Version2.1 2021-01-12T09:26:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)nc([nH]3)SCC(=O)Nc4cc(ccc4O)[N+](=O)[O-])C1 C62038966 RHF 6-31G(d) (6D,7F) CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)nc([nH]3)SCC(=O)Nc4cc(ccc4O)[N+](=O)[O-])C1 C01[X(C22H24N4O5S2)] 165 C1 551 O=C(Nc1cc(ccc1O)[N+](=O)[O-])CSc1nc(=O)c2c([nH]1)sc1c2CC[C@@H](C1)C(C)(C)C O=C(Nc1cc(ccc1O)[N+](=O)[O-])CSc1nc(=O)c2c([nH]1)sc1c2CC[C@@H](C1)C(C)(C)C CC(C)(C)[C@H]1CCc2c(C1)sc3NC(=NC(=O)c23)SCC(=O)Nc4cc(ccc4O)[N+]([O-])=O InChIKey=CZZIYOMCFBIRCS-NSHDSACASA-N InChI=1S/C22H24N4O5S2/c1-22(2,3)11-4-6-13-16(8-11)33-20-18(13)19(29)24-21(25-20)32-10-17(28)23-14-9-12(26(30)31)5-7-15(14)27/h5,7,9,11,27H,4,6,8,10H2,1-3H3,(H,23,28)(H,24,25,29)/t11-/m0/s1 InChI=1/C22H24N4O5S2/c1-22(2,3)11-4-6-13-16(8-11)33-20-18(13)19(29)24-21(25-20)32-10-17(28)23-14-9-12(26(30)31)5-7-15(14)27/h5,7,9,11,27H,4,6,8,10H2,1-3H3,(H,23,28)(H,24,25,29)/t11-/m0/s1/f/h23,25H CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)nc([nH]3)SCC(=O)Nc4cc(ccc4O)[N+](=O)[O-])C1 C01[X(C22H24N4O5S2)] 165 C01 551 O=C(Nc1cc(ccc1O)[N+](=O)[O-])CSc1nc(=O)c2c([nH]1)sc1c2CC[C@@H](C1)C(C)(C)C O=C(N[C]1[CH][C]([CH][CH][C]1O)[N]([O])[O])CSC1=NC(=O)[C]2[C](N1)SC1=[C]2CC[C@@H](C1)C(C)(C)C CC(C)(C)[C@H]1CCC2=C(C1)S[C]3NC(=NC(=O)[C]23)SCC(=O)N[C]4[CH][C]([CH][CH][C]4O)N([O])[O] InChIKey=CZZIYOMCFBIRCS-NSHDSACASA-N InChI=1S/C22H24N4O5S2/c1-22(2,3)11-4-6-13-16(8-11)33-20-18(13)19(29)24-21(25-20)32-10-17(28)23-14-9-12(26(30)31)5-7-15(14)27/h5,7,9,11,27H,4,6,8,10H2,1-3H3,(H,23,28)(H,24,25,29)/t11-/m0/s1 InChI=1/C22H24N4O5S2/c1-22(2,3)11-4-6-13-16(8-11)33-20-18(13)19(29)24-21(25-20)32-10-17(28)23-14-9-12(26(30)31)5-7-15(14)27/h5,7,9,11,27H,4,6,8,10H2,1-3H3,(H,23,28)(H,24,25,29)/t11-/m0/s1/f/h23,25H 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1296.52 1328.65 1336.34 1349.60 1415.96 1442.91 1459.84 1463.17 1467.16 1506.62 1512.09 1518.59 1522.48 1525.71 1555.60 1559.40 1574.57 1628.00 1648.96 1653.21 1714.78 1732.63 1740.61 1747.55 1780.71 1806.78 1818.08 1848.13 1872.27 1872.92 1894.48 1906.62 1946.56 1965.16 1974.46 1983.80 2003.10 2012.82 2031.69 2053.64 2103.91 2106.21 2116.08 2148.03 2155.02 2191.50 2230.19 2239.83 2241.49 2244.75 2285.53 2293.23 2299.11 2339.98 2347.01 2353.51 2355.98 2356.44 2358.46 2378.13 2383.93 2390.61 2401.93 2403.04 2413.51 2474.85 2500.01 2571.25 2588.49 2598.14 2606.23 2686.12 2827.48 2839.11 4568.27 4600.56 4605.17 4611.53 4616.02 4621.88 4628.12 4678.70 4682.04 4690.05 4696.81 4699.98 4709.18 4713.70 4714.97 4724.52 4730.60 4790.19 4843.28 4957.91 5020.33 5566.83 5568.10 5918.32 0.480454 0.510145 0.511089 0.415154 -2233.639591 -2233.609900 -2233.608956 -2233.704891 3.217676D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE CC(C)(C)[C@H]1CCc2c(sc3c2c(=O)nc([nH]3)SCC(=O)Nc4cc(ccc4O)[N+](=O)[O-])C1 C62038966 RHF 6-31G(d) (6D,10F) C1 488.118814 |X|Y|Z| 47.114105 18.127472 185.951652 54.153859 23 6 7 16 18 3 2 |36.858105| |12.371652|36.858105| |7.620243|12.386135|36.858105| |7.681131|12.374388|7.620149|36.858105| |7.530682|12.206870|7.392644|7.491275|36.858105| |7.272030|8.917103|5.486331|6.824399|17.487160|0.500000| |6.052489|7.308718|6.239376|4.834151|12.373960|0.248169|36.858105| |4.319136|4.824214|4.190282|3.744614|7.477681|0.197994|12.438534|36.858105| |3.635699|4.311088|3.782621|3.649339|6.613451|0.176007|7.622833|12.648641|36.858105| |3.790703|4.870912|4.207918|4.329064|7.618043|0.190942|6.847381|7.669840|14.220733|36.858105| |2.865624|3.504337|3.182327|3.405650|4.583532|0.122452|4.205407|4.719246|7.368863|10.815437|388.023441| |2.589929|2.996603|2.748520|2.799876|3.905686|0.107540|3.987157|5.058813|8.202102|7.718774|78.483656|36.858105| |2.859152|3.252744|2.954225|2.901632|4.416473|0.122237|4.902217|7.225989|13.121455|8.205903|52.554744|14.108465|36.858105| |2.510261|2.730104|2.522238|2.435680|3.503143|0.098496|4.027009|5.826666|7.219758|5.090102|34.136963|7.853642|12.980531|36.858105| |2.563749|2.709183|2.509361|2.368991|3.430959|0.096957|4.135398|6.130928|6.236498|4.387694|27.481387|5.392288|8.098203|15.928795|73.516695| |2.135611|2.312433|2.163911|2.123185|2.848512|0.080136|3.133588|4.097593|4.974817|4.035725|30.451624|6.991206|7.842924|13.586660|14.988901|53.358707| |2.038164|2.239928|2.101238|2.102720|2.732816|0.076543|2.892652|3.611161|4.587157|4.036605|34.068172|8.153350|7.025082|8.168029|9.937402|20.426197|36.858105| |2.186714|2.466486|2.300444|2.346150|3.050745|0.084783|3.121809|3.818449|5.255220|4.978395|49.231833|13.899614|8.015893|6.853352|8.520347|11.123952|13.996691|53.358707| |2.045165|2.312262|2.170213|2.245282|2.792372|0.077421|2.788471|3.268529|4.334621|4.381614|46.147771|9.191431|5.809069|5.046542|6.814955|8.063649|9.255204|26.039191|0.500000| |1.717725|1.864300|1.769558|1.781676|2.190726|0.061391|2.281751|2.705828|3.224749|2.989119|25.243482|4.866182|4.257077|4.778055|6.877412|9.724210|10.774460|9.881283|0.197027|388.023441| |1.626542|1.729438|1.647346|1.632576|2.013097|0.056645|2.144962|2.558212|2.884967|2.588261|20.254298|3.775065|3.687372|4.558217|7.141360|9.239436|7.012923|6.500951|0.122017|74.816042|36.858105| |1.440998|1.523066|1.459751|1.451903|1.738693|0.048882|1.832442|2.124904|2.351973|2.164100|16.930879|2.964372|2.862449|3.343384|5.439498|5.999007|4.651278|4.935291|0.097909|49.822352|12.544456|36.858105| |1.378232|1.463326|1.405256|1.408699|1.659288|0.046566|1.726181|1.973108|2.201611|2.069140|16.519305|2.818839|2.645081|2.963035|4.769013|5.157711|4.218977|4.740448|0.097987|47.556491|7.979743|15.929340|73.516695| |1.371436|1.433932|1.378022|1.361181|1.623683|0.045702|1.723876|1.988617|2.144564|1.960439|14.916183|2.561363|2.548940|3.006533|5.101412|5.130377|3.727548|4.070667|0.079776|34.154120|7.956315|14.020176|14.952723|53.358707| |1.246292|1.296848|1.251286|1.237596|1.450155|0.040789|1.530380|1.735891|1.851769|1.714423|12.987740|2.162817|2.146165|2.461985|4.230080|4.014792|2.942683|3.368337|0.067095|26.045795|5.061638|7.672499|11.651777|18.458753|36.858105| |1.175332|1.226648|1.185902|1.180063|1.362962|0.038283|1.423772|1.596708|1.713125|1.610166|12.343965|2.018161|1.968053|2.198819|3.736409|3.543834|2.676461|3.153147|0.064136|24.120077|4.216836|6.286654|11.743178|10.498613|13.795552|36.858105| |1.085445|1.127471|1.093142|1.087221|1.241692|0.034864|1.294154|1.436433|1.525787|1.441651|10.958386|1.759490|1.724099|1.904742|3.272941|2.990421|2.240290|2.697821|0.054979|19.348180|3.238074|4.318470|7.994514|6.990750|7.989719|13.719093|36.858105| |1.055870|1.089956|1.057990|1.047454|1.196204|0.033607|1.252489|1.387498|1.456280|1.369472|10.266208|1.643179|1.631766|1.811776|3.160801|2.802070|2.057892|2.481046|0.050071|17.157998|2.905508|3.664982|6.414894|6.172469|6.804480|7.849432|13.840557|36.858105| |1.106829|1.138756|1.104043|1.087463|1.254396|0.035279|1.323838|1.476701|1.539466|1.432633|10.633284|1.719556|1.730167|1.952192|3.445709|3.020842|2.173621|2.583693|0.051476|17.829419|3.147086|3.895672|6.409599|7.072192|7.864196|6.847060|8.043143|13.769772|36.858105| |1.202676|1.241113|1.199750|1.180108|1.379722|0.038834|1.463775|1.652979|1.732525|1.597210|11.878097|1.957758|1.977053|2.273732|4.003439|3.596248|2.564272|2.973279|0.058706|21.339073|4.025586|5.166529|7.914854|10.884312|13.595176|7.951312|6.983749|7.953752|13.804394|36.858105| |1.266229|1.300488|1.255545|1.226865|1.451141|0.040894|1.555567|1.771082|1.835355|1.669462|12.226367|2.033917|2.095383|2.460956|4.425421|3.861536|2.662028|3.049999|0.059218|21.261904|4.137545|4.811317|6.998532|9.911482|8.160020|5.293706|4.673375|5.222742|7.950378|14.113626|73.516695| |1.026347|1.068080|1.037375|1.036505|1.169641|0.032802|1.209799|1.330856|1.417609|1.354165|10.359970|1.637824|1.589004|1.724768|2.946966|2.679956|2.036671|2.505219|0.051702|17.528617|2.773068|3.558667|6.939415|5.276904|5.136998|7.792850|13.088716|7.816477|5.150163|4.553917|6.122471|53.358707| |1.043214|1.090907|1.059021|1.062680|1.196107|0.033519|1.231076|1.353138|1.453944|1.397509|10.816207|1.705488|1.635001|1.759475|2.973712|2.749036|2.125596|2.633522|0.054965|18.663489|2.857819|3.689504|7.611125|5.151389|4.691048|7.104255|8.382537|5.438849|4.105767|3.923130|5.491913|21.745564|73.516695| |0.967066|1.002873|0.975836|0.974214|1.092036|0.030620|1.128598|1.234016|1.305478|1.249700|9.494483|1.486733|1.449202|1.565489|2.693786|2.398487|1.809774|2.247144|0.046294|15.194209|2.379820|2.933034|5.579929|4.359416|4.094072|5.424574|8.390133|7.125145|4.697627|3.924712|5.472166|21.686461|16.018485|73.516695| |4.864080|7.327448|5.868010|6.445934|12.343689|0.249232|7.609127|6.297133|7.491098|12.656273|47.575958|4.831143|5.037864|3.702943|6.069391|4.180341|3.061909|4.911623|0.092791|17.240125|2.149067|1.848164|3.165687|2.311547|1.510314|1.428519|1.294266|1.236007|1.288425|1.420298|2.632483|1.665875|2.240957|2.022760|36.858105| |17.578307|8.675428|6.885388|5.517265|6.760410|0.177239|6.655839|4.639905|3.671316|3.645932|19.509914|2.560901|2.892552|2.590844|4.808673|2.970083|2.051721|2.952634|0.055886|12.260329|1.653101|1.460797|2.468903|1.902855|1.269010|1.190852|1.099961|1.073776|1.130446|1.230019|2.315256|1.410328|1.866300|1.736378|4.415550|0.500000| |17.535534|8.733177|5.505096|6.967959|6.903712|0.220919|5.427649|4.241561|3.615024|3.733968|20.336871|2.607165|2.877781|2.539015|4.610761|2.945202|2.063504|3.006119|0.057341|12.371731|1.649265|1.460558|2.481923|1.892235|1.262733|1.190185|1.098669|1.068699|1.120711|1.218424|2.281254|1.413192|1.875843|1.738596|4.620735|0.301633|0.500000| |17.543533|8.776931|6.978219|7.079364|5.470936|0.145966|4.604485|3.484344|3.036856|3.192539|17.978777|2.281304|2.471804|2.199747|3.983257|2.595885|1.833454|2.669723|0.051482|11.169062|1.490324|1.333116|2.276337|1.732072|1.164003|1.102216|1.022643|0.996103|1.041364|1.125787|2.100699|1.320798|1.753000|1.630380|4.022143|0.303029|0.301863|0.500000| |6.941267|8.797189|17.540644|7.091312|5.421534|0.123568|4.674455|3.410790|3.122425|3.437740|19.523603|2.390871|2.533816|2.207411|3.914709|2.623573|1.880262|2.783339|0.054114|11.457343|1.506616|1.348281|2.315842|1.739253|1.168078|1.111120|1.029208|0.997851|1.038850|1.123167|2.084417|1.333814|1.777398|1.644012|4.555591|0.169784|0.141533|0.209525|0.500000| |5.494084|8.692567|17.551351|6.805460|6.727797|0.137867|5.703470|4.056010|3.889134|4.522689|24.773245|2.913220|3.060399|2.568085|4.456722|3.022743|2.184990|3.304572|0.064055|13.077403|1.690350|1.497162|2.573642|1.911620|1.273677|1.210946|1.113963|1.073921|1.117370|1.215107|2.251400|1.441946|1.928908|1.768604|6.450981|0.140300|0.122261|0.141392|0.302656|0.500000| |6.960626|8.707404|17.567603|5.502150|6.627166|0.139777|6.872492|4.454285|3.806514|4.001398|21.421864|2.706650|2.980262|2.594239|4.675753|3.001814|2.110530|3.096266|0.059070|12.605539|1.670919|1.477196|2.513295|1.908206|1.271747|1.199697|1.106106|1.074151|1.125367|1.224409|2.289555|1.423608|1.892176|1.749887|5.120641|0.206766|0.141028|0.173363|0.302607|0.301656|0.500000| |6.849401|8.721652|5.503162|17.527994|6.963654|0.207094|4.508674|3.710695|3.670895|4.330701|24.642683|2.860142|2.951970|2.479002|4.271366|2.948801|2.149859|3.268386|0.063869|12.950639|1.665665|1.480260|2.554015|1.886361|1.258958|1.200515|1.105007|1.063659|1.104077|1.199045|2.214987|1.433635|1.920822|1.758652|6.089851|0.139617|0.204201|0.170014|0.142398|0.140010|0.122312|0.500000| |5.524048|8.683681|6.997926|17.565392|6.613363|0.160078|4.458745|3.562930|3.653257|4.548115|26.375469|2.918703|2.940723|2.432767|4.135235|2.916396|2.153850|3.324810|0.065638|13.009060|1.653997|1.472609|2.554165|1.867707|1.247271|1.194039|1.098577|1.054269|1.090768|1.183653|2.177761|1.429659|1.921193|1.752754|7.008913|0.122260|0.140384|0.144310|0.178863|0.204877|0.140743|0.301217|0.500000| |7.193752|8.782886|6.873607|17.547674|5.463420|0.142231|4.003166|3.169312|3.043989|3.482401|20.352705|2.415889|2.498117|2.150711|3.753129|2.584371|1.878565|2.817671|0.055366|11.502739|1.494951|1.341586|2.318350|1.721439|1.157257|1.106099|1.024182|0.989356|1.025806|1.107917|2.045487|1.332211|1.781336|1.641006|4.752410|0.144561|0.177595|0.220524|0.210609|0.165100|0.141552|0.301923|0.303022|0.500000| |6.892578|6.881218|5.983879|4.494254|8.747459|0.207474|17.587015|8.903927|5.569347|4.973604|24.260112|3.319615|4.024569|3.542883|6.728234|3.831273|2.573546|3.686677|0.067774|14.775813|1.994266|1.720860|2.874562|2.229569|1.463902|1.359572|1.242844|1.210273|1.282679|1.412579|2.680309|1.580095|2.090884|1.932792|5.507354|0.246159|0.167417|0.142432|0.130414|0.140794|0.196973|0.116825|0.110738|0.108330|0.500000| |5.136984|6.479119|6.729038|4.458862|8.822732|0.174674|17.527370|8.885029|6.716745|6.364739|29.368316|3.870820|4.617757|3.818513|6.878095|4.130587|2.830414|4.172224|0.076640|16.014806|2.109639|1.809759|3.040313|2.315086|1.513124|1.411244|1.283879|1.241494|1.309757|1.445956|2.724625|1.636481|2.177018|1.994687|7.071043|0.155958|0.123262|0.116146|0.136317|0.183394|0.221349|0.110951|0.119866|0.105059|0.303834|0.500000| |4.313517|4.478445|3.728741|3.582188|6.545946|0.201928|8.787793|17.526831|8.952405|6.141843|29.668863|4.553068|6.309527|5.566613|10.937360|5.420005|3.464748|4.868858|0.085512|18.733646|2.533499|2.110550|3.469543|2.708215|1.739150|1.594468|1.436758|1.392573|1.486655|1.664096|3.183893|1.807813|2.393899|2.192003|5.284588|0.128822|0.124358|0.096265|0.087052|0.097739|0.108405|0.102253|0.092358|0.085204|0.218994|0.174050|0.500000| |3.705047|4.003934|3.724363|3.169717|5.475058|0.142590|8.806060|17.602216|8.939774|5.834452|29.136890|4.653907|6.697404|6.196892|12.769070|5.830009|3.635865|5.013934|0.087125|19.459541|2.658001|2.196287|3.587044|2.822731|1.803710|1.645386|1.478902|1.434581|1.536757|1.726962|3.319487|1.854114|2.451766|2.245148|4.861199|0.113710|0.099524|0.085898|0.086047|0.100929|0.113914|0.086127|0.084663|0.076824|0.209554|0.219534|0.305697|0.500000| |1.678398|1.768885|1.666653|1.666152|2.068472|0.058930|2.205737|2.664919|2.970115|2.625084|20.103092|3.759337|3.793351|4.851844|7.778167|9.708412|6.653284|6.232880|0.114273|56.481680|17.626244|8.854213|10.961099|9.688004|4.727128|3.872649|3.055943|2.807120|3.090621|3.950365|7.496964|3.553312|4.719281|4.033346|2.179256|0.047456|0.047638|0.042567|0.042320|0.047123|0.046976|0.047540|0.046530|0.042339|0.057287|0.059413|0.074842|0.076600|0.500000| |1.655886|1.761134|1.693118|1.644356|2.051815|0.057169|2.226907|2.667738|2.971434|2.625033|20.095631|3.758232|3.793976|4.851447|7.773308|9.713866|6.651245|6.228704|0.114148|56.481601|17.626754|8.853895|10.958402|9.691444|4.727445|3.872498|3.055781|2.807050|3.090693|3.950701|7.498443|3.553027|4.718767|4.033076|2.178217|0.047094|0.046314|0.042100|0.042892|0.048291|0.048100|0.046247|0.046235|0.041848|0.057583|0.061425|0.072494|0.078724|0.303704|0.500000| |1.419881|1.477406|1.418315|1.391967|1.678331|0.047299|1.800478|2.095061|2.232434|2.011223|15.029938|2.603422|2.655083|3.217875|5.588403|5.456339|3.768435|4.060920|0.077927|32.036253|7.755985|9.422049|10.855067|26.044512|9.377295|5.754673|4.314720|4.092565|4.959469|7.735766|15.763631|4.531954|5.693336|5.066434|1.739112|0.040420|0.039993|0.036500|0.036459|0.039988|0.040279|0.039346|0.038800|0.035906|0.047724|0.049217|0.058493|0.061271|0.212641|0.212757|0.500000| |1.193572|1.252869|1.210441|1.210409|1.394599|0.039137|1.448250|1.622813|1.761284|1.667662|12.978541|2.120275|2.034248|2.247294|3.758908|3.657122|2.838004|3.364753|0.069437|26.650435|4.428397|6.829863|15.136575|9.458206|8.925479|17.851692|8.917163|5.627157|4.949174|5.647706|7.583903|9.796951|14.211904|8.836388|1.474539|0.033466|0.033568|0.031080|0.031476|0.034464|0.033889|0.034228|0.034158|0.031455|0.038206|0.039919|0.044849|0.046198|0.109738|0.109730|0.142589|0.500000| |0.997279|1.027173|0.998843|0.989318|1.120997|0.031480|1.170748|1.287991|1.346205|1.271698|9.504325|1.504971|1.494734|1.644943|2.878518|2.511659|1.845647|2.253500|0.045605|15.156059|2.498546|3.046810|5.398693|4.919166|4.922749|5.616630|8.942638|17.798565|8.887590|5.649467|7.471553|9.805316|8.847881|14.252924|1.155787|0.028156|0.028028|0.026216|0.026252|0.028141|0.028156|0.027890|0.027651|0.026037|0.031511|0.032259|0.035918|0.036926|0.067421|0.067418|0.092740|0.124201|0.500000| |1.077020|1.102620|1.070378|1.051128|1.209649|0.034028|1.279529|1.421822|1.468241|1.364636|10.031682|1.612174|1.635064|1.842443|3.288558|2.805936|1.998382|2.392617|0.047489|15.980544|2.780702|3.283003|5.382842|5.747446|5.614819|4.938012|5.687314|8.916778|17.709503|8.946554|12.773807|5.673459|6.053841|7.172886|1.234440|0.030628|0.030287|0.028198|0.028035|0.030003|0.030373|0.029620|0.029207|0.027615|0.034617|0.035150|0.039856|0.041190|0.076919|0.076922|0.117534|0.107450|0.213558|0.500000| 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