Version2.4 2021-05-20T07:10:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)n2cc(c3c2[C@@H](CC(=O)N3)c4ccc(cc4)O)C(=O)[O-] C40310168 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)n2cc(c3c2[C@@H](CC(=O)N3)c4ccc(cc4)O)C(=O)[O-] C01[X(C21H17N2O5)] 129 C1 454 COc1ccc(cc1)n1cc(c2c1[C@@H](CC(=O)N2)c1ccc(cc1)O)C(=O)[O-] COc1ccc(cc1)n1cc(c2c1[C@@H](CC(=O)N2)c1ccc(cc1)O)C(=O)[O-] COc1ccc(cc1)n2cc(C([O-])=O)c3NC(=O)C[C@@H](c4ccc(O)cc4)c23 InChIKey=RPALEDHIXHHUIN-INIZCTEOSA-M InChI=1S/C21H18N2O5/c1-28-15-8-4-13(5-9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-2-6-14(24)7-3-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)(H,26,27)/p-1/t16-/m0/s1 InChI=1/C21H18N2O5/c1-28-15-8-4-13(5-9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-2-6-14(24)7-3-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)(H,26,27)/p-1/t16-/m0/s1/fC21H17N2O5/h22H/q-1 COc1ccc(cc1)n2cc(c3c2[C@@H](CC(=O)N3)c4ccc(cc4)O)C(=O)[O-] C01[X(C21H17N2O5)] 129 C01 454 COc1ccc(cc1)n1cc(c2c1[C@@H](CC(=O)N2)c1ccc(cc1)O)C(=O)[O-] CO[C]1[CH][CH][C]([CH][CH]1)N1C=[C]([C]2[C]1[C@@H](C[C]([NH]2)=O)[C]1[CH][CH][C]([CH][CH]1)O)[C]([O])=O CO[C]1[CH][CH][C]([CH][CH]1)N2C=C([C]3NC(=O)C[C@@H]([C]4[CH][CH][C](O)[CH][CH]4)[C]23)C([O])=O InChIKey=ODPYHIKZMOEXFF-INIZCTEOSA-N InChI=1S/C21H17N2O5/c1-28-15-8-4-13(5-9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-2-6-14(24)7-3-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)/t16-/m0/s1 InChI=1/C21H17N2O5/c1-28-15-8-4-13(5-9-15)23-11-17(21(26)27)19-20(23)16(10-18(25)22-19)12-2-6-14(24)7-3-12/h2-9,11,16,24H,10H2,1H3,(H,22,25)/t16-/m0/s1/f/h22H 2524.7892749113 -1288.387389 1-A 11433.0808 99 355 454 |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|A|A| -20.52764 -20.52050 -20.40652 -20.30722 -20.30334 -15.50430 -15.46288 -11.23456 -11.22981 -11.22743 -11.22038 -11.19256 -11.16537 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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 1.00783 1.00783 9455.1565 13213.8340 18622.4816 0.99951 0.02995 -0.00854 -0.03002 0.99952 -0.00782 0.00830 0.00808 0.99993 1 0.00916 0.00655 0.00465 0.19087 0.13658 0.09691 24.67 36.81 47.57 52.41 67.42 73.62 116.04 118.04 147.01 187.03 205.80 217.81 250.26 313.64 349.89 364.06 378.67 399.46 438.47 440.83 486.07 538.54 557.37 592.41 624.26 640.64 665.40 668.32 681.15 724.34 734.83 778.27 823.51 836.09 877.56 905.37 944.53 967.17 987.69 1012.29 1013.67 1037.17 1083.59 1157.17 1158.70 1165.41 1185.17 1201.60 1247.09 1250.89 1256.97 1309.19 1324.07 1327.78 1349.60 1364.76 1374.42 1399.38 1448.87 1533.34 1538.27 1545.26 1569.13 1573.01 1581.57 1598.82 1600.45 1638.95 1713.59 1714.77 1722.01 1754.71 1777.85 1819.70 1857.91 1861.08 1863.20 1869.08 1870.63 1900.59 1918.30 1935.19 1959.80 1993.96 2009.23 2045.45 2056.63 2069.90 2092.32 2113.15 2136.81 2172.97 2181.44 2195.34 2254.91 2277.95 2309.65 2316.75 2347.64 2374.81 2375.21 2392.97 2436.23 2447.24 2463.35 2557.42 2582.63 2621.50 2622.79 2629.20 2736.80 2797.15 4596.69 4604.47 4623.99 4689.03 4740.11 4767.01 4800.28 4811.46 4862.67 4865.03 4866.10 4884.51 4888.33 4894.33 4979.38 5418.02 5926.63 0.372856 0.395132 0.396077 0.317885 -1288.014533 -1287.992257 -1287.991312 -1288.069504 2.622573D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE COc1ccc(cc1)n2cc(c3c2[C@@H](CC(=O)N3)c4ccc(cc4)O)C(=O)[O-] C40310168 RHF 6-31G(d) (6D,10F) C1 377.113747 |X|Y|Z| 63.682460 78.287648 35.331547 56.056405 21 6 7 19 2 |36.858105| |13.658347|73.516695| |8.022986|24.981695|36.858105| |5.263317|14.539718|13.691141|36.858105| |3.990243|9.399300|7.930595|13.832028|36.858105| |3.784404|8.166386|6.817685|7.906881|13.668672|36.858105| |4.518212|9.222248|7.938298|6.909400|7.988391|13.783607|36.858105| |6.737974|13.960648|13.767364|7.950662|6.884951|7.885237|13.699190|36.858105| |2.966929|6.095814|4.532002|5.156485|7.839429|13.517126|7.827381|5.133809|53.358707| |2.588402|5.273158|3.729963|4.306407|6.109154|7.719541|5.392350|4.015277|18.878254|36.858105| |2.223321|4.407933|3.002253|3.342157|4.368370|5.299591|4.197988|3.254340|11.566083|14.042382|36.858105| |2.247334|4.398729|3.001825|3.249017|4.176631|5.328391|4.412981|3.349995|11.756391|8.629924|13.360442|36.858105| |2.628790|5.202754|3.684476|3.962918|5.284920|7.600305|6.061965|4.253518|18.645770|8.532355|8.388459|14.106133|36.858105| |2.635765|5.105448|3.534616|3.643332|4.487899|5.944293|5.498276|4.126943|9.929345|5.156090|5.146372|7.620024|12.714425|36.858105| |2.961813|5.646676|3.950035|3.863381|4.565157|6.214672|6.582281|4.882574|8.926018|4.583628|4.331323|5.732083|8.875500|17.545810|0.500000| |2.230420|4.200238|2.789972|2.825337|3.324817|4.142585|4.027184|3.220667|6.844659|4.152869|4.575163|6.917558|7.818603|12.280662|0.248320|36.858105| |1.952705|3.697973|2.423439|2.513868|2.977567|3.570494|3.321852|2.709778|6.165058|4.159655|5.095436|7.950805|6.679854|7.223650|0.151655|12.447993|36.858105| |1.754243|3.289187|2.112909|2.178300|2.515435|2.916960|2.762578|2.332453|4.796615|3.330241|3.993733|5.418989|4.699790|5.155036|0.117920|8.005862|15.809812|73.516695| |1.976269|3.795498|2.512959|2.666268|3.250666|3.916494|3.473555|2.781788|7.308632|5.344813|7.552013|13.665856|7.889479|6.510657|0.137331|7.828359|14.166741|15.040887|53.358707| |2.558278|5.033296|3.408468|3.634845|4.389180|5.108300|4.526578|3.715703|7.751003|4.323843|4.244647|5.574493|7.499034|12.451514|0.250525|7.445404|5.611632|7.972043|6.942563|36.858105| |2.643951|5.115581|3.360616|3.457821|3.876951|4.284890|4.097340|3.620344|5.858457|3.392225|3.267615|4.002057|5.061502|7.524103|0.204690|5.611927|4.261430|6.559764|5.159068|13.691589|36.858105| |2.437880|4.727015|2.994920|3.134880|3.402479|3.512948|3.315254|3.073181|4.741894|2.897097|2.800699|3.274154|3.872477|4.987005|0.133723|4.135210|3.469467|5.599965|4.302177|7.849532|13.774623|36.858105| |2.214450|4.356667|2.749067|2.988356|3.304586|3.303342|2.986302|2.750530|4.594525|2.911305|2.849832|3.263298|3.696224|4.398618|0.111464|3.733478|3.373804|5.500921|4.316945|6.799525|7.970189|13.755891|36.858105| |2.162904|4.306109|2.775222|3.102828|3.608243|3.638736|3.138086|2.789966|5.352357|3.437355|3.428481|3.960469|4.384439|4.968199|0.117278|4.145624|3.931982|6.251321|5.205653|7.879765|6.929047|7.958342|13.764954|36.858105| |2.305180|4.597209|3.060606|3.415111|4.186698|4.516614|3.778090|3.182859|7.132317|4.357292|4.402516|5.489698|6.384627|7.445085|0.156927|5.630136|5.205599|7.664461|6.965020|13.721803|8.018255|6.887962|7.934683|13.744674|36.858105| |2.027442|3.958876|2.426300|2.625897|2.811560|2.740750|2.514615|2.382281|3.756980|2.458263|2.408995|2.672733|2.937213|3.348632|0.087165|2.969921|2.762700|4.637028|3.572061|4.579205|5.266923|8.101378|14.017488|7.925788|5.205981|73.516695| |1.918739|3.758426|2.474411|2.731509|3.374421|3.794633|3.188153|2.622778|6.959897|7.347538|12.520970|7.235256|5.093291|3.738173|0.090401|3.592101|4.221255|6.374137|8.175851|3.275273|2.648362|2.355397|2.436690|2.896609|3.492205|3.776012|36.858105| |1.896281|3.730771|2.433422|2.709795|3.298150|3.561901|3.001445|2.530255|6.122648|6.560449|8.154856|5.182116|4.147104|3.156399|0.078868|2.973643|3.334163|5.179246|5.923469|2.837571|2.362706|2.136122|2.213756|2.588685|3.018692|3.488463|15.525521|73.516695| |1.751218|3.386111|2.198372|2.386491|2.874081|3.223548|2.802800|2.340225|5.720232|5.274178|8.209523|6.628716|4.553911|3.573320|0.085549|3.664093|4.638463|7.256268|9.193774|3.156264|2.567008|2.296504|2.384251|2.832101|3.383478|3.711734|15.351783|15.135535|73.516695| |17.547110|16.448248|7.040662|4.766500|3.795272|3.733823|4.584591|6.740509|4.029455|2.615441|2.246068|2.252872|2.613217|2.578542|0.080535|2.209909|1.943620|3.102414|2.691041|2.437435|2.473501|2.253656|2.057915|2.035947|2.195663|3.338373|1.945915|3.433611|3.148811|0.500000| |17.546763|16.449166|7.047503|4.768368|3.800835|3.738040|4.584907|6.751727|4.030976|2.535341|2.206767|2.278533|2.694031|2.786557|0.088795|2.357140|2.028217|3.243258|2.751593|2.713191|2.874820|2.633072|2.337117|2.247178|2.394717|3.786865|1.893490|3.285852|3.100491|0.299178|0.500000| |17.629440|17.012838|5.876162|4.411575|3.411634|3.176257|3.618326|4.906440|3.504091|2.294754|1.996618|2.007675|2.306351|2.314941|0.071062|1.991486|1.766496|2.849622|2.431605|2.281333|2.371069|2.235177|2.052285|1.993126|2.089585|3.397457|1.750970|3.094324|2.856256|0.299991|0.299979|0.500000| |4.873452|13.464110|8.956565|17.732896|8.907645|5.623413|4.972198|5.666670|5.678378|3.696800|2.961410|2.847557|3.343234|3.110863|0.089864|2.487284|2.257073|3.530419|3.254260|3.199000|3.093648|2.918028|2.845420|2.930422|3.108203|4.567101|2.501893|4.474603|3.914023|0.119932|0.119988|0.121109|0.500000| |3.332418|7.595826|5.642018|8.942155|17.733053|8.931646|5.676412|4.959573|9.826010|6.383947|4.589899|4.216835|5.033552|4.180495|0.112077|3.175251|2.951957|4.458337|4.478503|4.266641|3.685080|3.340497|3.397897|3.844809|4.391026|5.177017|3.605582|6.343827|5.395987|0.088139|0.088331|0.082064|0.214222|0.500000| |3.913363|7.438468|5.652738|4.972454|5.670896|8.965585|17.731887|8.920327|9.771711|5.130138|4.254658|4.666454|6.383243|5.936233|0.208731|4.531224|3.625670|5.314824|5.073472|4.459186|4.005909|3.176585|2.833794|2.977290|3.629022|4.240321|3.233483|5.308223|5.137779|0.113308|0.113011|0.089005|0.107878|0.124694|0.500000| |7.457982|12.453227|8.872522|5.637137|4.961542|5.643906|8.953759|17.755129|5.686379|3.399159|2.870341|2.987340|3.685563|3.699759|0.123602|3.024721|2.534450|3.935306|3.478775|3.308417|3.311617|2.832088|2.506571|2.503035|2.818908|3.908949|2.368941|4.060535|3.818175|0.224623|0.224459|0.145855|0.124196|0.107693|0.216997|0.500000| |2.633835|5.432885|3.808957|4.508693|6.260043|6.945924|5.000228|3.944054|12.163620|17.814536|8.702861|5.846653|5.869464|4.084374|0.105449|3.382108|3.376174|5.000255|5.652290|3.598681|2.962617|2.601564|2.627486|3.040227|3.659565|4.036728|6.369211|11.899941|8.120253|0.074422|0.070184|0.065233|0.109453|0.187360|0.127477|0.092457|0.500000| |2.128603|3.968381|2.583561|2.594589|2.966599|3.545826|3.511181|2.938480|5.516920|3.413598|3.679201|5.068296|5.628154|8.698515|0.204862|17.614921|8.998784|13.555816|7.901410|7.095855|6.061540|4.502262|3.943289|4.186215|5.345585|5.585471|3.030225|4.569925|5.552322|0.058103|0.063127|0.053227|0.064342|0.078978|0.107433|0.077869|0.079924|0.500000| |2.253602|4.175383|2.763949|2.730582|3.159484|4.002836|4.103265|3.274111|6.447596|3.977370|4.331209|6.162257|6.829637|8.846903|0.228412|17.500939|9.110465|11.984832|9.081951|5.526937|4.576895|3.490184|3.131835|3.384914|4.345655|4.575051|3.458905|5.153201|6.239796|0.062927|0.066241|0.055663|0.066446|0.082294|0.135540|0.087348|0.091396|0.302488|0.500000| |1.816139|3.480569|2.273522|2.422391|2.914403|3.395086|3.018335|2.477670|6.126317|4.825833|7.076177|9.346864|5.819324|4.860994|0.109098|5.642121|9.226721|13.221942|25.838428|4.111996|3.206201|2.776502|2.840552|3.411401|4.307648|4.288894|6.764332|8.384618|16.006908|0.050613|0.051250|0.045981|0.061219|0.083229|0.088874|0.063602|0.108522|0.127566|0.141925|0.500000| |2.810373|5.298364|3.455952|3.388857|3.677200|4.161260|4.277686|3.854765|5.492348|3.170218|3.031610|3.684383|4.683146|7.020835|0.225335|5.499914|3.982421|6.195950|4.756539|8.917090|17.685480|8.979103|5.670925|4.978623|5.676641|7.574629|2.472100|3.948027|4.258119|0.073123|0.086949|0.069417|0.083338|0.093939|0.119393|0.100881|0.077674|0.168625|0.132477|0.082420|0.500000| |2.412093|4.596360|2.832217|2.895766|3.027802|3.088033|3.007301|2.885581|4.072936|2.528775|2.436672|2.793649|3.252234|4.071187|0.114093|3.523684|2.979982|4.917992|3.694985|5.598015|8.869857|17.725252|8.953038|5.663516|4.960443|13.226018|2.085735|3.402062|3.622592|0.061471|0.073220|0.062072|0.075866|0.081721|0.080311|0.075406|0.064148|0.107706|0.085697|0.067227|0.215276|0.500000| |1.989335|3.964109|2.522046|2.851498|3.296793|3.245530|2.782502|2.499248|4.812422|3.247448|3.283012|3.641818|3.827042|4.058641|0.096937|3.540379|3.543289|5.767707|4.841807|5.622716|4.977697|5.648654|8.907321|17.674769|8.917538|12.724948|2.874423|4.613787|5.026573|0.052225|0.056763|0.051414|0.076358|0.100453|0.073265|0.062487|0.081215|0.098179|0.082279|0.091286|0.107902|0.124360|0.500000| |2.195925|4.389591|2.932286|3.318904|4.189949|4.561765|3.688056|3.050309|7.849161|5.107948|5.450858|6.826897|7.114230|6.888554|0.141684|5.515574|5.703719|8.166860|8.467664|8.920905|5.676157|4.961366|5.658322|8.961035|17.735034|7.484465|4.249887|6.336998|7.304911|0.058814|0.062489|0.055377|0.084046|0.126251|0.099048|0.074789|0.115645|0.136802|0.120055|0.146140|0.124405|0.107679|0.216750|0.500000| |1.908212|3.741601|2.290920|2.512019|2.711607|2.619291|2.370578|2.235776|3.640714|2.433877|2.403941|2.629683|2.825701|3.121227|0.080093|2.799790|2.683950|4.530892|3.528602|4.151941|4.441158|6.056239|10.017362|7.814876|4.995701|35.775869|2.149278|3.541774|3.766863|0.049365|0.055093|0.050156|0.068894|0.079574|0.062418|0.057151|0.062757|0.081134|0.067536|0.067087|0.101221|0.151772|0.231470|0.117305|0.500000| 1286.757356 -8090.023941 3160.274122 -170.184409 -3813.176871 2524.789457 -1288.387414 2.001267 408AFFFFFFFFFFF8 443AFC0D55CDF504 43C1887B05122A3E 41C4A39380000000 B7C5C72F9A248A00 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