Version2.1 2020-12-15T12:29:28Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 02-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)CCNC(=O)c2cccc(c2)NC(=O)Cn3c(cc(c(c3=O)C#N)C)C C21354237 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)CCNC(=O)c2cccc(c2)NC(=O)Cn3c(cc(c(c3=O)C#N)C)C C01[X(C26H26N4O3)] 171 C1 547 N#Cc1c(C)cc(n(c1=O)CC(=O)Nc1cccc(c1)C(=O)NCCc1ccc(cc1)C)C N#Cc1c(C)cc(n(c1=O)CC(=O)Nc1cccc(c1)C(=O)NCCc1ccc(cc1)C)C Cc1ccc(CCNC(=O)c2cccc(NC(=O)CN3C(=CC(=C(C#N)C3=O)C)C)c2)cc1 InChIKey=BIZMIGJBMSUAAM-UHFFFAOYSA-N InChI=1S/C26H26N4O3/c1-17-7-9-20(10-8-17)11-12-28-25(32)21-5-4-6-22(14-21)29-24(31)16-30-19(3)13-18(2)23(15-27)26(30)33/h4-10,13-14H,11-12,16H2,1-3H3,(H,28,32)(H,29,31) InChI=1/C26H26N4O3/c1-17-7-9-20(10-8-17)11-12-28-25(32)21-5-4-6-22(14-21)29-24(31)16-30-19(3)13-18(2)23(15-27)26(30)33/h4-10,13-14H,11-12,16H2,1-3H3,(H,28,32)(H,29,31)/f/h28-29H Cc1ccc(cc1)CCNC(=O)c2cccc(c2)NC(=O)Cn3c(cc(c(c3=O)C#N)C)C C01[X(C26H26N4O3)] 171 C01 547 N#Cc1c(C)cc(n(c1=O)CC(=O)Nc1cccc(c1)C(=O)NCCc1ccc(cc1)C)C N#C[C]1[C]([CH]=C(N([C]1=O)CC(=O)N[C]1[CH][CH][CH][C]([CH]1)C(=O)NCC[C]1[CH][CH][C]([CH][CH]1)C)C)C C[C]1[CH][CH][C]([CH][CH]1)CCNC(=O)[C]2[CH][CH][CH][C]([CH]2)NC(=O)CN3C(=C[C](C)[C](C#N)C3=O)C InChIKey=BIZMIGJBMSUAAM-UHFFFAOYSA-N InChI=1S/C26H26N4O3/c1-17-7-9-20(10-8-17)11-12-28-25(32)21-5-4-6-22(14-21)29-24(31)16-30-19(3)13-18(2)23(15-27)26(30)33/h4-10,13-14H,11-12,16H2,1-3H3,(H,28,32)(H,29,31) InChI=1/C26H26N4O3/c1-17-7-9-20(10-8-17)11-12-28-25(32)21-5-4-6-22(14-21)29-24(31)16-30-19(3)13-18(2)23(15-27)26(30)33/h4-10,13-14H,11-12,16H2,1-3H3,(H,28,32)(H,29,31)/f/h28-29H 2957.9130485412 -1442.1766271 1-A 31178.1965 117 430 547 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.55136 -20.54904 -20.51789 -15.66136 -15.60714 -15.58023 -15.56685 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 6 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 7 6 8 6 7 6 6 6 6 6 8 6 7 6 6 1 1 1 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 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 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 1.00783 5369.6556 52950.3649 55432.7339 1.00000 0.00269 0.00040 -0.00269 1.00000 0.00136 -0.00040 -0.00136 1.00000 1 0.01613 0.00164 0.00156 0.33610 0.03408 0.03256 11.00 19.24 25.69 30.57 34.29 43.90 52.86 66.12 79.37 98.72 107.91 115.30 128.36 134.04 167.11 200.04 209.70 235.88 280.56 283.22 317.24 361.36 381.41 401.76 408.06 423.54 443.23 452.58 471.34 511.36 560.99 565.84 574.54 600.34 604.26 644.85 650.95 659.97 680.98 693.67 728.61 750.25 761.85 799.75 803.60 837.93 876.53 927.18 938.72 947.18 975.97 999.06 1015.05 1033.61 1050.90 1079.27 1091.52 1117.46 1132.17 1166.04 1187.59 1220.22 1235.89 1269.01 1296.33 1307.26 1311.71 1321.20 1338.91 1374.92 1387.50 1439.89 1486.92 1506.20 1522.58 1530.62 1543.69 1556.85 1565.31 1580.85 1586.65 1597.43 1608.33 1608.97 1621.95 1638.85 1662.18 1674.31 1677.47 1688.33 1696.56 1721.51 1728.98 1745.65 1786.95 1805.19 1835.29 1871.43 1885.21 1891.31 1900.83 1909.68 1920.91 1934.56 1952.96 1966.16 2033.13 2053.75 2079.36 2096.00 2100.90 2105.69 2124.69 2167.42 2204.71 2238.79 2254.62 2256.20 2265.77 2268.03 2284.43 2304.61 2333.92 2344.47 2347.56 2348.76 2348.97 2355.57 2361.69 2370.41 2379.72 2389.01 2437.39 2444.45 2493.06 2532.54 2549.33 2585.00 2606.73 2619.11 2627.44 2714.38 2788.20 2826.16 3743.64 4605.72 4629.27 4630.01 4634.53 4663.53 4680.25 4705.02 4709.71 4715.35 4742.74 4750.64 4781.44 4793.01 4801.34 4806.91 4810.65 4832.83 4837.06 4842.11 4854.12 4878.17 4878.39 4898.52 4992.38 5482.26 5622.61 0.514021 0.543672 0.544616 0.445746 -1441.662606 -1441.632955 -1441.632011 -1441.730882 3.316150D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE Cc1ccc(cc1)CCNC(=O)c2cccc(c2)NC(=O)Cn3c(cc(c(c3=O)C#N)C)C C21354237 RHF 6-31G(d) (6D,10F) C1 442.200491 |X|Y|Z| 31.095388 48.366175 166.949056 63.087100 25 6 7 22 3 |36.858105| |12.605321|36.858105| |7.532528|13.742495|36.858105| |5.002588|7.888097|13.726741|36.858105| |4.398376|6.755403|7.883947|13.740264|36.858105| |5.012527|7.884399|6.916705|8.004863|13.677371|36.858105| |7.548583|13.681411|8.006103|6.921765|7.887392|13.787582|36.858105| |3.259912|4.396988|4.999990|7.528957|12.592137|7.542244|5.011036|36.858105| |2.907116|3.743792|4.135785|5.591200|7.545286|5.773136|4.212976|12.423434|36.858105| 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|4.088128|5.633546|8.936668|17.687583|8.920824|5.667037|4.975068|6.970459|5.409268|5.610963|3.321603|5.650870|2.747717|2.702452|2.275756|2.023320|2.041162|2.331897|2.441928|1.719867|3.222033|1.511209|1.950747|1.386841|1.310150|1.274015|1.310622|1.395809|2.534542|1.262113|1.658505|1.191486|1.409383|0.100625|0.098453|0.112904|0.216915|0.500000| |4.094512|5.627169|4.972853|5.671924|8.908527|17.693596|8.945750|7.007364|5.727321|5.850430|4.117379|8.553281|3.121488|2.729336|2.291916|2.157351|2.335619|2.806937|2.853570|2.090081|4.083254|1.809271|2.256576|1.607629|1.477479|1.399078|1.432940|1.561906|2.818182|1.345425|1.737288|1.282979|1.690803|0.107128|0.109409|0.096011|0.107835|0.124307|0.500000| |7.008277|8.904704|5.671063|4.975159|5.629990|8.954165|17.689377|4.094480|3.604069|3.926983|2.730088|5.336410|2.247778|2.044994|1.785173|1.697281|1.807778|2.080357|2.267670|1.676370|3.239386|1.495084|1.895694|1.369048|1.275825|1.210296|1.227486|1.317326|2.359375|1.158958|1.504802|1.125460|1.443250|0.183700|0.197297|0.140666|0.124300|0.107862|0.216887|0.500000| |3.022638|3.952738|4.220016|5.691505|8.890602|7.065390|4.704033|17.580530|8.912385|9.617165|6.376560|12.097666|4.430756|3.915239|3.072339|2.749438|2.909987|3.599970|3.371910|2.362396|4.507889|1.995419|2.477155|1.724618|1.581454|1.519533|1.584645|1.743738|3.204784|1.501060|1.945279|1.383668|1.768556|0.079796|0.078325|0.076613|0.097372|0.144518|0.210307|0.111676|0.500000| |3.017901|3.948187|4.719783|7.151928|8.883463|5.632847|4.198491|17.542443|8.868472|9.515936|5.256829|8.540418|4.029749|3.922034|3.078178|2.650199|2.681046|3.186161|3.087113|2.128644|3.983476|1.820364|2.308663|1.611924|1.500740|1.459516|1.522225|1.651463|3.036907|1.459908|1.908491|1.343396|1.629223|0.078261|0.076588|0.079478|0.112335|0.215615|0.142705|0.096752|0.303015|0.500000| |2.956260|3.778628|4.345879|5.876737|6.852528|5.132470|4.021869|8.825707|17.579093|12.595000|5.807013|9.009080|4.277420|3.951868|3.099179|2.727032|2.824948|3.422565|3.257497|2.291743|4.396627|1.937188|2.497284|1.777624|1.662017|1.598631|1.641449|1.764861|3.177899|1.554465|2.013919|1.474189|1.812961|0.073550|0.078775|0.078363|0.105065|0.166724|0.132830|0.094795|0.174260|0.213196|0.500000| |2.987012|3.823580|3.985033|5.031188|6.943814|6.239071|4.516191|8.839392|17.613309|12.502818|7.275414|13.306285|4.696019|3.896995|3.063289|2.810161|3.067483|3.905563|3.569897|2.573892|5.099865|2.140459|2.700603|1.923542|1.766313|1.671271|1.712331|1.868958|3.352970|1.596968|2.048061|1.522059|2.002952|0.075397|0.081415|0.076218|0.093256|0.127426|0.184472|0.109914|0.212287|0.173933|0.302647|0.500000| |2.226375|2.686214|2.970180|3.724191|4.272921|3.544024|2.878806|6.027356|9.015022|26.124984|9.410160|10.915228|7.483293|7.277825|4.884261|3.962260|3.987728|5.002149|4.252659|2.846208|5.341350|2.322831|2.983897|2.072033|1.922157|1.869954|1.958895|2.137377|3.908050|1.858767|2.401051|1.698397|2.061339|0.057466|0.059653|0.059392|0.074926|0.108986|0.099337|0.071561|0.149902|0.168915|0.233666|0.186499|0.500000| |1.852147|2.169100|2.367342|2.856175|3.177196|2.743857|2.303828|4.220321|4.754221|9.688003|6.888219|8.730032|8.873781|17.729777|8.934770|5.656142|4.940219|5.620863|4.926495|3.055815|5.397783|2.495272|3.184744|2.133593|1.975912|1.970300|2.130666|2.358329|4.475115|2.063746|2.692384|1.774316|2.055501|0.048953|0.049388|0.049689|0.061057|0.084209|0.077987|0.058557|0.117165|0.126983|0.121504|0.111505|0.238103|0.500000| |1.495828|1.696153|1.814179|2.088317|2.257904|2.042915|1.785170|2.743901|2.992651|5.236856|4.081267|5.983994|5.650674|8.912833|17.723327|8.956173|5.642980|4.947302|5.745182|3.300200|5.406819|2.774977|3.633164|2.352500|2.203567|2.282133|2.568545|2.849869|5.643179|2.573612|3.406324|2.040806|2.162392|0.039934|0.040262|0.040383|0.047677|0.060841|0.058362|0.046456|0.077462|0.080230|0.079146|0.075839|0.119148|0.215436|0.500000| |1.360118|1.522182|1.588263|1.787523|1.953550|1.835385|1.622384|2.301898|2.527822|4.253600|3.565156|5.615422|4.961184|5.648217|8.933872|17.702458|8.900445|5.641611|10.042269|4.887788|7.167111|4.073256|5.320243|3.190039|2.906058|3.061404|3.678612|4.410092|9.510227|3.621908|4.614041|2.593565|2.785346|0.036483|0.037059|0.036480|0.041601|0.050783|0.053460|0.043034|0.066326|0.064537|0.066047|0.067444|0.091138|0.124378|0.216118|0.500000| |1.760372|2.020781|2.049931|2.337444|2.739210|2.675329|2.268061|3.316908|3.879912|6.673975|7.245600|13.293346|8.953320|5.647570|4.955712|5.637479|8.888134|17.829926|9.504352|6.780782|14.555755|4.413600|4.978562|3.269868|2.759097|2.557230|2.733433|3.281408|6.011087|2.428465|2.992842|2.166369|3.351433|0.046896|0.048529|0.045987|0.051822|0.063593|0.082617|0.060680|0.100295|0.085160|0.093096|0.112772|0.123898|0.124117|0.107582|0.123928|0.500000| |1.322960|1.469919|1.503607|1.668595|1.844589|1.784585|1.587585|2.128517|2.336905|3.794277|3.302609|5.585548|4.281034|4.072357|4.911947|7.607751|9.277010|5.741153|25.950365|9.554813|10.895135|7.759424|8.840609|4.564624|3.781501|3.811406|4.736323|6.952006|16.223210|4.150855|4.888622|2.986996|3.855951|0.035616|0.036389|0.035212|0.039162|0.046489|0.052892|0.042765|0.062271|0.057963|0.060317|0.064760|0.077768|0.092377|0.116368|0.233556|0.143016|0.500000| |1.269075|1.388207|1.384107|1.499478|1.662016|1.670344|1.515687|1.841550|2.011123|3.059416|2.621568|4.803431|2.946895|2.618407|2.752616|3.369529|4.175474|3.752925|7.923196|9.003458|13.662941|17.727394|12.400177|7.289592|4.839403|4.029067|4.272356|5.812730|9.307216|3.348195|3.849865|3.076123|7.721515|0.034290|0.035445|0.033529|0.035957|0.040905|0.050190|0.041783|0.054000|0.048779|0.052015|0.058204|0.060713|0.063471|0.068013|0.093165|0.114018|0.152834|0.500000| |1.227501|1.346102|1.355077|1.477099|1.629429|1.614890|1.459707|1.826058|1.972538|3.053322|2.615260|4.673955|3.064269|2.822535|3.110287|3.988252|4.775768|3.900478|9.978392|8.788438|10.689239|17.683487|12.550621|5.809335|4.351633|4.096855|4.890705|7.646538|14.745010|3.965597|4.548140|3.106527|4.974254|0.033242|0.034019|0.032562|0.035326|0.040659|0.048181|0.039931|0.053660|0.049098|0.051037|0.055914|0.061282|0.067701|0.077320|0.116070|0.110642|0.228186|0.301923|0.500000| |1.105402|1.190393|1.197238|1.279300|1.373993|1.364267|1.266441|1.488247|1.651358|2.458027|1.957499|3.430237|2.148493|2.028012|2.147835|2.466872|2.692516|2.465016|4.270700|3.584639|6.119220|4.160093|7.788177|9.087205|17.769507|8.807275|5.667651|4.922402|6.669435|4.135549|4.596308|7.080983|7.119168|0.029595|0.031078|0.029648|0.031632|0.035306|0.039820|0.034756|0.042008|0.039937|0.044601|0.047368|0.050638|0.051059|0.055719|0.070517|0.070129|0.087846|0.114371|0.099571|0.500000| |0.977092|1.046272|1.059124|1.128364|1.196900|1.178772|1.100817|1.292529|1.411976|2.097304|1.642614|2.845106|1.811991|1.772630|1.917044|2.168131|2.240494|2.017326|3.460435|2.687975|4.435169|3.088830|5.483038|4.694327|6.861294|8.947264|5.900183|4.261395|6.135763|5.129964|5.928317|17.556308|3.715372|0.026247|0.027333|0.026381|0.028216|0.031393|0.034070|0.030111|0.036352|0.035167|0.038436|0.039859|0.043666|0.045277|0.051244|0.064037|0.055751|0.074433|0.081868|0.080870|0.196569|0.500000| |0.984729|1.058366|1.079192|1.155928|1.222772|1.193015|1.109547|1.330346|1.453733|2.182419|1.702243|2.906702|1.908797|1.906151|2.106070|2.388766|2.392614|2.108812|3.652242|2.715325|4.383365|3.037799|5.367348|4.166642|5.550714|8.814094|7.137952|4.629349|6.860998|7.545918|8.887975|17.646618|3.224232|0.026432|0.027421|0.026656|0.028804|0.032369|0.034351|0.030173|0.037328|0.036479|0.039674|0.040615|0.045903|0.048642|0.057036|0.072248|0.057029|0.080378|0.077433|0.081213|0.141237|0.300616|0.500000| |1.034670|1.112351|1.131860|1.210902|1.282565|1.254754|1.167811|1.391275|1.538835|2.300738|1.789024|3.058934|1.985464|1.952671|2.115632|2.382196|2.440935|2.197002|3.691490|2.822894|4.696507|3.080217|5.476258|4.680340|6.832550|8.950136|5.926641|4.278920|6.177216|5.171071|5.978012|17.554030|3.699968|0.027660|0.028935|0.027987|0.030165|0.033813|0.036147|0.031787|0.038855|0.037900|0.042164|0.043329|0.048385|0.049807|0.056541|0.070054|0.060116|0.078484|0.079965|0.078919|0.195326|0.302271|0.300685|0.500000| |1.201784|1.299673|1.288854|1.378343|1.510339|1.528821|1.409824|1.638394|1.799050|2.666403|2.205830|4.032972|2.385570|2.150291|2.222028|2.591304|3.037844|2.863021|5.098100|4.947254|8.927627|6.458690|9.104060|8.881629|6.057486|4.340524|3.996929|4.576519|6.754193|3.085658|3.553330|3.409583|17.549170|0.032383|0.033854|0.031845|0.033660|0.037516|0.045568|0.039112|0.047287|0.043283|0.047351|0.052546|0.053268|0.053480|0.056113|0.071772|0.086525|0.099892|0.238152|0.141580|0.158476|0.094918|0.081774|0.089903|0.500000| |1.211481|1.308264|1.301517|1.389556|1.512515|1.524078|1.410558|1.634075|1.821911|2.690034|2.183726|3.932151|2.345254|2.127769|2.186110|2.507408|2.886202|2.754690|4.620258|4.250430|7.926823|4.836331|7.715911|8.977596|7.427850|4.779257|4.009748|4.196643|6.058728|3.085352|3.552662|3.873853|17.630503|0.032437|0.034246|0.032225|0.034094|0.037919|0.045068|0.039009|0.046517|0.043174|0.048588|0.053319|0.054312|0.053266|0.055471|0.069135|0.082218|0.089925|0.149532|0.108280|0.230054|0.107179|0.089294|0.107677|0.302114|0.500000| |1.328583|1.451277|1.443848|1.557828|1.721540|1.735556|1.582548|1.888544|2.124128|3.190818|2.675927|4.872249|2.912079|2.552382|2.601411|3.057845|3.742105|3.600608|6.241253|6.524183|13.347450|6.926497|9.432523|8.848586|5.861740|4.257432|3.985899|4.667407|6.951778|3.081174|3.549314|3.329415|17.609347|0.035557|0.037443|0.035136|0.037510|0.042377|0.051936|0.043659|0.054345|0.049518|0.055704|0.062580|0.063673|0.062564|0.064309|0.082284|0.111667|0.114710|0.224620|0.139176|0.151062|0.088317|0.080272|0.091578|0.301480|0.300492|0.500000| 1440.334398 -9285.082371 3640.434409 -195.776395 -4400.089959 2957.913261 -1442.176698 2.001279 BD443FFFFFFFFFE5 44CFF77A9D124803 44517C6ED4D34C96 422944277E000002 37A16C2614EA07FF 43F258A243AF17EB