2356.70 2389.09 2407.00 2439.96 2522.18 2561.52 2571.08 2573.38 2605.52 2622.09 2630.54 2721.84 2852.21 4596.49 4829.63 4832.44 4834.40 4845.73 4847.21 4858.95 4861.04 4866.64 4871.98 4883.40 4885.32 4889.88 4893.26 4950.60 5561.25 5590.12 5632.37 0.412914 0.437111 0.438056 0.352015 -1485.353638 -1485.329440 -1485.328496 -1485.414537 2.885829D-04 MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE c1ccc(cc1)C2=C([C@@H](NC(=O)N2)c3ccc(cc3)OC(F)F)c4[nH]c5ccccc5n4 C09086969 RHF 6-31G(d) (6D,10F) C1 432.139782 |X|Y|Z| 91.290506 67.545001 41.923415 63.702796 27 6 7 23 4 |36.858105| |13.750828|36.858105| |7.938586|13.762828|36.858105| |6.851742|7.916572|13.702194|36.858105| |7.937415|6.879590|7.942452|13.719470|36.858105| |13.753080|7.946966|6.881530|7.921227|13.762228|36.858105| |4.459676|5.054646|7.639427|12.769510|7.603397|5.044555|36.858105| |3.671605|3.966918|5.321214|7.565290|5.956877|4.209569|14.314532|36.858105| 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|3.143063|3.107047|3.623053|4.659141|4.777409|3.745225|5.355442|7.691773|6.151864|0.189647|5.909842|3.706750|5.365389|5.453843|5.142685|4.804512|3.768793|3.295773|3.390058|4.091128|4.866032|2.379545|5.062214|5.423100|13.889207|53.358707| |2.909543|2.853985|3.304141|4.247636|4.432519|3.489273|4.995386|6.923206|6.200845|0.214620|6.149183|3.769019|5.493138|5.345348|4.878808|4.674282|3.605133|3.093020|3.140873|3.781073|4.595676|2.247118|4.834439|5.039444|9.021104|26.109738|0.500000| |3.015371|2.928374|3.264612|3.951856|4.169949|3.526769|4.148342|5.267184|4.392666|0.129595|4.558386|2.975197|4.460537|4.400753|4.091585|4.019532|3.411462|3.044679|3.069635|3.494888|4.652463|2.293219|4.789133|5.298528|8.624968|18.829184|0.249082|36.858105| |2.593171|2.478634|2.673070|3.121436|3.357653|2.992721|3.211736|3.850769|3.442205|0.103635|3.767132|2.482483|3.827384|3.592241|3.282730|3.376211|2.985391|2.654528|2.603793|2.855271|4.193739|2.078609|4.322687|4.764878|5.316777|10.222466|0.180752|13.717153|36.858105| |2.474729|2.358974|2.480687|2.790448|2.986331|2.778928|2.783668|3.205514|2.869613|0.083638|3.232066|2.176571|3.405456|3.167825|2.824655|2.900369|2.678418|2.450739|2.401633|2.560774|3.971692|1.998297|4.119657|4.642230|4.243095|7.003457|0.124645|8.082397|13.811030|36.858105| |2.664027|2.561427|2.666336|2.923898|3.077936|2.917624|2.846032|3.215269|2.810364|0.079113|3.177718|2.174200|3.400341|3.217888|2.821071|2.830696|2.662722|2.514741|2.506198|2.646798|4.094659|2.086916|4.275124|4.957437|4.276438|6.354560|0.109073|6.962533|7.852562|13.589786|36.858105| |3.111817|3.051130|3.233750|3.550450|3.645152|3.386759|3.419639|3.887880|3.247996|0.088719|3.601481|2.476267|3.813880|3.747595|3.272215|3.167177|2.941971|2.828571|2.901098|3.117628|4.504710|2.298013|4.713643|5.547821|5.458953|7.374293|0.119222|7.898854|6.716777|7.863731|13.820857|36.858105| |3.382547|3.349902|3.733956|4.373464|4.443117|3.830672|4.378331|5.332309|4.201642|0.114792|4.421413|2.976640|4.458730|4.550282|4.089445|3.845653|3.381374|3.171369|3.299988|3.729395|4.853462|2.429825|5.039579|5.780367|8.965173|11.842261|0.167744|13.676273|7.809697|6.903757|8.021456|13.686562|36.858105| |3.882863|4.047232|4.859941|5.911246|5.425942|4.353999|6.110660|7.725657|5.308363|0.134231|5.395525|3.665936|5.311399|5.852115|5.044379|4.315090|3.673089|3.535449|3.899766|4.694567|5.219845|2.625834|5.534683|6.296546|14.833240|11.716320|0.167796|8.372046|5.296275|4.619147|5.138055|7.581348|13.780933|53.358707| |17.718833|8.912581|5.646070|4.941070|5.645635|8.913267|3.562946|3.049700|2.468019|0.064116|3.230364|2.584434|4.202385|4.312931|2.231325|1.973338|1.803460|1.819648|2.014645|2.256979|2.920966|1.588564|3.531347|3.808747|3.090309|3.719072|0.070838|2.681048|2.370998|2.305663|2.488346|2.841146|2.983407|4.480283|0.500000| |8.909633|17.720729|8.933059|5.639382|4.955710|5.647910|4.118894|3.360387|2.731586|0.068074|3.639839|3.014853|4.911592|5.203041|2.531282|2.171931|2.002764|2.083527|2.394303|2.693808|3.322305|1.835629|4.131952|4.474433|3.219864|3.663455|0.069027|2.575307|2.220956|2.146136|2.345475|2.762004|2.945618|4.730346|0.214709|0.500000| |5.648106|8.926821|17.715256|8.904327|5.646312|4.956328|7.078487|5.096337|3.966556|0.092339|5.338928|4.651359|7.132130|9.075585|3.614850|2.891520|2.595638|2.733483|3.319635|4.002058|4.182534|2.284119|5.210312|5.549551|4.345251|4.552855|0.085071|3.011640|2.483698|2.316231|2.494575|3.015315|3.444608|6.116377|0.124202|0.215753|0.500000| |5.648225|4.956308|5.647837|8.916523|17.728566|8.926267|7.030548|6.213959|4.353662|0.117197|5.345103|4.042683|5.977146|6.946286|3.413227|2.935457|2.477079|2.358447|2.580438|3.110021|3.611836|1.874344|4.147141|4.351535|6.251678|7.597992|0.149628|4.658879|3.740511|3.203401|3.179504|3.668282|4.600985|7.281360|0.124202|0.107585|0.124132|0.500000| |8.911294|5.648055|4.956720|5.642215|8.933909|17.720921|4.109147|3.628594|2.848756|0.076401|3.641541|2.828260|4.481180|4.686247|2.459043|2.190437|1.946838|1.902465|2.067825|2.365194|3.013967|1.601836|3.538203|3.771993|3.805333|4.790536|0.092715|3.399059|2.987566|2.794059|2.887625|3.238377|3.576753|5.212488|0.214750|0.124109|0.107586|0.215717|0.500000| |2.399231|2.596607|3.183081|3.672155|3.166832|2.587990|5.124732|5.677257|9.044633|0.217197|26.028551|9.657420|14.016799|8.176341|6.955586|5.414140|4.146618|3.815130|4.241196|5.630797|5.400914|2.706925|6.432569|5.786077|4.129897|5.102600|0.109800|2.985909|2.539535|2.196663|2.146222|2.391068|2.869449|4.595554|0.058736|0.065755|0.092296|0.091444|0.065440|0.500000| |4.082725|4.832586|6.803857|7.550447|5.368547|4.231207|9.219557|5.867731|5.002724|0.115277|8.179180|9.509331|13.958054|26.060605|3.964801|3.103505|2.653169|2.673265|3.162045|4.010706|4.021325|2.147528|5.017531|4.960036|4.208330|4.667854|0.093621|2.868247|2.393397|2.143927|2.188295|2.525713|2.984310|5.072039|0.093716|0.115988|0.197204|0.134101|0.097933|0.133776|0.500000| |2.134089|2.234268|2.614816|3.003292|2.769688|2.328161|3.756144|4.968367|6.984362|0.231050|6.949601|3.785145|5.717073|4.687775|8.911654|17.701670|8.967233|5.673116|4.955162|5.665703|7.620138|3.349624|7.144647|6.934505|4.884629|6.986408|0.146818|4.215896|3.627317|3.026820|2.852604|3.104190|3.785683|5.526783|0.053164|0.056863|0.073525|0.082010|0.060528|0.143532|0.081113|0.500000| |1.818432|1.925223|2.196148|2.378485|2.183734|1.916495|2.794754|3.362050|4.073473|0.114893|4.660586|2.829333|4.508140|3.591392|5.620061|8.869900|17.742725|8.978619|5.654986|4.972920|13.560283|4.969946|9.689927|9.336118|3.410971|4.635043|0.091869|3.175689|2.888677|2.617582|2.565568|2.752876|3.085096|4.374261|0.046144|0.050366|0.063174|0.062431|0.049989|0.098134|0.064623|0.215021|0.500000| |2.202107|2.499775|2.950545|2.943486|2.486054|2.197915|3.434411|3.727914|4.081340|0.096634|5.100030|3.480078|5.577067|4.623554|5.632544|4.962961|5.638729|8.872047|17.801395|8.957384|12.377392|7.121999|16.730144|17.723495|3.454193|4.015646|0.075926|2.729612|2.346531|2.206220|2.334488|2.700058|2.986079|4.771976|0.055255|0.067283|0.092427|0.066586|0.055100|0.101422|0.084021|0.107674|0.124264|0.500000| |2.835363|3.307993|4.283338|4.458280|3.461934|2.882821|5.944129|6.382724|6.949420|0.140419|8.637085|5.965698|8.523712|8.128660|8.909097|5.670690|4.971246|5.680786|8.997139|17.721485|7.431544|3.847637|8.993893|8.998665|4.983423|5.251910|0.098901|3.300529|2.689281|2.432219|2.542201|3.025409|3.598475|6.376658|0.068499|0.085450|0.138387|0.091663|0.070055|0.153314|0.134543|0.124242|0.107871|0.218090|0.500000| |1.575793|1.708441|1.895523|1.912680|1.730840|1.584717|2.119137|2.311084|2.526909|0.066273|3.194193|2.157830|3.612852|2.829228|3.165383|3.427130|4.463745|5.845883|4.814569|3.580569|17.250006|17.744609|21.746662|21.774456|2.296367|2.935346|0.056923|2.103929|1.941677|1.884172|1.960115|2.122421|2.210738|3.185478|0.040774|0.046492|0.056368|0.047497|0.041129|0.066363|0.053243|0.082814|0.123883|0.141403|0.087919|0.500000| |2.372808|2.262047|2.436650|2.849767|3.079302|2.746176|2.975644|3.545124|3.295173|0.102425|3.670014|2.399860|3.732506|3.406383|3.097960|3.247804|2.856767|2.500545|2.425444|2.655721|3.971580|1.964981|4.115721|4.440517|4.579037|8.945303|0.180768|8.819209|17.714163|8.881566|5.593692|4.870142|5.573371|5.847026|0.060611|0.056516|0.063141|0.096971|0.077032|0.069621|0.063228|0.100053|0.077999|0.060604|0.069247|0.051298|0.500000| 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