Version2.4 2021-05-21T19:34:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 16-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1ccc(cc1)NC(=O)[C@@H]2CC(=O)N=C3C2=C(C[C@@H](C3)c4ccccc4)[O-] C09110127 RHF 6-31G(d) (6D,7F) CCc1ccc(cc1)NC(=O)[C@@H]2CC(=O)N=C3C2=C(C[C@@H](C3)c4ccccc4)[O-] C01[X(C24H23N2O3)] 150 C1 481 CCc1ccc(cc1)NC(=O)[C@@H]1CC(=O)N=C2C1=C([O-])C[C@@H](C2)c1ccccc1 CCc1ccc(cc1)NC(=O)[C@@H]1CC(=O)N=C2C1=C([O-])C[C@@H](C2)c1ccccc1 CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C3C[C@H](CC(=C23)[O-])c4ccccc4)cc1 InChIKey=LGQVWHYJHCADNP-IEBWSBKVSA-M InChI=1S/C24H24N2O3/c1-2-15-8-10-18(11-9-15)25-24(29)19-14-22(28)26-20-12-17(13-21(27)23(19)20)16-6-4-3-5-7-16/h3-11,17,19,27H,2,12-14H2,1H3,(H,25,29)/p-1/t17-,19-/m1/s1 InChI=1/C24H24N2O3/c1-2-15-8-10-18(11-9-15)25-24(29)19-14-22(28)26-20-12-17(13-21(27)23(19)20)16-6-4-3-5-7-16/h3-11,17,19,27H,2,12-14H2,1H3,(H,25,29)/p-1/t17-,19-/m1/s1/fC24H23N2O3/h27h,25H/q-1 CCc1ccc(cc1)NC(=O)[C@@H]2CC(=O)N=C3C2=C(C[C@@H](C3)c4ccccc4)[O-] C01[X(C24H23N2O3)] 150 C01 481 CCc1ccc(cc1)NC(=O)[C@@H]1CC(=O)N=C2C1=C([O-])C[C@@H](C2)c1ccccc1 CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]1C[C](=O)[N][C]2[C]1[C]([O])C[C@@H](C2)[C]1[CH][CH][CH][CH][CH]1 CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@@H]2CC(=O)[N][C]3C[C@H](C[C]([O])[C]23)[C]4[CH][CH][CH][CH][CH]4 InChIKey=PKXNOMONKMQBJZ-IEBWSBKVSA-N InChI=1S/C24H23N2O3/c1-2-15-8-10-18(11-9-15)25-24(29)19-14-22(28)26-20-12-17(13-21(27)23(19)20)16-6-4-3-5-7-16/h3-11,17,19H,2,12-14H2,1H3,(H,25,29)/t17-,19-/m1/s1 InChI=1/C24H23N2O3/c1-2-15-8-10-18(11-9-15)25-24(29)19-14-22(28)26-20-12-17(13-21(27)23(19)20)16-6-4-3-5-7-16/h3-11,17,19H,2,12-14H2,1H3,(H,25,29)/t17-,19-/m1/s1/f/h25H 2580.6762072794 -1255.8190699 1-A 15480.2964 103 378 481 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 8935.2357 20106.9928 26041.8945 0.99989 0.01389 -0.00590 -0.01400 0.99973 -0.01841 0.00565 0.01849 0.99981 1 0.00969 0.00431 0.00333 0.20198 0.08976 0.06930 20.71 35.27 43.49 62.82 66.25 81.10 95.94 102.25 123.69 137.92 185.82 201.78 239.33 282.26 314.45 333.48 349.86 363.58 403.98 405.86 445.79 474.71 520.73 543.99 602.72 618.17 646.72 657.94 665.80 688.29 749.25 764.05 802.72 815.02 845.95 893.18 902.57 943.49 978.98 985.11 999.09 1011.87 1022.49 1060.29 1123.68 1128.74 1155.34 1173.75 1195.15 1222.17 1235.67 1251.00 1270.39 1323.82 1359.46 1364.10 1373.46 1379.70 1382.47 1404.09 1443.36 1466.20 1485.42 1493.94 1549.17 1565.23 1572.60 1577.08 1587.63 1601.61 1601.86 1617.36 1628.85 1652.27 1657.70 1673.82 1704.27 1708.40 1742.19 1745.20 1749.71 1767.31 1812.62 1855.69 1864.08 1875.96 1879.76 1884.51 1890.97 1913.04 1914.07 1971.74 1991.50 2011.85 2018.65 2032.48 2041.95 2053.66 2112.91 2122.14 2129.98 2154.31 2165.96 2194.71 2208.81 2238.17 2240.67 2264.26 2280.29 2314.17 2316.55 2330.05 2337.26 2346.21 2351.53 2359.66 2377.90 2404.20 2438.95 2501.41 2563.06 2564.24 2603.41 2604.80 2622.88 2797.87 2817.29 4583.58 4587.10 4590.24 4592.90 4600.22 4617.65 4627.43 4635.47 4677.99 4696.08 4705.53 4723.90 4760.54 4794.75 4798.19 4805.21 4819.24 4836.63 4841.37 4850.17 4861.80 4976.58 5343.72 0.455269 0.478624 0.479568 0.398517 -1255.363800 -1255.340446 -1255.339502 -1255.420553 2.718464D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CCc1ccc(cc1)NC(=O)[C@@H]2CC(=O)N=C3C2=C(C[C@@H](C3)c4ccccc4)[O-] C09110127 RHF 6-31G(d) (6D,10F) C1 387.170868 |X|Y|Z| 101.585324 64.682718 31.253249 58.998114 24 6 7 22 2 |36.858105| |12.421796|36.858105| |7.487971|12.583634|36.858105| |5.627962|7.522179|13.727139|36.858105| |4.135753|4.986723|7.834579|13.748424|36.858105| |3.721454|4.392455|6.747148|7.924603|13.671320|36.858105| |4.152794|5.002067|7.882339|6.945883|7.956506|13.647609|36.858105| |5.644567|7.520144|13.704181|8.039972|6.887668|7.886083|13.799099|36.858105| |2.944412|3.325098|4.518802|5.131328|7.716579|13.658408|8.001466|5.204623|53.358707| |2.573067|2.835142|3.646144|4.300967|6.243661|7.646780|5.159402|3.894630|18.968638|36.858105| |2.587903|2.837432|3.596163|4.487588|6.566829|6.535527|4.450652|3.609521|11.431934|15.847829|73.516695| |2.173399|2.352162|2.891436|3.223757|4.190432|5.048730|4.021671|3.145164|10.754405|12.452660|14.039134|36.858105| |2.112264|2.318035|2.839251|3.093708|3.934221|4.861450|4.047748|3.147033|10.150845|9.044128|10.912981|17.536542|0.500000| 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|2.756932|3.077172|4.049644|4.282366|5.718907|9.316715|7.636526|4.918802|25.832568|9.512455|10.895797|7.861263|0.229099|4.861356|3.954177|5.793805|5.336481|4.742704|7.000325|7.635526|4.965310|4.121056|0.122823|3.847893|3.163653|2.850044|2.376199|2.187476|2.317981|2.749713|17.480702|0.076482|0.079469|0.066450|0.078171|0.081349|0.098009|0.142713|0.235982|0.116833|0.500000| |1.928633|2.088479|2.484769|2.847678|3.573839|3.771836|3.039178|2.556676|6.606490|7.154942|13.097344|8.740397|0.202051|17.637207|8.969168|13.641991|7.753451|5.072900|5.550320|4.094144|3.207801|3.103174|0.086225|3.620434|2.508131|2.232306|1.932504|1.842847|1.987464|2.316805|6.770949|0.055509|0.053229|0.048490|0.056950|0.054513|0.074265|0.112523|0.082329|0.063230|0.123165|0.500000| |1.760865|1.884104|2.213289|2.437211|2.961368|3.274794|2.792708|2.341635|5.786900|5.562631|8.821793|8.937349|0.226466|17.490064|9.055894|11.919154|8.950709|6.179516|6.704925|4.817283|3.766571|3.536141|0.093021|4.304673|2.826680|2.421383|2.090863|2.030443|2.250662|2.677544|7.619344|0.050169|0.049341|0.044521|0.050746|0.049896|0.062945|0.088188|0.078898|0.059262|0.118443|0.301638|0.500000| |1.833289|1.885968|2.179789|2.207853|2.522454|2.993925|2.938955|2.467634|4.886426|3.558645|5.319722|4.366440|0.119805|3.647942|3.523227|5.161042|5.729978|5.771114|6.307452|8.959403|17.497296|8.799300|0.174371|6.848571|6.799161|4.701020|3.778048|3.738920|4.574564|6.576045|11.938398|0.051175|0.053994|0.046298|0.048667|0.051055|0.055419|0.068162|0.091543|0.065924|0.116151|0.084718|0.103929|0.500000| |2.129299|2.174016|2.539166|2.510866|2.843984|3.478939|3.579512|2.967080|5.487091|3.699289|5.483623|4.116784|0.112193|3.272321|3.144199|4.681958|4.988691|4.888710|5.672425|8.994385|17.577071|8.754776|0.214614|5.523220|6.789049|5.327581|4.089849|3.749009|4.168879|5.498001|13.735798|0.059026|0.063983|0.053179|0.055012|0.058927|0.061892|0.074483|0.115583|0.080049|0.133863|0.078497|0.088646|0.303147|0.500000| |1.834371|1.835587|2.103157|2.236465|2.572388|2.815388|2.569658|2.234310|4.447760|3.636125|6.027822|4.157481|0.097976|4.024364|4.991156|7.398008|10.588950|9.007154|5.705400|4.909883|5.528045|8.766437|0.215214|17.603310|6.784820|5.354999|4.099912|3.744555|4.149164|5.458783|6.636910|0.053204|0.053128|0.046292|0.048187|0.048131|0.057944|0.073290|0.073255|0.057885|0.092973|0.093258|0.105431|0.139502|0.123001|0.500000| |1.701315|1.728764|1.979794|2.077510|2.389244|2.679470|2.486556|2.139717|4.342485|3.502608|5.576303|4.359770|0.107778|4.200356|4.773750|6.895425|9.311560|9.014487|6.266041|5.701517|6.822742|8.817431|0.174504|17.498963|6.851356|4.739356|3.804593|3.760529|4.595166|6.602635|7.479514|0.048583|0.049298|0.043147|0.045386|0.045962|0.053462|0.067353|0.072778|0.056020|0.094507|0.094574|0.118750|0.200203|0.139317|0.304065|0.500000| |2.098377|2.011496|2.251656|2.261999|2.456807|2.715259|2.706678|2.449083|3.913150|2.814091|4.630791|2.873079|0.073027|2.551240|2.742320|4.324780|4.526209|3.903019|3.611947|3.915741|4.990423|7.025585|0.232211|5.016121|8.928626|17.702369|8.934504|5.650452|4.969799|5.668035|5.978240|0.060220|0.063364|0.052932|0.051324|0.053213|0.057945|0.066075|0.078683|0.065824|0.083657|0.063387|0.066996|0.117532|0.142343|0.143759|0.118456|0.500000| |1.735528|1.652355|1.788746|1.775276|1.876979|2.028107|2.052816|1.919503|2.874989|2.075066|3.476527|2.136681|0.055859|1.968955|2.101299|3.422113|3.343492|2.732770|2.547697|2.736173|3.371283|4.086381|0.115299|3.379880|5.619518|8.920182|17.699008|8.915020|5.655961|4.965189|4.383326|0.049345|0.052142|0.044858|0.042599|0.044345|0.046297|0.050702|0.059612|0.052739|0.061271|0.049857|0.053014|0.088013|0.097362|0.097733|0.088590|0.216196|0.500000| |1.454278|1.411579|1.524423|1.517169|1.612069|1.747037|1.761496|1.638045|2.520453|1.840398|3.069470|1.955443|0.052007|1.838115|1.947361|3.187062|3.073444|2.489302|2.315950|2.488845|3.087607|3.525857|0.091112|3.089194|4.906140|5.637213|8.901621|17.703291|8.891710|5.636709|4.008954|0.040997|0.043156|0.037901|0.036740|0.038258|0.039697|0.043860|0.051625|0.045149|0.054235|0.046432|0.050795|0.086904|0.087136|0.087045|0.087339|0.124165|0.214341|0.500000| |1.405392|1.392578|1.524615|1.530302|1.655265|1.818759|1.813054|1.650850|2.702206|2.000058|3.285312|2.213954|0.059426|2.096611|2.206523|3.560127|3.519693|2.898343|2.675594|2.893824|3.705667|4.070944|0.096428|3.699282|5.620268|4.969488|5.658309|8.907018|17.698459|8.934599|4.573929|0.039494|0.041365|0.036468|0.036386|0.037822|0.039837|0.045304|0.053724|0.045178|0.058988|0.052075|0.059384|0.113462|0.099807|0.099245|0.113768|0.107784|0.124160|0.214326|0.500000| |1.577829|1.587309|1.780958|1.809066|2.011233|2.263305|2.215295|1.951457|3.503121|2.631189|4.200256|3.063666|0.081441|2.843945|2.984165|4.607287|4.983867|4.424268|3.996325|4.412119|6.296648|6.917400|0.139895|6.261428|8.894069|5.665094|4.966542|5.651827|8.964106|17.715077|6.476608|0.044433|0.046325|0.040415|0.041366|0.042868|0.046527|0.055230|0.066367|0.052586|0.077992|0.068042|0.081335|0.216748|0.149883|0.148287|0.216109|0.124277|0.107730|0.124278|0.217022|0.500000| 1254.487641 -8120.594235 3200.990855 -171.379777 -3836.495516 2580.676393 -1255.819123 2.001061 3C6D0DBA1AFFFFD7 4434FF659886586B 43BA38B0D27351B1 4213C3C5FBFFFFFD B7DC4FBDE1FC4D01 43C4A24053250B71