Version2.0 2020-07-30T19:29:14Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CC=C(O1)[C@@H](CNC(=O)C2=c3ccccc3=[NH+]C(=O)C2)N4CCOCC4 C39734325 RHF 6-31G(d) (6D,7F) C[C@H]1CC=C(O1)[C@@H](CNC(=O)C2=c3ccccc3=[NH+]C(=O)C2)N4CCOCC4 C01[X(C21H26N3O4)] 156 C1 472 C[C@H]1CC=C(O1)[C@H](N1CCOCC1)CNC(=O)C1=c2ccccc2=[NH+]C(=O)C1 C[C@H]1CC=C(O1)[C@H](N1CCOCC1)CNC(=O)C1=c2ccccc2=[NH+]C(=O)C1 C[C@H]1CC=C(O1)[C@@H](CNC(=O)C2=C3C=CC=CC3=[NH+]C(=O)C2)N4CCOCC4 InChIKey=XTLATXXPUMJPOK-KBXCAEBGSA-O InChI=1S/C21H25N3O4/c1-14-6-7-19(28-14)18(24-8-10-27-11-9-24)13-22-21(26)16-12-20(25)23-17-5-3-2-4-15(16)17/h2-5,7,14,18H,6,8-13H2,1H3,(H,22,26)/p+1/t14-,18+/m0/s1 InChI=1/C21H25N3O4/c1-14-6-7-19(28-14)18(24-8-10-27-11-9-24)13-22-21(26)16-12-20(25)23-17-5-3-2-4-15(16)17/h2-5,7,14,18H,6,8-13H2,1H3,(H,22,26)/p+1/t14-,18+/m0/s1/fC21H26N3O4/h22-23H/q+1 C[C@H]1CC=C(O1)[C@@H](CNC(=O)C2=c3ccccc3=[NH+]C(=O)C2)N4CCOCC4 C01[X(C21H26N3O4)] 156 C01 472 C[C@H]1CC=C(O1)[C@H](N1CCOCC1)CNC(=O)C1=c2ccccc2=[NH+]C(=O)C1 O=C1C[C]([C]2[C]([CH][CH][CH]=[CH]2)N1)[C]([NH]C[C@H](C1=CC[C@@H](O1)C)N1CCOCC1)=O C[C@H]1CC=C(O1)[C@@H](CNC(=O)[C]2CC(=O)N[C]3[CH][CH]C=C[C]23)N4CCOCC4 InChIKey=KCLNJMBHQMKXLF-KBXCAEBGSA-N InChI=1S/C21H26N3O4/c1-14-6-7-19(28-14)18(24-8-10-27-11-9-24)13-22-21(26)16-12-20(25)23-17-5-3-2-4-15(16)17/h2-5,7,14,18H,6,8-13H2,1H3,(H,22,26)(H,23,25)/t14-,18+/m0/s1 InChI=1/C21H26N3O4/c1-14-6-7-19(28-14)18(24-8-10-27-11-9-24)13-22-21(26)16-12-20(25)23-17-5-3-2-4-15(16)17/h2-5,7,14,18H,6,8-13H2,1H3,(H,22,26)(H,23,25)/t14-,18+/m0/s1/f/h22-23H 2632.9843177479 -1272.93301 1-A 13999.2313 102 370 472 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.70415 -20.67172 -20.65644 -20.63954 -15.79044 -15.72127 -15.65824 -11.52812 -11.51266 -11.50426 -11.48694 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0.8564 0.2611 0.8515 0.8550 0.4799 0.4072 0.4582 0.2304 0.4569 0.3134 298.150 1.00000 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 6 6 1 6 6 6 8 6 1 6 7 6 8 6 6 6 6 6 6 6 7 1 6 8 6 7 6 6 8 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 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 15.99491 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 6486.4736 20655.9619 23269.6490 0.99997 -0.00439 0.00670 0.00442 0.99998 -0.00422 -0.00668 0.00425 0.99997 1 0.01335 0.00419 0.00372 0.27823 0.08737 0.07756 7.59 29.20 38.34 44.09 53.53 79.36 95.20 98.95 109.76 148.99 160.49 185.70 204.68 251.19 297.73 321.09 344.93 365.15 367.58 384.41 416.21 430.15 435.73 500.07 534.30 548.15 578.23 642.91 656.60 683.16 689.86 751.45 756.28 766.39 769.14 792.53 827.29 859.34 950.25 962.76 970.29 991.48 1022.97 1085.00 1109.10 1119.66 1140.88 1167.45 1185.99 1222.70 1255.68 1258.75 1266.77 1295.00 1347.92 1356.96 1381.66 1382.70 1426.08 1442.14 1450.97 1471.78 1486.36 1500.49 1521.85 1539.03 1559.52 1586.87 1615.42 1622.65 1635.73 1672.27 1673.07 1688.92 1701.23 1728.24 1730.73 1747.35 1792.42 1797.39 1806.07 1831.65 1845.55 1849.80 1889.09 1904.51 1918.37 1920.49 1934.44 1947.15 1965.62 1978.71 1986.85 2010.89 2020.37 2042.21 2086.08 2098.00 2101.52 2114.37 2164.62 2174.69 2185.84 2188.97 2204.38 2208.31 2214.01 2227.77 2242.50 2255.13 2257.58 2265.77 2285.85 2325.88 2345.64 2346.24 2357.38 2359.74 2370.18 2376.74 2381.85 2392.92 2401.59 2429.59 2472.99 2536.73 2621.03 2733.14 2800.68 2969.11 4538.28 4562.39 4588.69 4606.30 4612.90 4624.38 4629.07 4656.10 4666.98 4682.70 4690.11 4691.81 4713.14 4723.06 4725.68 4734.43 4744.10 4748.32 4790.63 4878.99 4898.08 4916.15 4922.31 4942.61 5472.34 5491.90 0.488782 0.512981 0.513926 0.429604 -1272.444228 -1272.420028 -1272.419084 -1272.503406 2.828174D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE C[C@H]1CC=C(O1)[C@@H](CNC(=O)C2=c3ccccc3=[NH+]C(=O)C2)N4CCOCC4 C39734325 RHF 6-31G(d) (6D,10F) C1 384.192332 |X|Y|Z| 51.116409 34.871083 100.847378 56.436940 25 6 7 8 20 3 2 |36.858105| |12.579066|36.858105| |8.887089|17.581789|0.500000| |7.360594|12.323695|0.243788|36.858105| |5.293903|8.058984|0.178097|12.635602|36.858105| |5.519493|8.400697|0.185067|8.269987|14.459194|36.858105| |7.921003|13.238031|0.260795|8.016959|8.478814|14.044318|73.516695| |4.026025|5.186948|0.127267|5.027120|7.449581|12.642370|13.938676|36.858105| |3.500857|4.371803|0.107874|4.639413|7.136645|9.099950|10.292510|17.579019|0.500000| |3.918211|4.508040|0.108936|4.117876|5.241014|7.646605|11.862614|12.413537|0.249185|36.858105| |3.029136|3.388355|0.085926|3.177456|3.916256|5.064251|8.034523|7.839677|0.196626|13.047381|53.358707| |2.681748|2.868598|0.072924|2.707354|3.195027|3.884229|6.437384|5.186839|0.138766|7.775899|19.564906|36.858105| |2.715511|2.806039|0.070384|2.645843|3.038590|3.611411|6.156291|4.451555|0.119483|6.652361|11.459674|15.903741|73.516695| |2.231016|2.382109|0.062083|2.271516|2.637160|3.088071|5.144455|3.973270|0.109467|5.007711|10.744832|12.507390|14.562805|36.858105| |1.990910|2.116428|0.055211|2.066254|2.389783|2.702187|4.443725|3.367735|0.096919|3.984933|7.552454|7.563986|11.138842|14.026893|36.858105| |1.992599|2.111804|0.054449|2.108460|2.452315|2.711039|4.379670|3.319172|0.099244|3.871076|6.794229|6.464328|10.748547|7.726758|13.141909|36.858105| |1.768925|1.865415|0.048421|1.884017|2.162607|2.330370|3.778759|2.758836|0.082997|3.076036|5.065290|4.439459|7.656874|5.179070|7.840269|14.172095|36.858105| |1.597075|1.681730|0.044184|1.686895|1.913352|2.057936|3.379239|2.411981|0.071364|2.642373|4.337071|3.712024|6.284687|4.603267|6.850380|7.974432|13.359731|36.858105| |1.587115|1.673817|0.044310|1.656616|1.872800|2.039586|3.383478|2.409060|0.069941|2.650520|4.453524|3.826803|6.281390|5.166595|7.744811|6.743027|7.760871|13.935964|36.858105| |1.747307|1.850063|0.048934|1.806461|2.055602|2.287283|3.808035|2.766843|0.079087|3.126509|5.542000|4.962475|7.737847|7.884486|13.161114|7.658167|6.737529|7.980536|13.606382|36.858105| |1.699458|1.797735|0.048068|1.732440|1.951455|2.184429|3.695872|2.622235|0.073211|2.937928|5.148208|4.426116|6.843847|6.846236|7.865376|5.118636|4.567435|5.270539|8.011581|14.180361|53.358707| |1.563718|1.649301|0.044349|1.594210|1.780556|1.970948|3.347942|2.323995|0.064989|2.552024|4.312270|3.590658|5.709789|5.034558|5.721790|4.217679|4.014105|4.864199|7.443778|9.379447|25.891184|0.500000| |1.826400|1.935103|0.052008|1.831013|2.056808|2.345749|4.028747|2.837707|0.076984|3.226156|5.746875|4.853659|7.268875|7.465383|6.572968|4.384544|3.726431|3.948540|5.151904|7.811893|18.626267|0.261335|36.858105| |1.727323|1.824374|0.049573|1.715835|1.903027|2.157894|3.755725|2.554770|0.068627|2.839017|4.817811|3.873088|5.989655|5.212766|4.672491|3.449823|3.049942|3.261663|4.128381|5.458773|11.580018|0.219099|16.142230|73.516695| |2.129290|2.265479|0.060225|2.116354|2.406036|2.824316|4.857351|3.533624|0.093734|4.269886|8.303846|7.455653|10.121596|12.759062|7.629299|4.953018|3.867214|3.757932|4.478776|6.676272|10.551017|0.157970|12.631533|14.277875|36.858105| 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|17.555982|8.878438|0.212390|6.638013|4.566673|4.444268|10.112762|3.362807|0.083844|3.225319|3.531008|2.331283|4.198540|1.981947|1.793152|1.801827|1.620258|1.472023|1.459820|1.592025|2.110563|0.039913|1.655469|2.799971|1.899913|3.998677|2.669198|2.290570|4.187638|2.528673|3.086481|0.500000| |17.576068|8.852246|0.213875|5.416230|4.374267|4.858266|12.771481|3.805184|0.090360|3.851983|4.124142|2.704271|4.873177|2.259470|1.994346|1.967063|1.740429|1.582351|1.586487|1.758004|2.350399|0.044138|1.876166|3.174718|2.194387|4.552570|2.876153|2.482668|4.637221|2.930254|3.684180|0.300987|0.500000| |17.562231|8.860512|0.173770|6.749443|5.229458|5.419823|12.644584|4.061034|0.100024|4.133691|4.291050|2.835724|5.226182|2.320824|2.080003|2.109424|1.867368|1.668661|1.645102|1.807690|2.369014|0.044336|1.857225|3.095534|2.176030|4.502896|2.874895|2.408622|4.315698|2.661014|3.353968|0.300522|0.300601|0.500000| |5.886768|8.701104|0.226657|17.570233|8.753437|6.139758|10.597591|4.196969|0.110105|3.433902|3.778725|2.390455|4.126497|2.056297|1.887625|1.919366|1.735715|1.570366|1.545496|1.673777|2.196985|0.041553|1.701611|2.857538|1.937962|4.971256|3.644217|2.935314|5.119410|2.886449|3.554225|0.164125|0.128130|0.144255|0.500000| |7.213727|8.668730|0.176714|17.522902|8.824342|6.355802|11.119675|4.317447|0.114610|3.784536|4.029043|2.593844|4.610058|2.174390|1.999825|2.068951|1.860737|1.657575|1.614293|1.747154|2.265365|0.042611|1.744387|2.898858|2.007488|4.720364|3.268285|2.628649|4.527360|2.634082|3.281067|0.191417|0.143095|0.208352|0.302757|0.500000| |4.138265|5.588090|0.133796|8.288420|17.773178|8.946162|10.355298|6.525537|0.202223|4.645862|5.033971|3.061614|5.149702|2.576736|2.385754|2.489067|2.220588|1.957229|1.896733|2.058560|2.634808|0.049207|2.011148|3.296383|2.322624|6.764588|5.123340|3.662276|5.793399|3.217135|4.056636|0.103739|0.097883|0.116097|0.196081|0.194129|0.500000| |3.962064|4.366888|0.102222|4.161541|5.219327|6.908550|10.677086|8.832813|0.220774|17.632835|12.459768|7.225624|12.783961|4.631950|3.885613|4.005609|3.192667|2.673472|2.614813|3.019689|3.770483|0.067212|2.953181|4.606124|3.798835|7.664152|4.212115|3.323795|5.499661|3.510529|4.615112|0.090952|0.105454|0.122323|0.094789|0.111326|0.131116|0.500000| |4.367784|4.857435|0.117980|4.078891|4.794996|6.998902|13.336652|8.744887|0.174361|17.634420|12.388003|6.591086|10.759849|4.510861|3.553601|3.364150|2.730007|2.399902|2.440565|2.879045|3.784735|0.067644|3.126560|4.997586|4.137533|9.112449|4.476107|3.651010|6.441777|4.476267|6.422524|0.097260|0.124948|0.126174|0.094550|0.103729|0.113657|0.303400|0.500000| |2.828454|3.233386|0.084172|3.054140|3.791807|4.838493|7.550795|7.695882|0.196262|9.141179|25.948271|9.332478|10.756265|7.407191|5.361080|4.634399|3.568228|3.152406|3.304400|4.134534|5.370594|0.092054|4.476862|6.722788|6.313848|11.516141|5.744910|4.941382|7.813049|5.232419|6.200664|0.068139|0.078628|0.079927|0.075636|0.077724|0.100925|0.183059|0.198216|0.500000| |2.193166|2.323466|0.059053|2.333219|2.742326|3.042244|4.859191|3.742085|0.113412|4.500787|7.699824|7.393096|13.104242|7.053522|8.766174|17.774092|9.046146|5.644964|4.889117|5.520075|5.654707|0.097064|3.820669|5.497512|4.547880|4.543882|2.941730|2.630603|4.210777|2.543746|2.812606|0.054691|0.059677|0.065308|0.058254|0.064014|0.077287|0.135841|0.105516|0.137340|0.500000| 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