Version2.4 2021-05-26T00:12:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N2C(=O)[C@H]3Cc4ccccc4CN3C2=O C15971489 RHF 6-31G(d) (6D,7F) CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N2C(=O)[C@H]3Cc4ccccc4CN3C2=O C01[X(C23H22N3O5S1)] 156 C1 528 CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1C(=O)[C@@H]2N(C1=O)Cc1c(C2)cccc1 CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1C(=O)[C@@H]2N(C1=O)Cc1c(C2)cccc1 CSCC[C@H](NC(=O)c1ccc(cc1)N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)C([O-])=O InChIKey=PQJCYTAZRGXOTE-RBUKOAKNSA-M InChI=1S/C23H23N3O5S/c1-32-11-10-18(22(29)30)24-20(27)14-6-8-17(9-7-14)26-21(28)19-12-15-4-2-3-5-16(15)13-25(19)23(26)31/h2-9,18-19H,10-13H2,1H3,(H,24,27)(H,29,30)/p-1/t18-,19+/m0/s1 InChI=1/C23H23N3O5S/c1-32-11-10-18(22(29)30)24-20(27)14-6-8-17(9-7-14)26-21(28)19-12-15-4-2-3-5-16(15)13-25(19)23(26)31/h2-9,18-19H,10-13H2,1H3,(H,24,27)(H,29,30)/p-1/t18-,19+/m0/s1/fC23H22N3O5S/h24H/q-1 CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N2C(=O)[C@H]3Cc4ccccc4CN3C2=O C01[X(C23H22N3O5S1)] 156 C01 528 CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N1C(=O)[C@@H]2N(C1=O)Cc1c(C2)cccc1 CSCC[C@@H]([C]([O])[O])[NH][C](=O)[C]1[CH][CH][C]([CH][CH]1)N1C(=O)[C@@H]2N(C1=O)C[C]1[C]([CH][CH][CH][CH]1)C2 CSCC[C@H](NC(=O)[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C@H]3C[C]4[CH][CH][CH][CH][C]4CN3C2=O)[C]([O])[O] InChIKey=LNNAPMMCOKKHIO-RBUKOAKNSA-N InChI=1S/C23H22N3O5S/c1-32-11-10-18(22(29)30)24-20(27)14-6-8-17(9-7-14)26-21(28)19-12-15-4-2-3-5-16(15)13-25(19)23(26)31/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1 InChI=1/C23H22N3O5S/c1-32-11-10-18(22(29)30)24-20(27)14-6-8-17(9-7-14)26-21(28)19-12-15-4-2-3-5-16(15)13-25(19)23(26)31/h2-9,18-19H,10-13H2,1H3,(H,24,27)/t18-,19+/m0/s1/f/h24H 3091.7700873168 -1819.1000166 1-A 28294.8578 119 409 528 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0.7080 0.2348 0.6853 0.2365 0.2925 0.2194 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 16 6 6 6 1 6 8 8 7 6 8 6 6 6 6 6 6 7 6 8 6 1 6 6 6 6 6 6 6 6 7 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 15.99491 14.00307 12.00000 15.99491 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 5546.8001 47800.2991 50584.2023 0.99998 0.00618 -0.00252 -0.00619 0.99997 -0.00504 0.00249 0.00505 0.99998 1 0.01562 0.00181 0.00171 0.32537 0.03776 0.03568 17.07 21.80 26.09 54.62 61.34 69.97 76.24 96.95 109.14 110.80 116.10 140.26 160.32 182.22 198.58 229.01 237.68 245.28 270.97 277.78 293.51 314.34 336.87 396.03 409.19 454.92 477.27 507.27 516.20 567.90 568.87 615.41 666.92 685.33 695.10 712.39 739.98 785.46 813.35 840.87 866.31 911.18 938.33 964.45 999.88 1032.08 1052.73 1080.02 1103.22 1124.07 1138.97 1144.50 1155.95 1165.29 1181.44 1210.35 1216.36 1224.03 1231.03 1239.55 1262.38 1339.39 1362.25 1365.75 1384.39 1410.86 1414.25 1440.07 1508.77 1530.05 1542.23 1545.74 1568.36 1580.50 1588.11 1605.19 1608.18 1617.87 1620.27 1643.72 1654.60 1663.59 1669.17 1724.47 1736.30 1742.35 1761.12 1807.90 1837.64 1856.17 1861.18 1865.64 1870.56 1882.70 1919.88 1931.35 1932.92 1940.73 1950.15 1977.32 2018.61 2019.76 2058.54 2061.08 2093.71 2111.44 2120.66 2160.27 2180.59 2188.74 2193.73 2220.67 2223.83 2247.70 2257.40 2305.58 2329.74 2335.17 2336.00 2344.31 2354.41 2359.64 2389.82 2401.25 2419.08 2470.88 2553.01 2561.43 2611.50 2620.04 2737.95 2759.14 2848.81 2940.77 4600.23 4610.76 4616.48 4622.25 4637.79 4674.82 4682.57 4713.59 4720.77 4727.86 4731.07 4741.06 4766.70 4811.80 4823.76 4845.98 4863.20 4869.65 4875.99 4891.58 4912.52 5473.81 0.455471 0.482852 0.483796 0.391786 -1818.644546 -1818.617165 -1818.616221 -1818.708230 3.085997D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CSCC[C@@H](C(=O)[O-])NC(=O)c1ccc(cc1)N2C(=O)[C@H]3Cc4ccccc4CN3C2=O C15971489 RHF 6-31G(d) (6D,10F) C1 452.128018 |X|Y|Z| 157.992275 29.934565 49.362152 61.574510 19 6 7 17 2 |36.858105| |10.531580|388.023441| |6.853942|74.210425|36.858105| |4.559102|48.984347|12.476288|36.858105| |3.572879|32.443012|7.453479|12.431827|36.858105| |3.521315|30.412821|6.879701|8.874493|17.581976|0.500000| |2.853148|25.617097|4.857703|7.514227|12.148343|0.244111|36.858105| |2.543862|22.069232|4.009688|5.570101|8.008450|0.171575|15.374158|73.516695| |2.739499|24.815602|4.409686|6.541365|8.089247|0.201281|15.561530|15.157539|73.516695| |3.370449|28.418350|6.186767|7.631914|13.086541|0.254711|7.812192|13.270877|9.555756|53.358707| |3.345642|25.960095|5.485274|5.565115|7.674363|0.202098|5.249772|9.100890|7.255043|19.469666|36.858105| |3.705840|27.280113|5.873249|5.253225|6.530908|0.197883|4.439195|7.285827|6.583149|11.480281|15.725398|73.516695| |2.764300|20.778260|3.915449|3.989872|5.035865|0.132035|4.135908|7.859569|5.886950|10.775751|12.591296|14.367815|36.858105| |2.682383|19.164894|3.444568|3.306676|3.850883|0.104364|3.212353|5.953065|4.803384|7.175185|7.651380|12.030158|13.712447|36.858105| |2.278523|16.208639|2.774704|2.709088|3.087511|0.083477|2.725022|5.158087|4.154891|5.425639|5.047425|8.102257|7.909201|13.792101|36.858105| |2.046965|14.920575|2.526233|2.560279|2.956959|0.078871|2.733079|5.355843|4.152297|5.151653|4.445132|6.819418|6.868203|7.972421|13.751874|36.858105| |2.078373|15.609070|2.688537|2.833224|3.393784|0.088795|3.229962|6.602951|4.785169|6.079973|4.995212|7.157007|7.913843|6.886977|7.928936|13.780922|36.858105| |2.372632|18.204549|3.285720|3.541588|4.501720|0.115394|4.147170|8.575452|5.862017|8.941219|7.476974|9.458432|13.713702|7.952000|6.870952|7.957758|13.751520|36.858105| |1.793461|12.971666|2.129611|2.154356|2.427996|0.065149|2.297929|4.483590|3.574009|4.027967|3.332185|5.318687|4.530138|5.150291|7.818846|13.307546|7.826108|5.144682|53.358707| |1.617036|11.737432|1.912110|1.952636|2.208644|0.059908|2.136850|4.172495|3.367837|3.559559|2.885753|4.669743|3.723579|4.010292|5.352605|7.659747|6.147146|4.307454|18.875687|36.858105| |1.588552|11.613609|1.905360|1.966118|2.258716|0.061831|2.213816|4.337346|3.497336|3.604717|2.906552|4.701419|3.693968|3.810064|4.748039|6.504136|6.035374|4.378707|11.266957|16.035006|73.516695| |1.473326|10.616150|1.692747|1.717145|1.899201|0.051465|1.844751|3.569281|2.948800|2.995903|2.389586|3.935391|2.946440|3.194543|4.092036|5.125548|4.278472|3.277767|11.171129|12.550639|14.045767|36.858105| |1.412666|10.103393|1.604923|1.617441|1.783661|0.048811|1.726930|3.304617|2.783082|2.780657|2.230229|3.735856|2.699016|2.954555|3.713874|4.362082|3.663103|2.926661|8.538029|8.934426|12.289685|17.536897|0.500000| |1.366098|9.941712|1.570077|1.612029|1.774868|0.047821|1.758561|3.430235|2.829177|2.760632|2.144549|3.511206|2.576985|2.684207|3.249639|4.026328|3.706923|2.922091|7.563257|7.484760|10.961827|12.496248|0.245424|36.858105| |1.278453|9.245609|1.438414|1.466593|1.588710|0.042781|1.570072|3.033630|2.547759|2.442949|1.887250|3.124651|2.217584|2.328975|2.767441|3.243767|2.971321|2.444733|5.765910|4.952383|7.458211|7.649504|0.185979|12.564293|36.858105| |1.175244|8.521688|1.315518|1.346361|1.451971|0.039163|1.448379|2.792163|2.370814|2.201970|1.682739|2.798049|1.938076|2.006084|2.316866|2.663202|2.517030|2.130314|4.464767|3.783495|6.107994|5.082395|0.133869|7.558912|13.673084|36.858105| |1.110413|8.017850|1.225444|1.248379|1.332760|0.035957|1.326547|2.539656|2.183835|2.006049|1.528594|2.559668|1.737202|1.804020|2.057597|2.304222|2.174485|1.880156|3.758910|3.049651|4.945973|3.915498|0.106067|5.014186|7.882280|13.806003|36.858105| |1.127460|8.087247|1.230407|1.243989|1.318970|0.035555|1.301501|2.479372|2.141041|1.989462|1.522636|2.560682|1.729356|1.818306|2.081719|2.292964|2.125990|1.846685|3.740962|2.930305|4.647360|3.773012|0.102507|4.425393|6.831170|7.963479|13.724463|36.858105| |1.216457|8.689467|1.327774|1.335518|1.417355|0.038156|1.386148|2.640820|2.266360|2.159222|1.667109|2.800668|1.916695|2.045694|2.386985|2.629168|2.375705|2.037612|4.405945|3.379359|5.160670|4.533393|0.121051|5.008314|7.926518|6.925895|7.965045|13.809170|36.858105| |1.304605|9.351912|1.446321|1.459328|1.565268|0.042101|1.528761|2.931903|2.480132|2.412786|1.875741|3.125973|2.200878|2.359507|2.826353|3.211607|2.850169|2.371881|5.699487|4.482288|6.533111|6.719374|0.168417|7.525587|13.688667|7.937566|6.839729|7.889850|13.680315|36.858105| |1.434870|10.211020|1.588710|1.587788|1.702982|0.045757|1.637797|3.131545|2.636965|2.662303|2.102449|3.505730|2.512454|2.777005|3.450167|3.874546|3.247353|2.666491|7.191090|5.152593|7.038773|7.540742|0.181158|6.377578|7.465647|4.992687|4.427277|5.034249|7.623684|12.543455|36.858105| 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|17.581854|55.950951|6.426368|4.315899|3.528553|0.100645|2.802334|4.402461|4.830246|4.473118|3.337918|6.822693|2.734255|2.667163|2.257400|2.017790|2.042534|2.332619|2.406347|1.603859|2.817386|1.457392|0.039029|1.346722|1.257229|1.156515|1.091364|1.106064|1.192062|1.279770|1.405930|2.061988|1.693933|3.164019|0.500000| |17.582257|55.952768|6.427781|4.333638|3.527770|0.095320|2.795485|4.524349|4.658317|4.771643|3.579028|7.057006|2.997551|2.970331|2.505500|2.215671|2.222062|2.528974|2.629230|1.721291|2.980953|1.567879|0.041664|1.444053|1.352206|1.236017|1.167425|1.190209|1.291604|1.387920|1.539784|2.253045|1.874488|3.567175|0.299945|0.500000| |17.583806|56.968616|5.087203|3.782639|3.025929|0.082576|2.518006|4.038211|4.359415|3.894050|2.822048|5.445011|2.405429|2.352299|2.043274|1.853591|1.875617|2.107262|2.241662|1.493382|2.603857|1.373780|0.036664|1.280708|1.206813|1.114335|1.058035|1.076208|1.157756|1.233952|1.351267|1.958565|1.602334|3.019937|0.300499|0.300460|0.500000| |6.604536|56.531579|17.627586|8.811132|6.736789|0.168532|4.449056|6.933492|6.875531|9.259271|6.498049|12.379514|4.571252|4.072963|3.184483|2.831266|2.975347|3.663189|3.199014|2.072790|3.633400|1.827297|0.047929|1.678927|1.535972|1.393816|1.296331|1.306953|1.420396|1.553592|1.725243|2.592597|2.197963|4.120633|0.166742|0.199255|0.135858|0.500000| |6.513737|56.427275|17.593690|8.825548|6.827228|0.206376|4.524056|6.573940|7.542737|7.568169|5.325819|11.171402|3.775932|3.376939|2.714753|2.451517|2.586349|3.140927|2.821836|1.877973|3.351489|1.659631|0.044045|1.532730|1.402076|1.283950|1.195519|1.198693|1.291776|1.407047|1.543425|2.313697|1.922177|3.532202|0.196175|0.163960|0.134697|0.302993|0.500000| |4.234786|46.151752|8.829073|17.599432|8.984708|0.214657|7.147630|9.033075|13.273826|7.647902|4.387761|7.599328|3.326188|2.820894|2.371337|2.265264|2.497419|3.041360|2.642088|1.785316|3.215878|1.582385|0.041619|1.496610|1.367095|1.264341|1.175862|1.168896|1.247369|1.356030|1.462880|2.184226|1.794884|3.266334|0.113799|0.107058|0.100872|0.173178|0.210453|0.500000| |4.255485|45.972670|8.859248|17.523368|8.875552|0.174251|6.893203|10.085602|10.404519|9.511269|5.019888|8.007123|3.857240|3.207574|2.677425|2.565375|2.855104|3.527999|2.954227|1.956459|3.473855|1.730470|0.044970|1.635814|1.493550|1.371487|1.273595|1.270770|1.364520|1.488864|1.618639|2.420748|2.019304|3.725579|0.107100|0.115315|0.101173|0.212289|0.173472|0.302623|0.500000| |2.945954|24.823461|4.893945|6.221687|9.454663|0.190121|8.167238|17.305930|9.539982|25.943807|9.426284|10.816031|7.533170|4.942706|3.955877|3.970328|4.973650|7.558477|4.227341|2.752317|4.969627|2.302986|0.058706|2.147454|1.886726|1.700657|1.541414|1.520929|1.647612|1.849220|2.028389|3.164032|2.714038|4.863820|0.079017|0.085015|0.071194|0.146248|0.121689|0.136343|0.175586|0.500000| |2.957613|20.382491|3.666353|3.340297|3.756421|0.104091|3.040241|5.444788|4.631788|6.673245|7.199064|13.453296|8.968594|17.757137|8.916474|5.657548|4.962615|5.666994|5.674068|3.380191|5.728892|2.812093|0.073790|2.383101|2.113808|1.839443|1.674853|1.699645|1.906613|2.163977|2.538674|4.060789|3.701348|6.903012|0.082545|0.092550|0.071288|0.122947|0.101634|0.079163|0.088538|0.121512|0.500000| |2.182336|15.179926|2.533181|2.427935|2.692816|0.073532|2.385228|4.450483|3.708059|4.542576|4.117223|6.993402|5.631019|8.912674|17.742188|8.923195|5.647182|4.952902|9.782906|5.074039|7.747073|4.150684|0.107614|3.207491|2.800869|2.330041|2.088979|2.143770|2.490085|2.936727|3.694946|6.362550|6.450974|11.787379|0.060236|0.066986|0.054833|0.080379|0.069326|0.059719|0.066621|0.090949|0.214037|0.500000| |1.892929|14.326697|2.419028|2.590692|3.074498|0.080290|3.058636|6.386791|4.592296|5.256272|4.069510|5.975890|5.637020|4.961674|5.645067|8.927657|17.746368|8.918008|9.781786|6.477584|11.848155|4.514948|0.104875|4.136497|3.210322|2.731735|2.320463|2.229387|2.464154|2.980213|3.283517|5.744026|5.057177|7.792987|0.051605|0.055686|0.047908|0.072953|0.064592|0.064523|0.073144|0.122155|0.107730|0.124261|0.500000| |2.329404|18.389043|3.328012|3.784095|5.027372|0.125318|4.989910|11.197113|6.799592|9.755309|6.865238|8.677368|8.880529|5.643436|4.951883|5.665864|8.957971|17.723598|5.687822|3.721492|6.921118|2.924549|0.073031|2.705084|2.279507|2.023152|1.790931|1.744991|1.899100|2.186430|2.398687|3.895267|3.379026|5.764507|0.063510|0.067842|0.057635|0.099927|0.087818|0.091026|0.105334|0.262539|0.124349|0.107539|0.216305|0.500000| |1.309775|9.553294|1.509703|1.556444|1.721741|0.046680|1.719616|3.349865|2.782688|2.650686|2.051850|3.374406|2.434438|2.502858|2.963598|3.618180|3.436660|2.765867|6.394765|6.562622|11.131944|8.858047|0.218585|17.587260|8.840186|7.131783|4.726040|3.974168|4.210624|5.643610|4.801575|7.710844|4.447649|6.278498|0.036015|0.038245|0.034127|0.044523|0.041153|0.040380|0.043654|0.057215|0.062067|0.080684|0.107495|0.072223|0.500000| |1.412216|10.373554|1.642486|1.702234|1.879588|0.050168|1.877809|3.709532|3.002281|2.941945|2.258110|3.642370|2.730101|2.783444|3.337939|4.270133|4.104970|3.179511|7.795517|7.147143|10.677847|8.893671|0.174340|17.520855|8.888095|6.333023|4.477193|3.988640|4.444153|6.242718|5.626719|9.409748|5.633877|7.826408|0.038498|0.041456|0.036727|0.048815|0.044238|0.043778|0.048318|0.064434|0.067814|0.089016|0.132957|0.082472|0.302962|0.500000| |1.151442|8.391168|1.298185|1.336841|1.448613|0.039131|1.457144|2.817581|2.390746|2.186589|1.662317|2.758702|1.906151|1.948024|2.226007|2.574507|2.487435|2.114414|4.235441|3.670508|6.181582|4.656467|0.123536|7.057074|8.925036|17.698738|8.947194|5.657076|4.977944|5.649458|4.068532|5.390715|3.206902|4.944440|0.031530|0.033501|0.030310|0.038027|0.035255|0.034989|0.037768|0.047068|0.049505|0.061435|0.076065|0.056375|0.215625|0.171482|0.500000| |1.049118|7.587843|1.154990|1.179117|1.256011|0.033930|1.256338|2.400763|2.078991|1.875988|1.421820|2.386479|1.599624|1.648864|1.855817|2.063242|1.973145|1.728548|3.291206|2.662175|4.420780|3.275804|0.089704|4.094785|5.622357|8.933316|17.714923|8.891263|5.654335|4.934542|3.542076|4.253956|2.600995|4.231757|0.028662|0.030529|0.027835|0.033783|0.031333|0.030986|0.033403|0.040025|0.042712|0.052107|0.058538|0.046133|0.112262|0.104573|0.215839|0.500000| |1.075140|7.693819|1.162466|1.172591|1.235667|0.033335|1.219088|2.311950|2.014411|1.852047|1.413346|2.388005|1.588797|1.668469|1.887665|2.048946|1.909621|1.682866|3.269875|2.523539|4.054393|3.128988|0.085912|3.540849|4.930080|5.653346|8.890278|17.714864|8.934749|5.625609|4.113714|4.457151|2.723142|4.592520|0.029286|0.031488|0.028612|0.034222|0.031466|0.030694|0.033287|0.039207|0.043674|0.054107|0.055252|0.044357|0.090464|0.090762|0.124227|0.213852|0.500000| 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