Version2.4 2021-05-04T02:22:23Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Apr-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c2cnccn2 C08945920 RHF 6-31G(d) (6D,7F) COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c2cnccn2 C01[X(C15H14Cl1N3O3)] 102 C1 362 COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c1cnccn1 COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c1cnccn1 COC(=O)C[C@H](NC(=O)c1cnccn1)c2ccccc2Cl InChIKey=QBZHNGGKLOZFBV-LBPRGKRZSA-N InChI=1S/C15H14ClN3O3/c1-22-14(20)8-12(10-4-2-3-5-11(10)16)19-15(21)13-9-17-6-7-18-13/h2-7,9,12H,8H2,1H3,(H,19,21)/t12-/m0/s1 InChI=1/C15H14ClN3O3/c1-22-14(20)8-12(10-4-2-3-5-11(10)16)19-15(21)13-9-17-6-7-18-13/h2-7,9,12H,8H2,1H3,(H,19,21)/t12-/m0/s1/f/h19H COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c2cnccn2 C01[X(C15H14Cl1N3O3)] 102 C01 362 COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c1cnccn1 COC(=O)C[C@@H]([C]1[CH][CH][CH][CH][C]1Cl)NC(=O)[C]1[CH][N][CH][CH][N]1 COC(=O)C[C@H](NC(=O)[C]1[CH][N][CH][CH][N]1)[C]2[CH][CH][CH][CH][C]2Cl InChIKey=QBZHNGGKLOZFBV-LBPRGKRZSA-N InChI=1S/C15H14ClN3O3/c1-22-14(20)8-12(10-4-2-3-5-11(10)16)19-15(21)13-9-17-6-7-18-13/h2-7,9,12H,8H2,1H3,(H,19,21)/t12-/m0/s1 InChI=1/C15H14ClN3O3/c1-22-14(20)8-12(10-4-2-3-5-11(10)16)19-15(21)13-9-17-6-7-18-13/h2-7,9,12H,8H2,1H3,(H,19,21)/t12-/m0/s1/f/h19H 1874.2054649860 -1423.6246139 1-A 8266.8889 83 279 362 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82543 -20.61258 -20.55386 -20.53097 -15.61157 -15.59977 -15.58793 -11.38223 -11.35672 -11.30234 -11.29512 -11.29478 -11.29351 -11.28909 -11.28682 -11.28599 -11.25756 -11.25224 -11.24749 -11.24389 -11.24305 -11.24185 -10.55882 -8.02816 -8.02492 -8.02486 -1.47856 -1.40147 -1.37226 -1.33244 -1.25638 -1.23713 -1.19235 -1.11880 -1.09085 -1.06923 -1.03468 -1.00163 -0.97929 -0.93435 -0.91408 -0.89307 -0.84273 -0.81539 -0.79961 -0.78390 -0.75663 -0.72928 -0.72207 -0.70362 -0.69821 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36 6 8 6 8 6 6 1 6 6 6 6 6 6 17 7 6 8 6 6 7 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 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 5934.1878 10248.0930 13823.7616 0.99992 0.01188 0.00381 -0.01189 0.99993 0.00133 -0.00380 -0.00138 0.99999 1 0.01460 0.00845 0.00627 0.30413 0.17611 0.13055 31.15 32.92 36.90 46.97 77.48 94.19 103.24 176.31 213.01 225.33 247.88 259.48 270.44 296.19 389.39 420.20 431.31 462.37 531.47 563.49 652.49 665.78 695.69 722.48 742.19 767.16 819.14 845.15 887.19 946.95 971.21 975.73 1072.60 1130.14 1159.56 1170.48 1182.22 1231.51 1249.63 1308.41 1385.86 1408.17 1419.74 1426.00 1459.42 1557.46 1571.06 1608.74 1613.40 1614.68 1616.11 1627.68 1635.88 1659.64 1693.79 1719.28 1735.77 1753.55 1797.37 1856.32 1867.93 1871.28 1884.72 1902.29 1916.57 1943.79 2005.73 2032.73 2049.64 2067.89 2085.21 2208.69 2247.24 2256.80 2315.35 2316.32 2352.62 2363.44 2371.50 2373.03 2385.72 2481.05 2547.93 2550.31 2592.23 2601.71 2822.49 2902.35 4656.12 4680.13 4718.92 4798.08 4800.76 4822.03 4844.25 4865.33 4868.15 4889.70 4894.65 4897.63 4942.62 5578.80 0.297425 0.316354 0.317298 0.245624 -1423.327188 -1423.308260 -1423.307316 -1423.378990 2.403958D-04 MUNgauss RevisionA2.1 retrievium 04-May-2021 DUDE COC(=O)C[C@@H](c1ccccc1Cl)NC(=O)c2cnccn2 C08945920 RHF 6-31G(d) (6D,10F) C1 319.072369 |X|Y|Z| 51.938130 69.491930 27.205504 46.134500 15 6 7 12 3 |36.858105| |13.435871|73.516695| |8.147667|25.567436|36.858105| |7.218784|15.291753|16.049825|73.516695| |5.195739|14.479158|12.597980|14.090459|36.858105| |3.911244|9.185238|7.493247|11.850238|12.437315|36.858105| |3.835059|8.528614|7.090001|13.032063|8.901685|17.680713|0.500000| |3.096774|6.980729|4.926374|7.837977|7.580959|12.463252|0.247768|36.858105| |2.720646|5.986512|3.961609|6.325954|5.588809|7.490429|0.158485|13.699881|36.858105| |2.314992|4.944532|3.140631|5.093259|4.138413|4.979452|0.117336|7.860201|13.770895|36.858105| |2.190298|4.622265|2.919779|4.785238|3.763335|4.394146|0.110186|6.786575|7.951504|13.769723|36.858105| |2.367805|5.025916|3.240602|5.335442|4.218625|4.967713|0.130168|7.847762|6.911750|7.971332|13.780073|36.858105| |2.808380|6.136314|4.169949|6.808501|5.798510|7.461385|0.195144|13.693483|8.034029|6.925959|7.963432|13.766240|36.858105| |2.979015|6.340878|4.345608|7.407335|5.391469|6.141338|0.195154|6.957963|4.756167|4.232543|4.786183|7.100994|10.877438|448.794386| |3.709428|8.269986|6.294379|10.726223|7.852116|13.156993|0.259421|7.688448|6.652744|4.502002|3.753781|3.905406|5.086120|34.193754|53.358707| |3.176621|6.581010|4.770850|9.028104|5.230645|7.790536|0.208340|5.784330|5.277720|3.925590|3.361769|3.475267|4.316610|30.351494|19.268900|36.858105| |2.882308|5.838586|4.200847|8.230190|4.552303|6.788218|0.212884|5.519729|4.810910|3.770968|3.380159|3.594865|4.461736|32.598831|11.507218|15.877849|73.516695| |2.905887|5.776146|3.895376|7.328789|4.023928|5.042336|0.132742|4.135361|4.124817|3.280850|2.799399|2.797093|3.271668|23.398053|10.776999|12.646637|14.377180|36.858105| |2.490287|4.782145|3.139643|6.031837|3.173294|3.857224|0.106886|3.348543|3.343714|2.813681|2.470241|2.467812|2.805200|20.608432|7.055597|7.613555|12.062847|13.717449|36.858105| |2.267179|4.266665|2.703970|5.125624|2.696900|3.115232|0.085342|2.773045|2.824011|2.448693|2.161750|2.135025|2.372643|17.552130|5.440194|5.114080|8.208522|8.069732|14.445657|53.358707| |2.328701|4.377534|2.713086|5.029421|2.697468|3.012167|0.080265|2.678170|2.774385|2.403712|2.098583|2.052418|2.271790|16.673946|5.301445|4.596034|6.987995|7.218209|8.473555|19.669260|36.858105| |2.655720|5.096842|3.154292|5.704796|3.160990|3.481243|0.089554|3.030316|3.171554|2.674169|2.288179|2.229202|2.497471|18.040032|6.430756|5.236496|7.354655|8.460733|7.195954|10.971285|13.744548|36.858105| |3.023127|6.020921|3.889359|6.994810|3.989556|4.583427|0.114627|3.807882|3.940946|3.157495|2.655370|2.608194|3.005536|21.339434|9.549195|7.815558|9.623045|14.436229|8.064839|9.387199|8.091421|14.467290|53.358707| |17.635038|16.428722|7.217350|12.781829|4.745072|3.716449|0.105610|2.976295|2.571220|2.212350|2.131428|2.340995|2.779330|24.699861|4.660752|3.010281|5.006634|2.713826|2.372122|2.927118|2.171067|2.422181|3.734056|0.500000| |17.634059|16.428508|7.199561|12.798578|4.705320|3.781434|0.103427|2.959784|2.641026|2.237697|2.093353|2.236816|2.640760|22.104635|5.174202|3.336085|5.308578|3.146148|2.697221|3.365834|2.560496|2.932518|4.508943|0.300330|0.500000| |17.662006|16.917887|5.945199|9.194333|4.393838|3.357294|0.089979|2.781759|2.503250|2.170050|2.058375|2.200865|2.551937|21.443625|4.359238|2.762009|4.469255|2.576055|2.232618|2.811340|2.143200|2.439782|3.702432|0.298577|0.298552|0.500000| |4.797156|12.683001|9.073034|11.369482|17.572161|8.819378|0.207467|7.160436|5.165509|4.083597|3.929469|4.619645|6.406188|51.572505|7.707196|4.212274|6.931133|3.326606|2.737663|3.213910|2.346894|2.684924|4.445865|0.127706|0.115491|0.116617|0.500000| |4.921547|13.650311|8.941247|10.688075|17.552814|8.766221|0.173811|6.700696|5.743653|4.263986|3.722879|3.943121|5.034915|35.027921|9.772571|4.776751|7.140371|3.926087|3.068916|3.625900|2.734789|3.286364|5.613947|0.118783|0.125372|0.121947|0.305346|0.500000| |2.770777|6.072669|3.977610|6.356661|5.402474|6.988961|0.145547|8.950538|17.747713|8.962588|5.663745|4.974660|5.691460|31.441311|10.351408|5.876983|8.764513|4.813239|3.740047|4.306062|3.173980|3.750798|6.520948|0.071454|0.076074|0.070913|0.130183|0.163821|0.500000| |2.127460|4.471986|2.777878|4.532854|3.519588|4.075038|0.097497|5.619276|8.935593|17.721624|8.912062|5.657478|4.979845|27.427366|5.356314|3.528984|5.951572|3.106502|2.702798|3.269382|2.385344|2.647776|4.158515|0.056170|0.057594|0.055971|0.095226|0.103370|0.216726|0.500000| |1.961600|4.064726|2.516127|4.159728|3.123342|3.521216|0.090349|4.907582|5.645968|8.896178|17.724906|8.937727|5.659801|31.768300|4.237182|2.858141|5.133906|2.457318|2.214137|2.681433|1.916660|2.067040|3.196562|0.053195|0.052177|0.051716|0.090792|0.086626|0.124347|0.213936|0.500000| |2.203853|4.585112|2.907145|4.852766|3.613064|4.069750|0.111363|5.620102|4.974798|5.654050|8.898704|17.749000|8.951699|54.950552|4.455894|2.988022|5.577922|2.457091|2.213067|2.634947|1.856432|1.992562|3.121230|0.061319|0.057609|0.057252|0.111982|0.093293|0.107937|0.124087|0.214565|0.500000| |3.883483|8.733429|6.215521|10.012156|7.419920|8.937129|0.183252|6.183953|5.964578|4.190353|3.439380|3.472364|4.309760|29.244220|26.060681|9.498741|10.898644|7.676020|4.929597|5.454360|4.135833|5.390293|11.424395|0.096048|0.112261|0.094363|0.146965|0.218951|0.205694|0.105602|0.080707|0.081794|0.500000| |2.361658|4.515123|2.987509|5.828597|3.026751|3.744901|0.107938|3.307629|3.233137|2.762683|2.477341|2.506381|2.843509|21.230728|6.443510|7.053114|13.444504|8.899506|17.774400|12.610663|5.916301|5.122525|7.796314|0.063598|0.070252|0.058703|0.073897|0.079579|0.096988|0.073000|0.061837|0.062946|0.119125|0.500000| |2.122288|3.933476|2.389291|4.406645|2.363094|2.582053|0.069084|2.335744|2.426949|2.148618|1.894985|1.847579|2.018025|14.927184|4.366085|3.649760|5.740253|5.129572|5.922783|12.660532|17.726772|8.879705|7.798646|0.055112|0.064710|0.054935|0.057983|0.066879|0.076173|0.059769|0.048611|0.046831|0.094596|0.129243|0.500000| |2.623458|5.000980|2.994654|5.297771|2.990714|3.161145|0.080459|2.791960|2.951136|2.526030|2.164421|2.095395|2.323252|16.801165|5.597295|4.246608|6.115248|5.915355|5.118710|7.776981|8.863597|17.731346|12.652100|0.065668|0.080514|0.068137|0.071168|0.088516|0.096875|0.070252|0.054715|0.052237|0.134063|0.110399|0.212200|0.500000| 1422.074186 -7099.137479 2534.450224 -155.217161 -3297.830230 1874.205600 -1423.624631 2.001090 3C1A903520000006 43632450DF15DAFE 42ED851D1A59390C 412319C000000000 37A16C2614EA0801 425BF68133110000