Version2.4 2021-05-21T09:26:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 21-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)CN2[C@H](C(=C(C2=O)[O-])C(=O)c3ccccc3)c4ccncc4 C05409278 RHF 6-31G(d) (6D,7F) c1ccc(cc1)CN2[C@H](C(=C(C2=O)[O-])C(=O)c3ccccc3)c4ccncc4 C01[X(C23H17N2O3)] 129 C1 454 O=C(C1=C([O-])C(=O)N([C@H]1c1ccncc1)Cc1ccccc1)c1ccccc1 O=C(C1=C([O-])C(=O)N([C@H]1c1ccncc1)Cc1ccccc1)c1ccccc1 [O-]C1=C([C@@H](N(Cc2ccccc2)C1=O)c3ccncc3)C(=O)c4ccccc4 InChIKey=FNPDHQWFCICVSC-FQEVSTJZSA-M InChI=1S/C23H18N2O3/c26-21(18-9-5-2-6-10-18)19-20(17-11-13-24-14-12-17)25(23(28)22(19)27)15-16-7-3-1-4-8-16/h1-14,20,27H,15H2/p-1/t20-/m0/s1 InChI=1/C23H18N2O3/c26-21(18-9-5-2-6-10-18)19-20(17-11-13-24-14-12-17)25(23(28)22(19)27)15-16-7-3-1-4-8-16/h1-14,20,27H,15H2/p-1/t20-/m0/s1/fC23H17N2O3/h27h/q-1 c1ccc(cc1)CN2[C@H](C(=C(C2=O)[O-])C(=O)c3ccccc3)c4ccncc4 C01[X(C23H17N2O3)] 129 C01 454 O=C(C1=C([O-])C(=O)N([C@H]1c1ccncc1)Cc1ccccc1)c1ccccc1 O=[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][N][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 O=C([C]1[CH][CH][CH][CH][CH]1)[C]2[C@H]([C]3[CH][CH][N][CH][CH]3)N(C[C]4[CH][CH][CH][CH][CH]4)C(=O)C2=O InChIKey=UVCZDLJTVQUQOZ-FQEVSTJZSA-N InChI=1S/C23H17N2O3/c26-21(18-9-5-2-6-10-18)19-20(17-11-13-24-14-12-17)25(23(28)22(19)27)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-/m0/s1 InChI=1/C23H17N2O3/c26-21(18-9-5-2-6-10-18)19-20(17-11-13-24-14-12-17)25(23(28)22(19)27)15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-/m0/s1 2495.2772133060 -1214.4049628 1-A 9636.3528 97 357 454 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.40366 -20.37513 -20.36236 -15.47299 -15.46698 -11.20968 -11.17751 -11.17536 -11.17171 -11.16852 -11.16577 -11.16054 -11.15658 -11.15494 -11.15478 -11.15428 -11.15316 -11.15133 -11.14459 -11.14084 -11.13921 -11.13748 -11.13689 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369.12392 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 20.1900 23.6411 32.1805 36.5326 43.7951 50.2746 61.4554 73.6135 87.2113 102.0354 129.4339 179.0501 204.2997 221.3480 229.3925 263.4770 273.4947 305.9591 337.8040 362.8416 374.8248 390.4143 411.6011 444.7887 457.8153 459.0145 479.1077 517.8909 572.2193 583.4698 611.0566 616.8234 671.9219 678.0005 680.5245 692.3902 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8074.4159 12803.8654 13599.0608 0.99998 0.00066 -0.00624 -0.00125 0.99544 -0.09541 0.00615 0.09542 0.99542 1 0.01073 0.00676 0.00637 0.22351 0.14095 0.13271 29.05 34.01 46.30 52.56 63.01 72.33 88.42 105.91 125.48 146.81 186.23 257.61 293.94 318.47 330.04 379.08 393.50 440.21 486.02 522.05 539.29 561.72 592.20 639.95 658.69 660.42 689.33 745.13 823.30 839.48 879.17 887.47 966.75 975.49 979.12 996.20 1032.57 1057.60 1105.25 1120.92 1126.93 1169.57 1191.54 1212.66 1245.68 1258.68 1275.33 1289.74 1319.06 1329.26 1364.03 1382.09 1386.45 1416.67 1465.88 1502.41 1521.68 1561.78 1566.17 1567.44 1569.94 1575.44 1585.14 1585.92 1598.72 1612.36 1623.01 1625.00 1627.70 1680.24 1693.90 1695.89 1706.96 1713.43 1752.40 1762.20 1795.19 1836.47 1862.39 1870.87 1879.39 1887.63 1902.36 1917.34 1939.32 1941.25 1953.26 1982.04 2074.31 2097.92 2106.12 2142.98 2186.70 2198.18 2217.61 2274.93 2301.57 2310.96 2333.95 2355.03 2395.13 2403.79 2413.57 2547.33 2554.54 2568.47 2599.36 2605.11 2606.20 2608.50 2797.99 2814.34 4605.49 4656.12 4748.75 4797.88 4804.59 4807.87 4818.63 4820.66 4823.14 4836.98 4840.22 4853.81 4861.66 4863.21 4873.57 4880.83 4891.58 0.374871 0.396126 0.397070 0.320323 -1214.030092 -1214.008837 -1214.007892 -1214.084640 2.574141D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE c1ccc(cc1)CN2[C@H](C(=C(C2=O)[O-])C(=O)c3ccccc3)c4ccncc4 C05409278 RHF 6-31G(d) (6D,10F) C1 369.123918 |X|Y|Z| 71.030911 45.666133 50.054212 54.554103 25 6 7 23 2 |36.858105| |13.712548|36.858105| |7.923311|13.782453|36.858105| |6.821313|7.901192|13.664495|36.858105| |7.936533|6.897671|7.965114|13.739215|36.858105| |13.783784|7.956483|6.880545|7.889180|13.712345|36.858105| |4.417839|5.011678|7.542521|12.537699|7.521865|4.995222|36.858105| |3.752121|4.336642|6.152949|7.667109|5.364309|4.025199|13.218465|53.358707| |3.457620|3.785203|4.830673|5.847958|4.822693|3.775586|7.477263|17.803336|36.858105| |3.988269|4.272938|5.302129|6.441463|5.584292|4.409105|6.853172|12.510529|17.538249|0.500000| |2.910731|3.249876|3.976146|4.281220|3.585530|3.022332|5.111931|11.135981|12.527017|0.240895|36.858105| |2.817944|3.264326|4.084343|4.170800|3.344151|2.844389|5.106194|11.102890|7.913811|0.167276|13.473774|36.858105| |3.285323|3.934312|5.389819|5.614085|4.095458|3.332473|7.761536|19.128258|8.084058|0.173037|8.086904|12.358533|36.858105| |3.193405|3.914618|5.334768|5.179182|3.782205|3.158023|6.725635|11.425465|5.433721|0.128404|5.410514|7.720566|15.850910|73.516695| |2.479770|2.868728|3.454071|3.399783|2.801158|2.458411|3.978888|7.494687|5.285901|0.122439|7.883571|15.773647|7.977414|11.738263|73.516695| |2.531451|2.746562|3.173173|3.354112|2.984624|2.619010|3.760696|6.975700|7.280259|0.176077|13.322473|7.556813|5.079494|6.944552|10.964259|36.858105| |2.213482|2.403583|2.727787|2.818005|2.525257|2.259679|3.134862|5.553433|5.102642|0.126059|8.084118|6.418729|4.305141|6.231214|11.035431|15.705687|73.516695| |2.547898|2.666403|2.978245|3.200209|3.002464|2.681363|3.420918|5.850679|6.243341|0.175910|7.507749|4.930687|3.938406|5.630078|7.417147|12.502663|14.584162|36.858105| |2.200755|2.261361|2.485043|2.686787|2.587120|2.335728|2.884691|4.701319|4.645295|0.127662|5.213207|3.847348|3.192914|4.733259|6.079465|7.582917|11.715990|13.694639|36.858105| |2.114397|2.123970|2.278220|2.461435|2.446773|2.257163|2.565880|3.993085|3.780605|0.108983|3.930093|3.071304|2.682144|4.079798|4.920818|5.019297|8.038034|7.897879|13.770910|36.858105| |2.299502|2.272759|2.389987|2.567872|2.607342|2.455825|2.581899|3.932391|3.686287|0.112740|3.671326|2.901731|2.605813|3.990520|4.618377|4.415138|6.874897|6.821444|7.931393|13.727279|36.858105| |2.699237|2.680028|2.811797|2.994946|3.023808|2.859818|2.934960|4.519407|4.331020|0.141347|4.250089|3.285369|2.959193|4.475659|5.124682|4.980924|7.344807|7.891635|6.888998|7.954332|13.762938|36.858105| |2.890436|2.977262|3.237863|3.440565|3.311291|3.031402|3.454126|5.656096|5.836785|0.192969|6.061499|4.303933|3.703025|5.395410|6.482769|7.467801|9.830282|13.718015|7.969491|6.891095|7.931286|13.725606|36.858105| |2.995660|3.115914|3.783258|4.739980|4.346250|3.404101|6.151691|10.598751|12.451009|0.249930|7.410493|5.404493|5.499420|7.472633|7.284689|5.857359|7.888482|5.653828|4.820560|4.000834|3.753486|4.090423|5.009223|36.858105| |3.001757|2.976399|3.447952|4.349186|4.428583|3.536807|5.020220|7.373864|7.482067|0.205485|5.162731|3.969969|4.057556|5.904888|5.700964|4.651130|6.536603|5.171134|4.729645|4.289636|4.173934|4.444497|4.970520|13.759076|36.858105| |2.555347|2.502996|2.829180|3.469795|3.611003|2.993721|3.970596|5.569379|4.996735|0.133670|3.938631|3.230280|3.287059|4.995097|4.849554|3.727030|5.580175|4.102604|4.126245|3.922011|3.706015|3.672504|3.856656|7.960365|13.727481|36.858105| |2.265547|2.256414|2.564678|3.083693|3.104705|2.596134|3.655121|5.175884|4.395643|0.111106|3.683547|3.140909|3.180801|4.907296|4.804881|3.488487|5.411648|3.629726|3.739110|3.462160|3.150434|3.072728|3.274186|6.793861|7.979085|14.465785|53.358707| |2.267988|2.318218|2.696673|3.222487|3.089484|2.551417|4.039131|6.001615|5.004032|0.117437|4.291621|3.714729|3.741513|5.686506|5.625584|3.925678|6.105855|3.803412|3.806770|3.327834|2.976794|2.964837|3.301020|7.972978|7.088100|8.463278|19.528505|36.858105| |2.541396|2.661267|3.197739|3.858791|3.516970|2.833822|5.146195|8.500532|7.466101|0.155525|6.083328|5.053727|5.072179|7.219640|7.183483|5.071499|7.479918|4.580236|4.246235|3.517338|3.171253|3.291307|3.881628|13.680388|8.055958|7.076352|10.846076|13.822708|36.858105| |17.701102|8.889789|5.637736|4.923856|5.639712|8.912951|3.535467|4.234861|2.935337|0.092977|2.548920|2.471367|2.799843|4.876176|3.942309|2.274229|3.587065|2.311285|2.024133|1.969898|2.156735|2.510946|2.628955|2.593353|2.627460|2.284299|2.773284|2.025679|2.235599|0.500000| |8.900311|17.703484|8.938928|5.631195|4.963717|5.652536|4.091466|5.086045|3.305697|0.101482|2.981367|3.060193|3.585613|6.505877|4.923443|2.567439|4.071706|2.473081|2.109175|1.983237|2.117412|2.482976|2.746739|2.734083|2.596716|2.218213|2.756707|2.089728|2.384026|0.214415|0.500000| |5.635940|8.913766|17.717328|8.922317|5.662839|4.955922|7.039253|8.774421|4.787332|0.137506|4.199597|4.631750|6.430005|12.211029|7.054443|3.284644|5.090583|2.962441|2.461310|2.221040|2.293339|2.676508|3.136877|3.655404|3.209260|2.658861|3.353286|2.648507|3.182419|0.123952|0.215275|0.500000| |5.648723|4.962956|5.654033|8.928055|17.693605|8.914983|6.981811|6.889630|4.769741|0.149372|3.479232|3.175662|3.802227|6.161334|4.730277|2.939711|4.418956|3.006243|2.647157|2.524003|2.671065|3.029764|3.260854|4.722756|5.114692|4.235809|4.841483|3.439438|3.812999|0.124124|0.107675|0.124361|0.500000| |8.916929|5.647825|4.954494|5.627372|8.906467|17.698770|4.078764|4.622591|3.297349|0.105863|2.685676|2.503343|2.852069|4.804942|3.894075|2.390368|3.699998|2.496305|2.221232|2.188716|2.401985|2.754329|2.825716|3.103330|3.343384|2.917686|3.424408|2.418780|2.616946|0.214607|0.124099|0.107550|0.215482|0.500000| |3.979364|4.187558|5.590579|8.902344|7.314368|4.773387|17.569706|12.532251|6.895279|0.175439|4.625247|4.378296|5.879679|9.110467|6.204585|3.565230|5.297750|3.353675|2.911743|2.620104|2.621160|2.918433|3.351383|6.959522|5.944097|4.766360|5.929852|4.740269|5.863920|0.090548|0.096264|0.141202|0.225200|0.113629|0.500000| |3.988558|4.639368|6.810805|8.905501|5.882900|4.304255|17.621839|12.748786|5.620194|0.140433|4.394425|4.761768|7.560985|13.940096|6.928034|3.318473|5.100968|2.962964|2.551081|2.275638|2.269632|2.537435|2.945719|4.860943|4.024828|3.388705|4.428843|3.651472|4.498977|0.090747|0.109304|0.195006|0.151620|0.099536|0.302515|0.500000| |2.020396|2.090146|2.311226|2.494425|2.378308|2.137821|2.737137|4.470512|4.257613|0.111327|4.944449|3.805634|3.112568|4.653547|6.168574|7.121661|12.477370|8.955035|17.733564|8.905324|5.639228|4.961946|5.670502|4.551721|4.292514|3.928368|5.134328|3.965215|4.346154|0.051683|0.054432|0.064347|0.067812|0.056451|0.077031|0.068439|0.500000| |1.904907|1.905411|2.033228|2.193866|2.192982|2.033883|2.295985|3.512270|3.209203|0.090822|3.321159|2.696342|2.383591|3.684618|4.399070|4.100067|6.892245|5.628685|8.924997|17.695392|8.904207|5.650291|4.959674|3.479618|3.750692|3.639993|4.514978|3.146783|3.198786|0.049639|0.049649|0.055181|0.063256|0.055259|0.065652|0.057338|0.214693|0.500000| |2.161286|2.106045|2.179376|2.331931|2.408096|2.309252|2.316783|3.439999|3.108208|0.094752|3.051128|2.498741|2.290321|3.569937|4.029621|3.533529|5.666890|4.923367|5.639513|8.892878|17.693847|8.905079|5.637696|3.199378|3.615228|3.345449|3.901723|2.662380|2.765125|0.057041|0.054744|0.057800|0.068818|0.063780|0.065697|0.057124|0.123941|0.214473|0.500000| |2.864477|2.786883|2.837986|2.980487|3.078676|3.012163|2.815669|4.202547|3.848201|0.128505|3.677586|2.965689|2.753912|4.241857|4.667560|4.065064|6.147964|5.627122|4.958612|5.647621|8.910832|17.693332|8.910845|3.582092|3.931934|3.296338|3.757334|2.644286|2.906780|0.075078|0.071917|0.073959|0.084674|0.081552|0.077355|0.067854|0.107651|0.124083|0.214531|0.500000| |3.315450|3.489067|3.800122|3.924596|3.687337|3.397829|3.802536|6.282056|6.300819|0.225931|6.437796|4.700505|4.121756|5.972021|6.966311|6.921946|9.153280|8.930933|5.660880|4.961649|5.645806|8.914839|17.718756|4.834512|4.620044|3.536481|4.122098|3.097522|3.712986|0.082842|0.089276|0.102138|0.097313|0.085882|0.098890|0.089268|0.124615|0.107642|0.124071|0.215329|0.500000| |3.331653|3.220009|3.638348|4.571238|4.910174|3.998973|4.803864|6.849911|6.893474|0.225766|4.819316|3.713089|3.800885|5.596582|5.380068|4.436460|6.214788|5.246372|4.651385|4.435869|4.658292|5.225431|5.626258|8.888419|17.721370|8.912515|7.759203|5.064804|5.678462|0.080919|0.077279|0.091593|0.156825|0.106019|0.151129|0.105761|0.111758|0.105231|0.112235|0.131508|0.146735|0.500000| |2.464875|2.362975|2.601706|3.143241|3.393473|2.906536|3.423677|4.670420|4.068423|0.114053|3.316042|2.773049|2.821497|4.380258|4.247554|3.216001|4.913600|3.637585|3.743374|3.779389|3.685093|3.569147|3.553509|5.651877|8.905430|17.679505|12.730281|5.923658|5.053860|0.062033|0.058383|0.067278|0.111370|0.080854|0.112004|0.082354|0.097754|0.099597|0.095695|0.090966|0.090287|0.215094|0.500000| |2.043472|2.097835|2.420222|2.824768|2.694265|2.266968|3.501247|5.141634|4.070882|0.096673|3.708096|3.371317|3.378617|5.297979|5.289070|3.449760|5.597874|3.273570|3.332050|2.937852|2.615263|2.578990|2.842360|5.654476|5.060863|5.932547|12.695055|17.690560|8.938619|0.051147|0.053135|0.066836|0.082133|0.059925|0.111151|0.091562|0.099027|0.078880|0.065847|0.064464|0.074564|0.109392|0.129943|0.500000| |2.432999|2.606038|3.162731|3.689797|3.241382|2.646667|5.017235|8.765710|6.894559|0.139665|6.462009|5.923055|5.814882|8.239045|8.472630|5.171899|7.941570|4.275443|3.906826|3.186218|2.865481|2.992626|3.577844|8.876827|5.685950|5.060230|7.743811|8.930013|17.742331|0.059605|0.065704|0.090277|0.094514|0.067272|0.148289|0.128683|0.114081|0.080972|0.069651|0.073913|0.097031|0.124071|0.109296|0.215111|0.500000| 1212.984589 -7852.942010 3094.203154 -163.928111 -3709.682378 2495.277393 -1214.404985 2.001171 408AFFFFFFFFFFF9 442F00BBF3AF9D01 43B48FBDA598484B 421139253FFFFFFE 33E0452EDA046BE8 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