Version2.4 2021-05-26T02:27:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 08-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1Cc2c(sc(c2C(=O)[O-])NC(=O)CCCCC(=O)Nc3c(c4c(s3)CCC4)C(=O)[O-])C1 C02333545 RHF 6-31G(d) (6D,7F) C1Cc2c(sc(c2C(=O)[O-])NC(=O)CCCCC(=O)Nc3c(c4c(s3)CCC4)C(=O)[O-])C1 C01[X(C22H22N2O6S2)] 156 C1 532 O=C(Nc1sc2c(c1C(=O)[O-])CCC2)CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CCC2 O=C(Nc1sc2c(c1C(=O)[O-])CCC2)CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CCC2 [O-]C(=O)c1c2CCCc2sc1NC(=O)CCCCC(=O)Nc3sc4CCCc4c3C([O-])=O InChIKey=MTNZUHVTNIZVER-UHFFFAOYSA-L InChI=1S/C22H24N2O6S2/c25-15(23-19-17(21(27)28)11-5-3-7-13(11)31-19)9-1-2-10-16(26)24-20-18(22(29)30)12-6-4-8-14(12)32-20/h1-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2 InChI=1/C22H24N2O6S2/c25-15(23-19-17(21(27)28)11-5-3-7-13(11)31-19)9-1-2-10-16(26)24-20-18(22(29)30)12-6-4-8-14(12)32-20/h1-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/p-2/fC22H22N2O6S2/h23-24H/q-2 C1Cc2c(sc(c2C(=O)[O-])NC(=O)CCCCC(=O)Nc3c(c4c(s3)CCC4)C(=O)[O-])C1 C01[X(C22H22N2O6S2)] 156 C01 532 O=C(Nc1sc2c(c1C(=O)[O-])CCC2)CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CCC2 O=C(NC1=[C]([C]2=C(S1)CCC2)[C]([O])=O)CCCCC(=O)NC1=[C]([C]2=C(S1)CCC2)[C]([O])=O [O]C(=O)c1c2CCCc2sc1NC(=O)CCCCC(=O)Nc3sc4CCCc4c3C([O])=O InChIKey=YDONQYNVIWVWJR-UHFFFAOYSA-N InChI=1S/C22H22N2O6S2/c25-15(23-19-17(21(27)28)11-5-3-7-13(11)31-19)9-1-2-10-16(26)24-20-18(22(29)30)12-6-4-8-14(12)32-20/h1-10H2,(H,23,25)(H,24,26) InChI=1/C22H22N2O6S2/c25-15(23-19-17(21(27)28)11-5-3-7-13(11)31-19)9-1-2-10-16(26)24-20-18(22(29)30)12-6-4-8-14(12)32-20/h1-10H2,(H,23,25)(H,24,26)/f/h23-24H 3166.4602170805 -2199.1067458 1-A 40821.7727 125 407 532 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.79910 -91.79910 -20.36712 -20.36711 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0.5049 0.2599 0.2440 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 6 6 16 6 6 6 8 8 7 6 8 6 6 6 6 6 8 7 6 6 6 6 16 6 6 6 6 8 8 6 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 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 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 4257.5874 71235.7005 75364.9392 0.99999 -0.00428 -0.00000 0.00428 0.99999 0.00000 0.00000 -0.00000 1.00000 1 0.02034 0.00122 0.00115 0.42389 0.02533 0.02395 16.95 27.53 56.32 77.68 78.77 86.01 100.43 120.88 135.05 142.70 177.37 179.71 185.47 188.70 189.01 199.11 213.43 274.28 275.19 279.02 292.00 313.72 356.66 356.67 398.57 438.82 453.77 492.77 493.37 565.45 571.84 572.26 572.83 585.61 651.99 705.82 721.05 834.56 834.58 867.70 870.83 913.67 916.94 925.64 945.85 984.27 987.09 1044.00 1048.03 1131.42 1133.43 1137.35 1190.95 1193.78 1249.68 1250.23 1258.60 1270.53 1272.33 1302.09 1302.34 1333.64 1337.04 1384.85 1385.53 1392.37 1394.25 1420.84 1421.84 1444.12 1542.94 1551.92 1553.71 1566.88 1604.68 1611.12 1624.64 1637.47 1670.45 1672.06 1690.57 1739.98 1805.96 1807.30 1818.39 1818.55 1823.32 1874.14 1899.80 1912.52 1913.84 1926.18 1926.39 1989.25 2000.17 2012.21 2031.24 2045.02 2046.16 2084.44 2089.93 2100.75 2100.85 2119.58 2119.70 2135.99 2190.74 2191.32 2217.46 2242.37 2259.12 2266.54 2319.00 2321.26 2330.65 2334.70 2344.92 2345.12 2349.98 2365.15 2365.17 2372.78 2392.95 2393.12 2499.95 2507.99 2582.63 2584.03 2724.03 2724.64 2768.02 2770.00 4548.58 4548.61 4592.54 4592.55 4606.26 4607.80 4607.82 4608.30 4623.31 4623.37 4625.96 4634.85 4644.00 4644.95 4655.83 4655.87 4669.33 4704.11 4737.73 4737.75 5135.78 5135.92 0.447312 0.474481 0.475425 0.385907 -2198.659433 -2198.632265 -2198.631321 -2198.720838 3.002415D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE C1Cc2c(sc(c2C(=O)[O-])NC(=O)CCCCC(=O)Nc3c(c4c(s3)CCC4)C(=O)[O-])C1 C02333545 RHF 6-31G(d) (6D,10F) C1 474.091930 |X|Y|Z| 49.048743 195.459951 14.539476 51.849528 24 6 7 16 20 2 2 |36.858105| |12.270259|36.858105| |7.995314|12.659481|36.858105| |8.084910|8.114409|14.251667|36.858105| |4.668865|4.836123|7.430528|10.974469|388.023441| |4.193444|5.042467|8.306503|7.745250|77.176079|36.858105| |4.997027|7.021179|13.226304|8.156159|51.850427|14.024224|36.858105| |3.990893|5.654704|7.238160|5.033385|33.051697|7.435476|12.469120|36.858105| |3.200426|4.146546|5.149806|4.064152|29.533465|6.676538|8.086901|15.301220|73.516695| |4.186617|6.298504|6.612868|4.538189|27.516209|5.289730|8.158065|15.522681|15.204247|73.516695| |3.217196|3.759258|5.253984|4.974630|48.851882|13.718675|7.884841|6.355972|12.699280|8.049167|53.358707| |2.756781|3.056420|4.015868|4.094031|42.327859|7.759567|5.168134|4.389693|8.710537|6.097797|19.236181|36.858105| |2.757919|2.936806|3.820253|4.175022|46.948090|6.650158|4.517149|3.686035|6.889360|5.345965|11.512208|15.799524|73.516695| |2.297511|2.548839|3.159624|3.122450|28.724103|5.070894|3.967856|3.765331|7.951295|5.393733|10.771292|12.511888|14.131453|36.858105| |2.016351|2.171649|2.613419|2.659818|24.211280|3.812391|3.088494|2.905018|5.852907|4.351951|6.907355|7.473394|12.082203|12.473569|36.858105| |1.763804|1.902214|2.224234|2.224840|19.195396|3.032343|2.595800|2.544931|5.178898|3.901377|5.240890|4.872934|7.835686|7.497253|12.442295|36.858105| |1.589681|1.684932|1.938414|1.966597|16.762195|2.528404|2.195365|2.131419|4.215332|3.338060|4.140400|3.742708|6.489022|4.880870|7.497248|12.473571|36.858105| |1.429496|1.516338|1.714738|1.721917|14.255380|2.159138|1.926779|1.908452|3.773115|3.035145|3.459122|2.967269|5.075683|3.742713|4.872938|7.473411|12.511898|36.858105| |1.410583|1.509049|1.698351|1.683904|13.756158|2.124248|1.921297|1.939048|3.877803|3.091898|3.413831|2.855074|4.754853|3.650082|4.407577|6.796252|7.948939|15.799518|73.516695| |1.323851|1.390140|1.557677|1.575670|12.937126|1.917194|1.722657|1.695244|3.299428|2.725189|2.998175|2.541394|4.458875|3.041929|3.850450|5.074799|7.913610|14.132720|15.036367|53.358707| |1.211231|1.269825|1.406987|1.417336|11.444086|1.693574|1.544406|1.532302|2.968088|2.489693|2.609519|2.159140|3.776441|2.528412|3.032350|3.812408|5.070911|7.759628|11.822638|18.672675|36.858105| |1.136519|1.182708|1.302309|1.318605|10.583098|1.544397|1.414175|1.395851|2.675291|2.283216|2.344718|1.926768|3.415612|2.195356|2.595783|3.088480|3.967819|5.168106|8.030517|10.731972|14.024106|36.858105| |1.057726|1.101461|1.203306|1.212200|9.610650|1.406986|1.302315|1.295432|2.478535|2.134419|2.120175|1.714737|3.019281|1.938418|2.224234|2.613428|3.159622|4.015890|6.791665|7.151229|8.306501|13.226299|36.858105| |1.060656|1.111012|1.212208|1.212442|9.570391|1.417344|1.318620|1.324127|2.548871|2.183501|2.144679|1.721929|2.993618|1.966616|2.224857|2.659850|3.122473|4.094087|7.422453|6.771039|7.745239|8.156135|14.251698|36.858105| |1.163692|1.228402|1.351513|1.345842|10.713953|1.609341|1.488272|1.501324|2.925926|2.454041|2.476279|2.004688|3.439075|2.357223|2.699395|3.404786|4.039404|5.952532|11.737564|9.350683|10.852898|7.291451|7.430553|10.974492|388.023441| |0.985022|1.030832|1.116115|1.113154|8.694019|1.286483|1.207862|1.218545|2.335506|2.024566|1.928754|1.528831|2.654663|1.723764|1.907535|2.227748|2.519494|3.130500|5.782632|4.869312|4.811132|5.152601|7.992495|12.688745|45.558553|36.858105| |0.941739|0.979240|1.057729|1.060653|8.275076|1.211233|1.136528|1.138731|2.166241|1.896583|1.801915|1.429499|2.507701|1.589689|1.763807|2.016363|2.297513|2.756801|4.903045|4.378958|4.193443|4.997031|7.995318|8.084917|33.200868|12.257179|36.858105| |0.979236|1.015177|1.101459|1.111003|8.735194|1.269823|1.182712|1.175627|2.232967|1.949952|1.892136|1.516335|2.682742|1.684934|1.902210|2.171653|2.548833|3.056429|5.221055|5.116747|5.042466|7.021189|12.659476|8.114420|34.390278|7.629607|12.270268|36.858105| |1.138707|1.175607|1.295407|1.324092|10.675739|1.532269|1.395831|1.361682|2.586955|2.227840|2.307369|1.908406|3.447104|2.131369|2.544856|2.904935|3.765185|4.389550|6.552832|8.650791|7.435338|12.469115|7.238242|5.033401|33.051523|3.799363|3.990941|5.654810|36.858105| |1.218474|1.256009|1.394133|1.433687|11.703188|1.669493|1.504811|1.455145|2.763842|2.366219|2.526036|2.122292|3.877641|2.371022|2.912974|3.292072|4.472257|4.899329|6.889022|9.722026|6.676273|8.086801|5.149801|4.064115|29.532824|3.153960|3.200442|4.146590|15.301209|73.516695| |1.066802|1.096826|1.200584|1.228183|9.815822|1.400420|1.284288|1.253158|2.366243|2.063118|2.086429|1.707226|3.091807|1.877616|2.194462|2.447913|3.033876|3.429935|5.345918|6.162466|5.289700|8.158120|6.613036|4.538262|27.516350|3.693836|4.186733|6.298764|15.522716|15.204330|73.516695| |12.257178|7.629600|7.992490|12.688733|45.558501|4.811135|5.152607|3.799341|5.607060|6.566696|4.869302|3.130461|5.782491|2.519474|2.227719|1.907517|1.723744|1.528818|2.654648|1.928733|1.286473|1.207845|1.116105|1.113151|8.694034|1.028041|0.985016|1.030820|1.218509|2.335417|2.024501|36.858105| |17.528869|8.608672|5.796087|5.839902|27.269341|3.481476|4.052034|3.426220|5.003236|6.519285|3.785553|2.430340|4.334479|2.065847|1.836397|1.624033|1.475829|1.336371|2.346216|1.693155|1.143866|1.077381|1.006044|1.008411|7.829893|0.939859|0.900122|0.934961|1.080342|2.048748|1.805868|8.632624|0.500000| |17.535926|8.790847|6.497141|6.562923|29.998092|3.826951|4.466874|3.691476|5.362382|6.900838|4.104157|2.612666|4.649434|2.201246|1.943966|1.709750|1.546574|1.395217|2.448711|1.762416|1.187200|1.115526|1.039743|1.042667|8.119581|0.969521|0.928268|0.963831|1.117699|2.123336|1.863980|8.806345|0.302834|0.500000| |8.615471|17.619518|8.799662|6.008711|29.113715|4.485842|6.256212|5.753453|7.470431|12.511353|4.779476|2.860048|4.814757|2.443420|2.079969|1.845255|1.632788|1.480688|2.635194|1.846252|1.243966|1.157650|1.082134|1.095161|8.611139|1.018835|0.966557|0.998044|1.146005|2.168452|1.902345|5.641795|0.188178|0.223529|0.500000| |8.639550|17.531511|8.893343|6.359924|30.154479|4.509911|6.110838|5.376695|7.128374|11.114867|4.764623|2.874534|4.885914|2.439270|2.086283|1.843694|1.635977|1.480035|2.626119|1.848441|1.244296|1.159529|1.082458|1.093331|8.587136|1.016689|0.964701|0.998982|1.150678|2.180080|1.910950|6.178253|0.218500|0.175337|0.304912|0.500000| |3.047725|3.672205|4.909946|4.341912|37.391800|9.637542|7.676683|7.644165|18.604286|9.121601|25.594994|9.169279|10.701632|7.419961|4.678789|3.794456|2.952301|2.525385|4.527187|2.955261|1.905318|1.702634|1.550918|1.583120|13.070325|1.429003|1.326369|1.382872|1.656416|3.194737|2.664342|3.239476|0.073921|0.079769|0.098088|0.096473|0.500000| |2.259161|2.523108|3.093824|2.994334|26.494151|4.783963|3.913991|3.865295|8.410913|5.539437|9.811450|8.951422|10.967396|17.518588|8.804652|6.849967|4.531114|3.645362|6.511237|4.018516|2.487600|2.152321|1.918247|1.964115|16.814045|1.728479|1.587755|1.667679|2.066434|4.041019|3.245307|2.429007|0.056240|0.060920|0.068496|0.066483|0.208074|0.500000| |2.245443|2.527991|3.094402|2.990898|26.448256|4.786869|3.920586|3.880111|8.447112|5.562724|9.806602|8.950541|10.966056|17.518605|8.803632|6.844557|4.528965|3.642717|6.505067|4.016064|2.486698|2.152515|1.917557|1.962151|16.791734|1.728349|1.582334|1.668464|2.068067|4.044015|3.249118|2.430936|0.056589|0.059172|0.067264|0.068482|0.208448|0.305125|0.500000| |2.009446|2.145928|2.576640|2.663566|24.482468|3.703909|2.991032|2.765142|5.448990|4.178488|6.441051|6.882215|12.409749|8.885362|17.546671|8.820174|6.868170|4.536777|7.122429|5.096420|2.957591|2.573745|2.194610|2.169657|18.414688|1.863637|1.735705|1.888457|2.570847|5.289639|3.952013|2.247791|0.051149|0.053337|0.056421|0.057737|0.118326|0.173467|0.210854|0.500000| |2.019793|2.143450|2.577067|2.666987|24.531794|3.704067|2.988928|2.760184|5.439684|4.169123|6.444974|6.887631|12.426114|8.886088|17.546932|8.820804|6.869689|4.538822|7.125805|5.098921|2.957891|2.572591|2.194989|2.171594|18.436436|1.863257|1.742422|1.886855|2.567086|5.281732|3.944384|2.247023|0.050904|0.054620|0.057153|0.056537|0.118280|0.210773|0.173465|0.305381|0.500000| |1.742439|1.886876|2.195011|2.171605|18.436400|2.957907|2.572625|2.567166|5.281983|3.944512|5.098927|4.538829|7.125930|6.869698|8.820811|17.546914|8.886087|6.887623|12.425479|6.444979|3.704050|2.988903|2.577057|2.666987|24.531901|2.247027|2.019789|2.143442|2.760119|5.439448|4.169038|1.863264|0.044459|0.047285|0.051399|0.050539|0.105247|0.205863|0.170541|0.173129|0.210172|0.500000| |1.735692|1.888451|2.194598|2.169625|18.414234|2.957569|2.573755|2.570930|5.289965|3.952138|5.096419|4.536769|7.122301|6.868176|8.820171|17.546680|8.885362|6.882256|12.410449|6.441070|3.703968|2.991044|2.576684|2.663646|24.483555|2.247862|2.009487|2.145957|2.765073|5.448672|4.178407|1.863606|0.044620|0.046443|0.050862|0.051388|0.105267|0.170672|0.205617|0.210160|0.173128|0.305381|0.500000| |1.582313|1.668451|1.917540|1.962115|16.791303|2.486681|2.152516|2.068113|4.044198|3.249184|4.016063|3.642714|6.504970|4.528972|6.844573|8.803639|17.518576|8.950540|10.966463|9.806579|4.786939|3.920570|3.094428|2.990957|26.449169|2.430983|2.245465|2.528002|3.879930|8.446247|5.562504|1.728311|0.040970|0.042522|0.044579|0.045225|0.078527|0.111558|0.119824|0.205618|0.170541|0.173465|0.210853|0.500000| |1.587753|1.667681|1.918247|1.964104|16.813867|2.487597|2.152331|2.066474|4.041160|3.245368|4.018504|3.645349|6.511294|4.531100|6.849929|8.804635|17.518620|8.951428|10.966981|9.811484|4.783907|3.913913|3.093771|2.994295|26.493999|2.428981|2.259126|2.523067|3.865140|8.410385|5.539227|1.728467|0.040853|0.043175|0.044947|0.044650|0.078536|0.119888|0.111558|0.170671|0.205861|0.210773|0.173467|0.305125|0.500000| |1.326359|1.382867|1.550911|1.583103|13.070116|1.905309|1.702635|1.656444|3.194838|2.664386|2.955254|2.525377|4.527169|2.952295|3.794443|4.678776|7.419924|9.169227|10.701602|25.594849|9.637499|7.676474|4.909876|4.341884|37.391948|3.239459|3.047700|3.672157|7.643592|18.601439|9.121131|1.428983|0.034637|0.036036|0.037342|0.037467|0.058716|0.078536|0.078526|0.105266|0.105248|0.118281|0.118325|0.208441|0.208078|0.500000| |0.974700|1.021630|1.103863|1.097238|8.535695|1.268195|1.195489|1.211696|2.325331|2.017331|1.900080|1.497487|2.587970|1.688761|1.849619|2.157453|2.395541|2.952239|5.569696|4.445013|4.208405|4.289306|5.922618|8.723743|41.160774|17.515119|8.644318|5.644473|3.281727|4.997048|5.643021|1.013331|0.025822|0.026708|0.028143|0.027961|0.039268|0.047471|0.046988|0.049746|0.050305|0.061350|0.060349|0.063339|0.064475|0.081757|0.500000| |0.971562|1.018440|1.100444|1.095379|8.529155|1.264429|1.190654|1.204446|2.308331|2.005031|1.892888|1.494336|2.588996|1.682254|1.848259|2.150685|2.401915|2.952546|5.508711|4.493230|4.280976|4.465329|6.286472|8.827716|40.228169|17.475328|8.646596|6.178795|3.419741|5.153161|5.929274|1.012541|0.025803|0.026502|0.027940|0.027996|0.039045|0.046651|0.047274|0.050477|0.049708|0.059802|0.061161|0.065116|0.063459|0.083210|0.302877|0.500000| |0.928266|0.963833|1.039743|1.042660|8.119485|1.187197|1.115530|1.117719|2.123389|1.864019|1.762413|1.395211|2.448697|1.546574|1.709743|1.943970|2.201238|2.612683|4.649484|4.104158|3.826955|4.466888|6.497151|6.562927|29.998151|8.806340|17.535926|8.790850|3.691528|5.362426|6.901030|0.969512|0.024631|0.025488|0.026482|0.026316|0.036036|0.043175|0.042522|0.046443|0.047284|0.054620|0.053338|0.059173|0.060919|0.079769|0.225582|0.175702|0.500000| |0.900123|0.934967|1.006049|1.008409|7.829850|1.143871|1.077392|1.080367|2.048814|1.805915|1.693166|1.336377|2.346219|1.475840|1.624040|1.836411|2.065853|2.430356|4.334551|3.785549|3.481474|4.052034|5.796087|5.839904|27.269360|8.632620|17.528872|8.608685|3.426256|5.003262|6.519451|0.939855|0.023961|0.024631|0.025633|0.025641|0.034638|0.040853|0.040971|0.044620|0.044459|0.050904|0.051150|0.056590|0.056240|0.073921|0.189525|0.219890|0.302834|0.500000| |0.964698|0.998983|1.082459|1.093325|8.587057|1.244298|1.159536|1.150701|2.180147|1.910991|1.848450|1.480040|2.626116|1.635986|1.843701|2.086293|2.439274|2.874541|4.885990|4.764599|4.509907|6.110828|8.893329|6.359934|30.154527|6.178261|8.639552|17.531504|5.376770|7.128439|11.115269|1.016679|0.025641|0.026316|0.027220|0.027377|0.037467|0.044650|0.045225|0.051388|0.050539|0.056537|0.057738|0.068483|0.066482|0.096472|0.129584|0.158766|0.175337|0.218500|0.500000| 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