Version2.0 2020-04-08T01:00:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Feb-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCOc1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)[N+](=O)[O-])C#N)N C40527368 RHF 6-31G(d) (6D,7F) CCCCOc1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)[N+](=O)[O-])C#N)N C01[X(C27H23N3O6)] 171 C1 586 CCCCOc1ccc(cc1)C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c1cccc(c1)[N+](=O)[O-])C#N)N CCCCOc1ccc(cc1)C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c1cccc(c1)[N+](=O)[O-])C#N)N CCCCOc1ccc(cc1)C(=O)Oc2ccc3[C@@H](c4cccc(c4)[N+]([O-])=O)C(=C(N)Oc3c2)C#N InChIKey=ULSWMFPZQJKCJB-RUZDIDTESA-N InChI=1S/C27H23N3O6/c1-2-3-13-34-20-9-7-17(8-10-20)27(31)35-21-11-12-22-24(15-21)36-26(29)23(16-28)25(22)18-5-4-6-19(14-18)30(32)33/h4-12,14-15,25H,2-3,13,29H2,1H3/t25-/m1/s1 InChI=1/C27H23N3O6/c1-2-3-13-34-20-9-7-17(8-10-20)27(31)35-21-11-12-22-24(15-21)36-26(29)23(16-28)25(22)18-5-4-6-19(14-18)30(32)33/h4-12,14-15,25H,2-3,13,29H2,1H3/t25-/m1/s1 CCCCOc1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)[N+](=O)[O-])C#N)N C01[X(C27H23N3O6)] 171 C01 586 CCCCOc1ccc(cc1)C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c1cccc(c1)[N+](=O)[O-])C#N)N CCCCOc1ccc(cc1)C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c1cccc(c1)N(O)O)C#N)N CCCCOc1ccc(cc1)C(=O)Oc2ccc3[C@@H](c4cccc(c4)N(O)O)C(=C(N)Oc3c2)C#N InChIKey=MOKVXJOABMQFMY-RUZDIDTESA-N InChI=1S/C27H25N3O6/c1-2-3-13-34-20-9-7-17(8-10-20)27(31)35-21-11-12-22-24(15-21)36-26(29)23(16-28)25(22)18-5-4-6-19(14-18)30(32)33/h4-12,14-15,25,32-33H,2-3,13,29H2,1H3/t25-/m1/s1 InChI=1/C27H25N3O6/c1-2-3-13-34-20-9-7-17(8-10-20)27(31)35-21-11-12-22-24(15-21)36-26(29)23(16-28)25(22)18-5-4-6-19(14-18)30(32)33/h4-12,14-15,25,32-33H,2-3,13,29H2,1H3/t25-/m1/s1 3383.7297254180 -1648.2600397 1-A 36463.5186 127 459 586 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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 8 6 6 6 6 6 6 6 8 8 6 6 6 6 6 6 8 6 6 6 1 6 6 6 6 6 6 7 8 8 6 7 7 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 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 12.00000 14.00307 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 8232.0571 60680.7469 64431.7933 0.99997 -0.00633 0.00463 0.00638 0.99992 -0.01130 -0.00456 0.01133 0.99993 1 0.01052 0.00143 0.00134 0.21923 0.02974 0.02801 5.18 16.25 24.83 29.79 41.74 46.53 60.81 75.78 82.21 93.38 109.36 126.89 150.64 166.17 176.93 196.39 223.82 233.64 237.36 263.23 277.38 328.75 335.02 360.16 381.91 390.12 426.32 453.47 468.42 489.69 490.37 559.50 568.77 583.08 608.08 635.44 666.19 670.81 689.00 725.75 730.22 746.52 757.77 767.06 793.28 822.08 842.03 856.43 875.64 939.96 959.29 985.29 997.84 1001.08 1024.96 1060.82 1082.23 1085.67 1112.05 1133.29 1147.71 1151.91 1211.26 1225.43 1232.13 1263.72 1276.91 1285.11 1306.74 1324.34 1329.15 1334.06 1351.59 1380.80 1385.69 1419.43 1459.30 1464.76 1498.74 1519.13 1519.32 1552.90 1569.37 1572.45 1578.58 1586.47 1592.06 1611.41 1623.98 1647.76 1678.09 1682.44 1716.85 1726.17 1748.07 1751.66 1760.96 1788.41 1795.01 1803.70 1833.11 1863.90 1870.04 1878.50 1892.40 1901.71 1916.08 1916.78 1945.59 1976.57 2004.53 2024.89 2048.05 2058.27 2064.72 2075.82 2084.53 2087.20 2087.90 2094.75 2129.29 2205.12 2253.19 2256.67 2274.36 2289.38 2293.50 2311.62 2354.81 2361.98 2364.59 2365.54 2382.18 2388.59 2408.65 2421.12 2442.55 2542.24 2549.90 2565.28 2591.91 2601.17 2602.17 2634.46 2662.60 2687.96 2884.35 3695.13 4586.83 4605.84 4611.65 4618.94 4622.43 4626.35 4658.07 4690.08 4702.55 4706.03 4854.37 4857.65 4881.96 4883.73 4896.56 4901.19 4908.48 4910.28 4920.23 4929.18 4950.38 5493.67 5662.31 0.493295 0.523586 0.524530 0.423858 -1647.766744 -1647.736454 -1647.735510 -1647.836182 3.376555D-04 MUNgauss RevisionA2.0 retrievium 08-Apr-2020 DUDE CCCCOc1ccc(cc1)C(=O)Oc2ccc3c(c2)OC(=C([C@@H]3c4cccc(c4)[N+](=O)[O-])C#N)N C40527368 RHF 6-31G(d) (6D,10F) C1 485.158686 |X|Y|Z| 57.457669 37.499196 178.201774 72.682077 24 6 8 22 2 |36.858105| |12.466322|36.858105| |7.489239|12.453005|36.858105| |4.889035|7.522184|12.550618|36.858105| |3.881685|5.091941|8.058010|13.514606|73.516695| |3.085132|3.884202|5.230115|7.972897|25.309303|36.858105| |2.649326|3.145096|4.090575|5.241820|14.621140|13.631862|36.858105| |2.244086|2.615632|3.203967|3.980936|9.455146|7.940285|13.884530|36.858105| |2.136530|2.516406|2.973623|3.777778|8.220529|6.841543|7.916832|13.633333|36.858105| 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|17.542844|8.777536|6.789215|4.518068|6.685822|2.996604|2.620598|2.217387|2.090893|2.268237|2.711436|1.800182|2.988838|3.044011|1.524599|1.445867|1.309836|1.248169|1.301364|1.435371|2.195418|1.137390|1.095366|1.135519|0.030800|1.101319|1.112203|1.072737|1.027360|1.019483|1.052580|1.321789|1.675076|1.709883|1.012409|1.299605|1.489515|0.500000| |17.542650|8.777430|6.789175|4.518019|6.685813|2.996314|2.620114|2.216941|2.090569|2.268026|2.711304|1.799841|2.987798|3.044094|1.524526|1.428990|1.297395|1.248118|1.313628|1.452184|2.234160|1.155262|1.104508|1.135513|0.030733|1.095229|1.107282|1.063294|1.013509|1.004981|1.041273|1.298092|1.641978|1.678542|1.020985|1.310782|1.522755|0.301667|0.500000| |17.556077|8.780797|5.462843|4.056906|5.807547|2.702857|2.340435|2.025432|1.956373|2.153711|2.550996|1.701713|2.810290|2.925084|1.472675|1.389107|1.265338|1.215698|1.273691|1.401377|2.164921|1.122411|1.076611|1.109462|0.029945|1.079533|1.097983|1.061712|1.012661|0.998896|1.028277|1.291521|1.640940|1.663593|0.996620|1.280736|1.478040|0.301675|0.301671|0.500000| |8.866100|17.510419|8.845205|6.902805|8.375832|3.751046|3.024130|2.556275|2.500518|2.866692|3.593716|2.107227|3.401836|3.624546|1.782774|1.672973|1.497266|1.422019|1.492123|1.667129|2.501166|1.282203|1.229296|1.279464|0.034387|1.245151|1.269197|1.223496|1.161761|1.144259|1.180508|1.470817|1.863095|1.890118|1.125711|1.435783|1.670525|0.210886|0.173035|0.213075|0.500000| |8.866015|17.510120|8.845099|6.902685|8.375818|3.750488|3.023391|2.555597|2.499973|2.866280|3.593429|2.106687|3.400316|3.624695|1.782663|1.647160|1.478893|1.421947|1.510565|1.693452|2.558503|1.307791|1.242173|1.279458|0.034296|1.236433|1.261952|1.209639|1.141981|1.124006|1.164732|1.438592|1.818174|1.848325|1.137456|1.450794|1.717488|0.173036|0.210881|0.213073|0.303769|0.500000| |6.847431|8.821985|17.540007|8.945869|13.136114|4.935468|4.057427|3.167622|2.885197|3.157956|4.047904|2.360746|3.862209|3.888197|1.890379|1.744451|1.552302|1.482326|1.573711|1.777036|2.646317|1.349082|1.282978|1.325886|0.035857|1.264412|1.271705|1.207413|1.145037|1.140644|1.193641|1.463453|1.836839|1.896577|1.172020|1.492448|1.763522|0.168625|0.203104|0.140080|0.173296|0.211064|0.500000| |6.847478|8.822066|17.540261|8.946084|13.136000|4.936712|4.059190|3.168901|2.886029|3.158504|4.048309|2.361502|3.864431|3.888009|1.890510|1.775241|1.573618|1.482407|1.552864|1.746651|2.582937|1.321008|1.268786|1.325892|0.035961|1.273752|1.279130|1.221212|1.165006|1.161856|1.210661|1.497464|1.883257|1.941873|1.159167|1.476100|1.712728|0.203106|0.168626|0.140081|0.211068|0.173295|0.303368|0.500000| |4.526534|6.832989|8.834247|17.544198|16.524618|7.087091|4.782180|3.812478|3.753927|4.606397|6.783436|2.936951|4.574129|4.956226|2.327615|2.148335|1.864309|1.744486|1.843625|2.118625|3.030008|1.525701|1.457322|1.533338|0.041089|1.477507|1.499577|1.427526|1.346596|1.331940|1.388732|1.696703|2.130003|2.183003|1.313750|1.657957|1.960796|0.119590|0.111150|0.108359|0.205752|0.170085|0.174118|0.213082|0.500000| |4.526586|6.833199|8.834314|17.543721|16.524286|7.083213|4.779154|3.810165|3.752041|4.604673|6.781521|2.935460|4.570371|4.956603|2.327362|2.093962|1.828853|1.744350|1.879112|2.174015|3.134707|1.569810|1.479131|1.533325|0.040932|1.462861|1.487552|1.405440|1.315768|1.299992|1.362998|1.647297|2.062982|2.118709|1.332714|1.681426|2.038794|0.111151|0.119589|0.108360|0.170094|0.205757|0.213074|0.174120|0.300789|0.500000| |2.695773|3.115488|4.124051|4.868000|13.525874|8.943210|17.745256|8.909891|5.622717|4.959602|5.646645|4.136738|6.944178|5.921927|2.745376|2.514633|2.144412|1.988032|2.106147|2.454988|3.415157|1.709933|1.633201|1.723276|0.047230|1.596554|1.561839|1.448491|1.376817|1.401603|1.502734|1.790109|2.206134|2.351617|1.463311|1.838185|2.177890|0.075041|0.075024|0.065490|0.081915|0.081893|0.117266|0.117330|0.120416|0.120344|0.500000| |2.046233|2.328792|2.809205|3.325772|7.625391|5.643509|8.959267|17.748763|8.921096|5.659869|4.949663|7.211003|13.417907|8.544189|3.858364|3.474279|2.844560|2.582411|2.745534|3.299004|4.303685|2.114709|2.020435|2.166016|0.059764|1.950616|1.870015|1.696802|1.606992|1.658923|1.818695|2.097849|2.546190|2.775287|1.773428|2.196306|2.631389|0.056557|0.056544|0.051549|0.063083|0.063064|0.078168|0.078203|0.088501|0.088448|0.213914|0.500000| |2.193171|2.646458|2.979776|3.904182|7.474463|5.659515|4.960329|5.647969|8.928514|17.758499|8.961919|6.951977|8.630902|14.035449|5.173010|4.162590|3.260975|2.996881|3.336610|4.334852|5.151028|2.421840|2.258338|2.426904|0.063039|2.274375|2.321794|2.116410|1.924915|1.901087|2.042877|2.327857|2.856481|2.970696|1.931445|2.356904|2.990197|0.058637|0.058633|0.056759|0.074873|0.074864|0.078001|0.078011|0.113696|0.113665|0.107692|0.124351|0.500000| |3.037452|3.991595|4.667401|7.406502|12.502922|8.860863|5.617413|4.951656|5.645201|8.958812|17.773263|4.105489|5.933638|7.134335|3.134635|2.755034|2.316667|2.168550|2.350480|2.817284|3.810056|1.867139|1.757435|1.852962|0.048961|1.766364|1.804258|1.690117|1.566438|1.543550|1.627283|1.932191|2.405383|2.473702|1.553142|1.934769|2.376286|0.079523|0.079525|0.076790|0.113410|0.113418|0.115402|0.115395|0.225837|0.225901|0.123990|0.107545|0.217586|0.500000| |1.509701|1.698627|1.865992|2.164875|4.204230|2.813328|2.986686|3.672471|4.497017|3.963418|3.131296|6.172824|10.813247|12.862451|8.918869|17.753076|8.908512|5.608518|4.981800|5.653016|6.522108|3.163432|3.247852|4.070339|0.109579|3.719166|3.430405|2.984240|2.799946|2.958079|3.384900|3.556735|4.151581|4.649912|2.664358|3.156089|3.558841|0.041620|0.040715|0.039651|0.048180|0.046800|0.049880|0.051563|0.062516|0.059559|0.073498|0.101808|0.117026|0.079009|0.500000| |1.268958|1.402426|1.510825|1.704959|3.241879|2.084323|2.188347|2.561030|2.936493|2.698322|2.269065|3.699071|6.860105|7.506741|5.681464|8.984132|17.720201|8.930594|5.701472|4.967340|7.475281|3.943815|4.554136|6.978497|0.196226|6.380663|4.993052|4.072203|3.911827|4.502713|5.838885|5.113518|5.581320|6.774703|3.641929|4.189977|4.191789|0.034946|0.034406|0.033673|0.039655|0.038876|0.040761|0.041663|0.048793|0.047350|0.055693|0.072393|0.079804|0.059091|0.215446|0.500000| |1.525341|1.724949|1.876442|2.189380|4.177257|2.783455|2.860429|3.424222|4.292164|4.042991|3.187809|5.540391|8.917036|13.032608|8.921918|5.636908|4.970386|5.623200|8.907565|17.758274|13.380466|4.936924|4.047317|4.082429|0.099683|3.378713|3.373654|2.780710|2.413476|2.421664|2.778278|2.830387|3.363483|3.616900|3.134570|3.610867|5.709198|0.040969|0.041888|0.040238|0.047754|0.049217|0.051539|0.049865|0.060689|0.063812|0.069939|0.091948|0.125522|0.082158|0.124173|0.107823|0.500000| |1.173833|1.295049|1.357920|1.522609|2.793387|1.754250|1.761379|1.968264|2.264853|2.248130|1.952152|2.627663|4.528075|5.581908|3.877987|4.032546|4.952793|6.299687|5.701389|4.405960|9.916010|5.819090|6.413917|6.952221|0.140452|8.908125|17.719909|8.963124|5.653572|5.004147|5.665918|4.924172|5.722493|5.727448|5.034554|5.564623|6.230738|0.031872|0.031892|0.031592|0.036597|0.036628|0.036763|0.036732|0.043411|0.043462|0.044902|0.053735|0.069203|0.053025|0.095301|0.126858|0.107466|0.500000| |1.095140|1.200178|1.242207|1.377437|2.491976|1.538055|1.526316|1.667207|1.882860|1.903537|1.700737|2.099450|3.603300|4.319018|2.793820|2.981967|3.434520|3.712321|3.354823|2.926170|5.781899|3.386078|3.731375|4.071230|0.096449|5.622284|8.933252|17.734216|8.931029|5.691031|4.952133|5.669829|7.159038|6.053476|3.462256|4.277253|4.070629|0.029832|0.029598|0.029688|0.034194|0.033845|0.033422|0.033759|0.039639|0.039093|0.039254|0.045310|0.058166|0.046919|0.076093|0.096055|0.074152|0.216396|0.500000| |1.008586|1.095492|1.135283|1.245396|2.263578|1.386331|1.389792|1.512131|1.672411|1.665457|1.505321|1.855690|3.252239|3.689292|2.355146|2.618874|3.042677|3.101243|2.682255|2.373369|4.527450|2.693035|3.098117|3.525570|0.091146|4.917154|5.636059|8.856611|17.790736|8.945576|5.624740|9.793445|14.196216|8.840013|3.047665|3.940333|3.259812|0.027683|0.027245|0.027337|0.031253|0.030631|0.030537|0.031154|0.035880|0.034939|0.036133|0.041576|0.049801|0.041274|0.069413|0.091445|0.059819|0.124080|0.213418|0.500000| |1.046068|1.136567|1.203769|1.325639|2.477260|1.541931|1.599987|1.795880|1.971573|1.865631|1.647097|2.303277|4.257442|4.475959|3.041209|3.616211|4.843439|5.009086|3.731421|3.065349|6.003795|3.728661|4.963495|6.960271|0.229810|8.885951|5.649396|4.955949|5.636791|8.952114|17.776196|9.837091|8.865838|14.292924|4.815780|5.872391|4.157153|0.028809|0.028481|0.028023|0.032065|0.031617|0.032690|0.033186|0.037706|0.036977|0.041720|0.050873|0.054598|0.043837|0.092687|0.162531|0.073625|0.124052|0.107597|0.124454|0.500000| |1.158715|1.268255|1.343360|1.491421|2.777182|1.736093|1.781767|1.993271|2.216797|2.130124|1.875764|2.551472|4.567120|5.027052|3.289527|2.969212|3.236460|4.175665|5.171406|4.277087|14.519631|9.506095|5.886094|4.222119|0.103275|3.440188|3.411495|2.793365|2.424397|2.440917|2.816998|2.848460|3.381760|3.638807|5.064588|5.821049|26.041111|0.031209|0.032089|0.031016|0.034995|0.036240|0.037313|0.035956|0.041132|0.043218|0.046045|0.055560|0.062862|0.050110|0.070700|0.079252|0.124444|0.108867|0.074235|0.059958|0.074858|0.500000| 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