Version2.4 2021-05-26T08:31:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 06-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCc1ccc(cc1)S(=O)(=O)c2cnc(nc2[O-])SCC(=O)Nc3ccc(cc3)Cl C17271398 RHF 6-31G(d) (6D,7F) CCCCc1ccc(cc1)S(=O)(=O)c2cnc(nc2[O-])SCC(=O)Nc3ccc(cc3)Cl C01[X(C22H21Cl1N3O4S2)] 153 C1 534 CCCCc1ccc(cc1)S(=O)(=O)c1cnc(nc1[O-])SCC(=O)Nc1ccc(cc1)Cl CCCCc1ccc(cc1)S(=O)(=O)c1cnc(nc1[O-])SCC(=O)Nc1ccc(cc1)Cl CCCCc1ccc(cc1)[S](=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2[O-] InChIKey=HKXAEAUIKFIDDD-UHFFFAOYSA-M InChI=1S/C22H22ClN3O4S2/c1-2-3-4-15-5-11-18(12-6-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-9-7-16(23)8-10-17/h5-13H,2-4,14H2,1H3,(H,25,27)(H,24,26,28)/p-1 InChI=1/C22H22ClN3O4S2/c1-2-3-4-15-5-11-18(12-6-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-9-7-16(23)8-10-17/h5-13H,2-4,14H2,1H3,(H,25,27)(H,24,26,28)/p-1/fC22H21ClN3O4S2/h25H/q-1 CCCCc1ccc(cc1)S(=O)(=O)c2cnc(nc2[O-])SCC(=O)Nc3ccc(cc3)Cl C01[X(C22H21Cl1N3O4S2)] 153 C01 534 CCCCc1ccc(cc1)S(=O)(=O)c1cnc(nc1[O-])SCC(=O)Nc1ccc(cc1)Cl CCCC[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)[C]1[CH][N][C]([N][C]1=O)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)Cl CCCC[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)[C]2[CH][N][C]([N]C2=O)SCC(=O)N[C]3[CH][CH][C](Cl)[CH][CH]3 InChIKey=AIORFHPAQPHVDH-UHFFFAOYSA-N InChI=1S/C22H21ClN3O4S2/c1-2-3-4-15-5-11-18(12-6-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-9-7-16(23)8-10-17/h5-13H,2-4,14H2,1H3,(H,25,27) InChI=1/C22H21ClN3O4S2/c1-2-3-4-15-5-11-18(12-6-15)32(29,30)19-13-24-22(26-21(19)28)31-14-20(27)25-17-9-7-16(23)8-10-17/h5-13H,2-4,14H2,1H3,(H,25,27)/f/h25H 3342.6037680079 -2562.6598092 1-A 36850.6589 128 406 534 |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|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| -104.77197 -92.06341 -91.84423 -20.47109 -20.42394 -20.41918 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43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 6 6 16 8 8 6 6 7 6 7 6 8 16 6 6 8 7 6 6 6 6 6 6 17 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 15.99491 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 9720.3018 60126.1251 67023.3898 0.99981 0.01951 -0.00306 -0.01951 0.99981 -0.00057 0.00304 0.00063 1.00000 1 0.00891 0.00144 0.00129 0.18567 0.03002 0.02693 8.08 21.24 24.86 30.73 41.95 53.61 61.59 70.04 82.81 104.32 111.59 121.30 150.55 162.84 179.64 214.50 225.91 254.16 265.67 283.29 293.79 344.98 346.60 375.47 383.19 415.00 450.07 470.03 509.86 526.67 538.72 571.80 580.47 597.27 648.16 657.80 662.31 670.60 688.07 709.28 741.65 812.20 825.87 831.30 877.01 892.33 915.56 960.81 988.90 1002.41 1009.84 1029.81 1075.60 1127.33 1132.01 1142.30 1154.42 1166.11 1190.98 1234.39 1246.92 1280.00 1308.86 1332.08 1343.02 1362.89 1374.07 1379.91 1419.84 1456.41 1457.96 1519.87 1540.84 1552.46 1557.52 1574.43 1589.95 1591.00 1596.88 1600.52 1611.11 1629.41 1639.66 1693.17 1702.19 1722.29 1730.41 1737.10 1755.30 1783.46 1820.94 1830.77 1873.23 1877.86 1882.43 1883.18 1891.79 1901.30 1919.02 1956.70 2004.02 2014.33 2020.84 2057.50 2072.13 2085.98 2088.65 2110.60 2135.05 2158.80 2233.55 2233.87 2238.84 2251.21 2252.97 2293.81 2346.66 2350.75 2354.19 2365.35 2370.52 2384.13 2409.41 2415.23 2459.73 2541.60 2554.66 2577.85 2596.27 2605.24 2693.07 2852.54 4579.04 4592.51 4600.31 4605.03 4609.91 4632.29 4667.71 4681.91 4690.53 4691.24 4754.96 4814.27 4821.17 4828.25 4882.74 4888.32 4894.03 4909.82 4959.35 4989.82 5562.61 0.431845 0.460751 0.461695 0.363976 -2562.227964 -2562.199058 -2562.198114 -2562.295833 3.277511D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CCCCc1ccc(cc1)S(=O)(=O)c2cnc(nc2[O-])SCC(=O)Nc3ccc(cc3)Cl C17271398 RHF 6-31G(d) (6D,10F) C1 490.066203 |X|Y|Z| 68.175734 30.549860 176.831381 71.680242 23 6 7 16 18 3 2 |36.858105| |12.463021|36.858105| |7.471869|12.454057|36.858105| |4.856657|7.453724|12.408891|36.858105| |3.742014|4.876031|7.496198|12.586318|36.858105| |3.283672|4.037557|5.670040|7.545570|13.698732|36.858105| |2.718648|3.168243|4.162150|5.007385|7.879017|13.766642|36.858105| |2.526175|2.902130|3.752555|4.434081|6.845171|7.970619|13.739837|36.858105| |2.712577|3.163609|4.152841|5.010980|7.895651|6.891921|7.919800|13.753545|36.858105| |3.272126|4.026363|5.641597|7.545959|13.707357|7.971048|6.870358|7.955290|13.760335|36.858105| |2.071296|2.294994|2.804358|3.135512|4.175307|4.719542|6.919925|10.703457|6.957119|4.727088|388.023441| |1.998373|2.185415|2.639411|2.883087|3.704593|3.845544|4.950696|7.365076|6.587099|4.469342|93.522835|73.516695| |2.017395|2.195046|2.658096|2.872745|3.687781|4.384939|6.354839|7.345893|5.031142|3.870870|94.137295|13.683717|73.516695| |1.845928|2.059872|2.438912|2.794646|3.560120|3.973078|5.326454|6.736042|5.198811|3.917324|77.758709|13.168887|12.858318|36.858105| |1.690974|1.872796|2.175751|2.466915|3.029586|3.207210|3.965373|4.946510|4.389947|3.416676|50.263554|11.892627|9.135584|13.873256|36.858105| |1.551021|1.715164|1.954684|2.216160|2.635531|2.772607|3.283097|3.821869|3.501171|2.898449|34.258061|8.135014|6.974678|8.007828|14.383331|53.358707| |1.541444|1.712257|1.941799|2.219186|2.619683|2.822340|3.326480|3.660370|3.259502|2.780572|31.086965|6.845806|6.687243|7.278877|8.578881|19.459954|36.858105| |1.635514|1.827838|2.088525|2.408588|2.877443|3.219256|3.879894|4.079348|3.454224|2.963939|33.723551|6.841009|7.493365|7.987490|7.057335|10.901740|14.757924|53.358707| |1.811869|2.034007|2.380520|2.760098|3.441855|4.009510|5.252184|5.589583|4.314889|3.543889|48.562261|8.622050|10.454507|13.118891|7.814778|9.185465|8.276791|18.771918|36.858105| |1.923735|2.168790|2.555340|2.971401|3.723537|4.639831|6.251586|5.767381|4.250608|3.625219|43.983254|7.621351|10.687424|8.081137|5.343841|6.425462|5.584653|11.461141|15.701870|73.516695| |1.371322|1.512821|1.678528|1.897746|2.160330|2.286159|2.574090|2.745822|2.541592|2.263041|22.064162|5.095486|4.973441|4.328153|4.984200|9.999820|10.664674|9.772917|4.822427|6.891687|388.023441| |1.368467|1.512809|1.667350|1.889071|2.124614|2.293306|2.548107|2.593270|2.360579|2.154223|20.047033|4.471339|4.696864|3.757866|3.850564|6.544095|6.971085|9.403649|4.634753|7.210120|74.962542|36.858105| |1.249876|1.372685|1.491630|1.672408|1.841529|1.962709|2.131667|2.155458|2.000570|1.859361|16.387191|3.743402|3.890167|2.900301|2.999087|4.931977|4.606818|6.069937|3.388832|5.503583|49.038693|12.579175|36.858105| |1.184080|1.295042|1.400820|1.561576|1.709668|1.798247|1.942394|1.988174|1.872885|1.742843|15.159875|3.538798|3.578383|2.645146|2.812752|4.666774|4.115067|5.136844|2.963794|4.773272|45.706243|7.916279|15.937305|73.516695| |1.232085|1.351132|1.458873|1.629984|1.776021|1.906777|2.047573|2.026275|1.873251|1.764289|15.134594|3.427973|3.659119|2.598896|2.600741|4.084147|3.721398|5.237458|3.075193|5.222114|33.847816|7.967246|13.863522|14.952379|53.358707| |1.145878|1.249446|1.335441|1.478998|1.589286|1.693291|1.794076|1.769530|1.653093|1.573830|13.094965|3.002704|3.188389|2.182261|2.187882|3.369276|2.933635|4.083744|2.512692|4.330668|25.746493|5.064697|7.604008|11.601550|18.526204|36.858105| |1.073969|1.166183|1.240892|1.366982|1.461843|1.539898|1.625596|1.620392|1.531367|1.459481|12.023730|2.801520|2.913520|1.986308|2.027823|3.135653|2.653113|3.575390|2.225756|3.792957|23.735153|4.212664|6.253773|11.731729|10.520297|13.677915|36.858105| |1.009631|1.091201|1.152796|1.261219|1.336291|1.402519|1.468192|1.457663|1.384594|1.329477|10.740073|2.516093|2.618007|1.739667|1.767680|2.685942|2.225151|3.015765|1.927289|3.322092|19.109860|3.235749|4.303994|8.008179|6.984970|7.924725|13.756903|36.858105| |1.004366|1.083923|1.140897|1.244707|1.311700|1.382403|1.439233|1.414313|1.339517|1.293800|10.339563|2.409285|2.541009|1.656046|1.659367|2.483419|2.056510|2.842950|1.844789|3.231037|17.049376|2.915688|3.668514|6.441723|6.206414|6.852246|7.933475|13.801179|36.858105| |1.061433|1.148640|1.211744|1.325912|1.399611|1.488099|1.549963|1.508067|1.416815|1.369708|10.981086|2.530268|2.713271|1.761663|1.740940|2.590434|2.174993|3.072911|1.994789|3.537761|17.715326|3.149789|3.880612|6.406153|7.072028|7.882869|6.854316|7.956683|13.791324|36.858105| |1.136992|1.237142|1.315364|1.450545|1.545968|1.655491|1.738848|1.690475|1.575231|1.513170|12.364298|2.820862|3.046540|2.019183|1.987566|2.986276|2.569318|3.672234|2.331798|4.124641|21.210092|4.030369|5.136600|7.901340|10.871086|13.668817|7.942885|6.917409|7.987987|13.796914|36.858105| |0.929317|0.997189|1.042106|1.128024|1.178726|1.235573|1.277251|1.254470|1.195549|1.161560|9.127599|2.142743|2.250947|1.437703|1.440289|2.129565|1.730495|2.386080|1.579286|2.779458|14.021378|2.300585|2.752548|4.910121|4.374800|4.205806|4.749927|7.012581|10.889775|7.017428|4.765548|448.794386| |17.535749|8.775342|6.773104|4.490595|3.628305|3.330264|2.772019|2.530548|2.649282|3.123774|14.850750|3.548268|3.680527|1.847882|1.679816|2.092972|1.533846|2.228308|1.822493|3.471726|9.681313|1.365326|1.245772|2.092193|1.677071|1.145919|1.071161|1.007497|1.004756|1.064661|1.140683|7.464206|0.500000| |17.534900|8.774843|6.772567|4.490413|3.627785|3.135047|2.655061|2.529736|2.763359|3.315515|14.851916|3.642946|3.598533|1.842639|1.699206|2.111707|1.527531|2.189382|1.783705|3.333890|9.646641|1.340959|1.224054|2.069275|1.633897|1.115657|1.049257|0.985712|0.977359|1.029386|1.102410|7.261866|0.301818|0.500000| |17.537188|8.764014|5.451651|4.032980|3.169281|2.826931|2.383847|2.227700|2.379625|2.819391|13.238302|3.202501|3.226205|1.685255|1.556552|1.961399|1.435940|2.066331|1.663291|3.127966|9.180662|1.292381|1.188902|2.007425|1.600031|1.099194|1.032982|0.974958|0.971672|1.025251|1.093412|7.247653|0.301531|0.301526|0.500000| |8.860865|17.505194|8.854712|6.858074|4.548662|3.971606|3.093935|2.766000|2.933727|3.649270|15.680199|3.678072|3.779657|2.012581|1.822865|2.291404|1.699844|2.488381|2.023184|3.874060|10.740913|1.528921|1.391261|2.324737|1.877177|1.278157|1.188798|1.114271|1.111597|1.182414|1.272710|8.213103|0.210686|0.172953|0.212642|0.500000| |8.860634|17.503848|8.853712|6.857731|4.547714|3.654105|2.934824|2.764955|3.089779|3.963367|15.681565|3.783059|3.691616|2.005867|1.847546|2.315889|1.691330|2.434902|1.970876|3.686509|10.694021|1.495176|1.361420|2.293649|1.817628|1.236850|1.159275|1.085216|1.075087|1.134966|1.220547|7.947663|0.172956|0.210670|0.212640|0.303968|0.500000| |6.861820|8.846115|17.515185|8.849765|6.895388|5.093714|4.004876|3.820884|4.420009|6.028927|20.462365|4.954940|4.798326|2.452178|2.209797|2.678861|1.926100|2.785745|2.336006|4.382431|11.805096|1.626136|1.454328|2.441235|1.922675|1.292688|1.207044|1.120771|1.104777|1.168046|1.266701|8.108176|0.168973|0.203546|0.140216|0.173581|0.211389|0.500000| |6.861838|8.846622|17.517556|8.850335|6.898132|6.079120|4.439854|3.823393|3.995994|5.067693|20.458274|4.725707|4.996154|2.464387|2.167899|2.641146|1.938664|2.866553|2.424418|4.707589|11.868117|1.669779|1.490843|2.478785|1.993519|1.340032|1.240452|1.152841|1.144483|1.219923|1.325259|8.390423|0.203559|0.168958|0.140219|0.211428|0.173578|0.304192|0.500000| |4.535122|6.865061|8.851149|17.527334|8.914149|7.139116|4.728053|3.988883|4.221744|5.682130|20.741431|4.675728|4.840882|2.679323|2.355574|2.924464|2.191813|3.278596|2.732558|5.328873|13.458396|1.920218|1.705909|2.815071|2.285943|1.526935|1.403499|1.296957|1.286874|1.378351|1.508485|9.358048|0.119643|0.111272|0.108579|0.207261|0.171235|0.173770|0.211772|0.500000| |4.534872|6.863870|8.851330|17.524939|8.911049|5.669800|4.212626|3.986709|4.733350|7.157747|20.748360|4.898367|4.660589|2.663904|2.409903|2.976205|2.173822|3.159286|2.607852|4.870124|13.367213|1.854652|1.651787|2.760430|2.180782|1.457902|1.355604|1.251744|1.231122|1.304719|1.423670|8.970709|0.111270|0.119643|0.108569|0.171186|0.207214|0.211814|0.173777|0.303766|0.500000| |3.377753|4.153946|5.571446|7.003067|8.908754|17.693475|8.955718|5.665148|4.959989|5.656465|27.759787|5.728719|6.809340|3.433921|2.816803|3.402085|2.592175|4.058090|3.611865|7.639685|15.282717|2.207474|1.909674|3.097330|2.563240|1.683572|1.524027|1.395085|1.385956|1.500618|1.664961|9.971400|0.097300|0.086926|0.081264|0.119052|0.101494|0.130619|0.176464|0.213815|0.143743|0.500000| |2.472985|2.815959|3.544089|4.081447|5.616526|8.885800|17.794454|8.949141|5.652149|4.956900|47.095701|8.086603|12.635780|5.375419|3.897344|4.457875|3.411905|5.611502|5.736033|13.594223|18.729952|2.666283|2.216399|3.553234|2.923178|1.873590|1.682660|1.517261|1.493391|1.619578|1.825786|10.603129|0.071031|0.066678|0.060987|0.077750|0.072177|0.093888|0.107247|0.111944|0.096986|0.214862|0.500000| |2.468607|2.812816|3.539006|4.083912|5.624191|4.965012|5.647738|8.944843|17.756718|8.895227|47.482994|13.670665|8.314441|5.128305|4.683992|5.000500|3.273997|4.531283|4.025941|6.716314|18.235689|2.313953|1.970304|3.316950|2.483585|1.613386|1.507769|1.362805|1.310584|1.376388|1.526102|9.404448|0.066566|0.070853|0.060897|0.072153|0.077665|0.106924|0.093759|0.097128|0.112049|0.107697|0.124541|0.500000| |3.356044|4.131651|5.523900|6.995706|8.904326|5.654116|4.948500|5.656957|8.941132|17.689774|27.823879|6.977680|5.787636|3.369908|3.079489|3.632236|2.534283|3.592837|3.046086|5.433261|15.035963|1.997570|1.747809|2.941280|2.253932|1.488835|1.392039|1.273535|1.237297|1.302217|1.429680|8.962751|0.086381|0.096513|0.080857|0.101197|0.118534|0.173884|0.129605|0.144021|0.214652|0.124137|0.107555|0.214977|0.500000| |1.683328|1.850541|2.149267|2.402248|2.932616|3.021299|3.666458|4.714024|4.430170|3.403195|48.042003|14.087332|8.643897|8.980648|17.734203|12.678799|5.959774|6.871929|5.575087|7.588286|29.209674|3.214957|2.616987|4.456079|3.118714|1.967325|1.848700|1.629705|1.530713|1.593739|1.796464|10.780059|0.046308|0.047420|0.043006|0.049555|0.050915|0.061552|0.059192|0.062817|0.065669|0.073310|0.097874|0.139820|0.086901|0.500000| |1.371832|1.509898|1.670237|1.878789|2.123833|2.331975|2.626855|2.642227|2.354440|2.135875|20.813698|4.559385|5.015170|3.886307|3.842922|6.277064|6.644816|9.964940|4.966029|7.886863|56.521999|17.610270|8.916023|10.880284|9.873550|4.787441|3.894153|3.069595|2.835212|3.121351|4.004153|18.083620|0.038247|0.037308|0.035912|0.042425|0.041163|0.045198|0.046883|0.053116|0.050702|0.062718|0.078037|0.063659|0.054549|0.088669|0.500000| |1.453226|1.621674|1.789937|2.056557|2.313928|2.505126|2.758123|2.768234|2.520419|2.323664|20.682868|4.546817|4.792142|3.867611|3.828139|6.258677|6.617597|9.920068|4.948804|7.892955|56.489644|17.604030|8.931030|10.974819|9.770193|4.764760|3.893865|3.068791|2.829492|3.107555|3.976591|18.058238|0.040195|0.039378|0.038092|0.045738|0.044553|0.048148|0.049652|0.058538|0.056114|0.067164|0.079802|0.067736|0.059579|0.088368|0.305690|0.500000| |1.289982|1.418515|1.536663|1.722473|1.882850|2.046791|2.203159|2.149667|1.963868|1.851588|15.959953|3.556868|3.890646|2.740851|2.673013|4.121305|3.816663|5.665711|3.340815|5.806300|32.225837|7.877288|9.450749|10.895339|26.054259|9.369274|5.746491|4.293341|4.093432|4.931062|7.667183|23.995523|0.035942|0.034793|0.034119|0.040367|0.038770|0.041125|0.043045|0.049590|0.046713|0.056522|0.064878|0.052612|0.047902|0.064841|0.221812|0.216762|0.500000| |1.071415|1.163580|1.241072|1.368315|1.468888|1.539215|1.631448|1.643853|1.560423|1.479411|12.289147|2.885696|2.953805|2.046579|2.124617|3.337094|2.805769|3.679387|2.267229|3.800824|26.165695|4.437781|6.848740|15.244825|9.537212|8.911512|17.833432|8.938184|5.657124|4.951308|5.652308|31.545784|0.029619|0.029171|0.028593|0.032813|0.032211|0.033675|0.034365|0.038807|0.037821|0.042011|0.046672|0.042970|0.039298|0.053915|0.110347|0.110640|0.143289|0.500000| 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