Version2.1 2021-01-14T09:04:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 17-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)n2c(=O)c3c4c(sc3nc2SCC(=O)NC(=O)NCCOC)CCC4 C09965967 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)n2c(=O)c3c4c(sc3nc2SCC(=O)NC(=O)NCCOC)CCC4 C01[X(C23H26N4O4S2)] 171 C1 555 COCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1C)C)CCC3 COCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1C)C)CCC3 COCCNC(=O)NC(=O)CSC1=Nc2sc3CCCc3c2C(=O)N1c4ccc(C)cc4C InChIKey=UPSRRYXQZZGDRH-UHFFFAOYSA-N InChI=1S/C23H26N4O4S2/c1-13-7-8-16(14(2)11-13)27-21(29)19-15-5-4-6-17(15)33-20(19)26-23(27)32-12-18(28)25-22(30)24-9-10-31-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,24,25,28,30) InChI=1/C23H26N4O4S2/c1-13-7-8-16(14(2)11-13)27-21(29)19-15-5-4-6-17(15)33-20(19)26-23(27)32-12-18(28)25-22(30)24-9-10-31-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,24,25,28,30)/f/h24-25H Cc1ccc(c(c1)C)n2c(=O)c3c4c(sc3nc2SCC(=O)NC(=O)NCCOC)CCC4 C01[X(C23H26N4O4S2)] 171 C01 555 COCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1C)C)CCC3 COCCNC(=O)NC(=O)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1[C]1[CH][CH][C]([CH][C]1C)C)CCC3 COCCNC(=O)NC(=O)CS[C]1[N][C]2SC3=C(CCC3)[C]2C(=O)N1[C]4[CH][CH][C](C)[CH][C]4C InChIKey=UPSRRYXQZZGDRH-UHFFFAOYSA-N InChI=1S/C23H26N4O4S2/c1-13-7-8-16(14(2)11-13)27-21(29)19-15-5-4-6-17(15)33-20(19)26-23(27)32-12-18(28)25-22(30)24-9-10-31-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,24,25,28,30) InChI=1/C23H26N4O4S2/c1-13-7-8-16(14(2)11-13)27-21(29)19-15-5-4-6-17(15)33-20(19)26-23(27)32-12-18(28)25-22(30)24-9-10-31-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,24,25,28,30)/f/h24-25H 3592.9499616470 -2198.4266353 1-A 26058.1205 128 427 555 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97637 -91.97348 -20.57976 -20.55417 -20.53377 -20.53078 -15.63839 -15.61755 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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 55 56 57 58 59 6 6 6 6 6 6 6 6 7 6 8 6 6 6 16 6 7 6 16 6 6 8 7 6 8 7 6 6 8 6 6 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 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 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 1.00783 1.00783 1.00783 14154.0227 33530.7026 45916.3848 0.99990 0.01424 0.00020 -0.01424 0.99990 0.00067 -0.00019 -0.00067 1.00000 1 0.00612 0.00258 0.00189 0.12751 0.05382 0.03930 11.55 23.93 34.47 36.65 48.85 59.65 61.38 67.66 74.05 91.51 102.81 121.39 150.75 154.30 182.63 187.60 199.56 204.11 207.35 214.96 224.93 241.45 309.20 314.69 321.72 326.45 338.54 346.18 371.82 420.34 439.31 444.55 468.58 532.47 537.60 558.98 564.43 590.50 613.43 653.43 708.47 739.15 752.97 772.64 795.82 827.78 838.35 867.65 874.87 891.09 902.81 909.66 931.41 987.30 1014.54 1016.52 1054.00 1089.81 1116.50 1139.25 1195.66 1210.92 1241.27 1262.29 1288.34 1294.04 1302.88 1346.42 1353.23 1391.17 1403.79 1422.88 1424.76 1429.95 1466.28 1470.43 1540.06 1556.84 1561.12 1582.02 1585.27 1591.79 1602.08 1618.92 1673.06 1678.87 1686.02 1689.69 1754.42 1755.08 1780.10 1786.56 1817.69 1832.59 1842.88 1844.07 1850.34 1870.40 1875.44 1886.69 1930.02 1935.25 1935.75 1951.79 1957.41 1980.22 1997.39 2026.75 2041.75 2060.80 2089.12 2094.26 2122.69 2130.44 2137.71 2204.16 2247.82 2252.00 2263.73 2274.17 2275.30 2301.61 2346.15 2349.22 2351.69 2353.55 2355.28 2363.67 2365.08 2367.22 2377.16 2383.35 2390.15 2410.58 2417.38 2425.45 2431.34 2450.63 2493.61 2560.24 2569.25 2616.09 2815.80 2854.66 2963.45 4572.57 4591.47 4608.60 4612.75 4624.24 4625.93 4627.63 4646.82 4652.09 4656.36 4672.27 4694.18 4699.83 4703.40 4712.11 4723.91 4726.28 4737.88 4762.46 4772.20 4773.95 4829.00 4843.88 4873.28 5544.93 5565.24 0.504988 0.536467 0.537411 0.435562 -2197.921648 -2197.890169 -2197.889224 -2197.991073 3.416032D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE Cc1ccc(c(c1)C)n2c(=O)c3c4c(sc3nc2SCC(=O)NC(=O)NCCOC)CCC4 C09965967 RHF 6-31G(d) (6D,10F) C1 486.139549 |X|Y|Z| 86.120823 133.988098 26.238892 67.149064 18 6 7 16 15 2 1 |36.858105| |12.612409|36.858105| |7.548251|13.743154|36.858105| |5.021501|7.933308|13.769361|36.858105| |4.444336|6.861692|7.949509|13.800969|36.858105| |5.000868|7.827023|6.813292|7.890104|13.679273|36.858105| |7.565876|13.692436|7.980997|6.936051|8.017878|13.744968|36.858105| |3.785685|4.995736|4.425339|5.007153|7.517958|12.624033|7.564911|36.858105| |3.324220|4.513667|5.139712|7.839577|13.187512|7.743134|5.135869|6.541961|53.358707| |2.931533|3.795241|4.217017|5.796481|7.822526|5.872247|4.258616|5.569364|18.350480|36.858105| |3.085256|3.975617|4.329085|5.612953|7.076826|5.838902|4.444100|5.417709|11.416886|15.924382|73.516695| |2.411149|2.973526|3.264957|4.212110|5.130932|4.206120|3.267835|4.284767|10.872877|13.185123|14.368999|36.858105| |2.099539|2.503081|2.703553|3.299093|3.793042|3.309822|2.712498|3.436794|6.859113|7.312741|11.055676|13.244661|36.858105| |1.867945|2.187318|2.351776|2.813349|3.165772|2.807968|2.350614|2.938241|5.571028|5.139414|7.793418|8.255240|14.259142|36.858105| |1.882639|2.212882|2.392241|2.890081|3.265338|2.859773|2.377183|2.982567|5.906837|4.817409|6.856153|7.374881|7.390704|10.930245|388.023441| |2.272822|2.772184|3.045283|3.891012|4.649711|3.839368|3.025022|3.934783|9.773489|7.895611|9.572641|13.999422|8.201006|7.734860|77.886018|36.858105| |2.438926|3.009585|3.326926|4.316655|5.218621|4.214550|3.285817|4.210089|11.047720|6.681217|8.372021|7.868185|5.241832|5.013053|49.871655|14.010183|53.358707| |2.913614|3.760743|4.226331|5.868559|7.772719|5.680885|4.167648|5.279517|18.906634|7.817743|9.625641|7.017626|4.612423|4.102509|35.015315|8.511233|20.254558|36.858105| |3.139137|3.993940|4.413936|5.610161|6.549770|5.368729|4.308732|4.751578|9.708755|4.738395|6.861683|4.248360|3.228608|2.998780|25.265614|4.887128|9.787450|10.758201|388.023441| |2.434221|2.900040|3.135600|3.730839|4.124641|3.629683|3.080435|3.516440|6.463317|3.705860|5.438308|3.718841|2.981667|2.944777|26.644366|4.646008|9.408192|7.022580|74.803290|36.858105| |2.337212|2.689430|2.850286|3.200130|3.391326|3.126887|2.802543|3.013126|4.900809|2.918533|4.483563|2.877463|2.409610|2.387422|20.690143|3.389046|6.065316|4.651293|49.782526|12.525821|36.858105| |2.553265|2.907391|3.048029|3.313765|3.434268|3.230409|2.988270|3.035808|4.689724|2.771818|4.348559|2.647653|2.226638|2.170058|18.158295|3.000511|5.195951|4.211030|47.373325|7.982462|16.079336|73.516695| |1.998951|2.251206|2.368573|2.624196|2.765695|2.582839|2.340524|2.548644|4.049077|2.528621|3.926146|2.570137|2.219484|2.253611|19.722816|3.042288|5.190951|3.726129|34.017634|7.932631|13.776069|14.845848|53.358707| |1.836365|2.019586|2.105977|2.272124|2.350072|2.230223|2.074367|2.195507|3.354716|2.140610|3.395908|2.162911|1.909388|1.939997|16.509438|2.488691|4.057801|2.945487|26.011534|5.067429|7.652368|11.624896|18.493880|36.858105| |1.878281|2.039139|2.121672|2.247012|2.283603|2.178809|2.066148|2.112592|3.179648|2.024167|3.248939|2.011519|1.778554|1.787454|14.889664|2.268481|3.660283|2.728817|24.512359|4.371279|6.553562|11.845306|11.318240|16.027563|73.516695| 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|4.088005|5.641337|8.909561|17.725099|8.962581|5.633827|4.985358|4.089679|9.888653|5.690727|9.450547|4.354414|3.419861|2.939078|21.618001|4.078411|6.117543|5.869889|38.336820|3.780495|3.204457|5.788962|3.612882|2.294370|4.021806|2.752470|1.778662|1.619683|2.847260|1.470156|2.452989|2.463435|3.015022|0.102115|0.097597|0.112282|0.215374|0.500000| |7.056037|8.936598|5.669734|4.983321|5.684751|8.971879|17.700351|7.061296|5.663648|3.617728|6.752514|2.891676|2.465739|2.163046|15.488518|2.695705|3.940431|3.531779|26.143928|2.772990|2.577567|4.897843|2.978779|1.964098|3.485817|2.392999|1.589479|1.441426|2.585239|1.334093|1.894505|1.977529|2.313929|0.177220|0.207353|0.142246|0.124326|0.108050|0.500000| |3.365261|4.313966|3.979622|4.581652|6.634533|8.875503|5.950525|17.565186|8.806000|6.408382|11.719197|4.846032|3.941703|3.261195|22.572095|4.180416|5.692908|4.987725|29.231870|3.199876|2.712704|4.767979|3.195299|2.030420|3.453068|2.531103|1.645659|1.521242|2.790190|1.454243|2.724970|2.898434|3.553635|0.086181|0.093829|0.082006|0.090626|0.107893|0.155343|0.500000| |3.838279|4.765601|3.978502|4.179049|5.570072|8.884242|7.307405|17.593562|6.520353|4.267883|7.648912|3.471780|2.923451|2.554746|18.344987|3.236604|4.678513|4.118005|28.213141|3.081064|2.750907|5.008332|3.212529|2.072240|3.575241|2.559476|1.677939|1.533184|2.803733|1.449669|2.198075|2.291780|2.678610|0.101613|0.109054|0.089195|0.090532|0.096137|0.226865|0.301641|0.500000| |3.323773|4.256070|3.948901|4.579603|6.708134|8.827460|5.839823|17.559710|9.090356|5.377948|8.536257|4.430432|3.488160|3.064044|23.078451|4.330507|6.617445|6.092430|39.571210|4.142775|3.464288|6.094536|3.946557|2.448059|4.131249|2.998179|1.916778|1.742954|3.206666|1.644791|2.525117|2.550665|2.994202|0.089337|0.089427|0.080118|0.089981|0.108135|0.151696|0.301394|0.302111|0.500000| |2.282010|2.700475|2.990838|3.593346|3.835022|3.274534|2.805016|3.127995|6.168475|3.670238|5.360369|3.814219|3.087292|3.105360|28.952837|4.908887|9.832717|6.609812|56.311727|17.615039|8.878319|11.023121|9.660688|4.776575|7.312875|5.446100|3.088385|2.729777|4.837418|2.386609|2.522034|2.271491|2.498561|0.063516|0.057951|0.060333|0.076998|0.105552|0.069868|0.081310|0.076154|0.099079|0.500000| |2.278436|2.697852|2.848081|3.363383|3.856643|3.512680|2.940183|3.600521|6.228791|3.708106|5.413635|3.850207|3.112915|3.127452|29.102011|4.951344|9.921202|6.675251|56.326918|17.616867|8.856032|10.938346|9.789492|4.725781|7.031144|5.540346|3.122561|2.755587|5.095226|2.493452|2.532680|2.299918|2.513507|0.063782|0.058776|0.058959|0.071528|0.093165|0.074804|0.092155|0.087736|0.121639|0.303556|0.500000| |1.892953|2.140431|2.259849|2.534932|2.698370|2.502301|2.238727|2.503299|4.064565|2.582638|3.975234|2.695354|2.342346|2.421367|21.793821|3.268219|5.558957|3.788414|32.102385|7.792975|9.363406|10.839062|26.045980|9.305491|10.861836|10.837963|4.958745|4.149913|7.467295|3.400587|2.072290|1.870068|1.977835|0.053798|0.048895|0.049958|0.059093|0.071795|0.058131|0.065031|0.063954|0.079367|0.211618|0.218698|0.500000| |1.607122|1.764939|1.824620|1.980679|2.087676|2.000008|1.840523|2.030470|3.051984|2.008825|3.188279|2.088073|1.884317|1.959655|16.880575|2.424897|3.832972|2.660448|21.611934|4.165654|5.037761|7.455842|10.628617|9.378216|10.958440|26.019160|9.207753|7.381523|14.192849|5.280542|1.739081|1.583256|1.640809|0.046026|0.042033|0.042570|0.048279|0.055511|0.048899|0.053157|0.053402|0.063174|0.112097|0.120761|0.238194|0.500000| |1.496700|1.600785|1.632425|1.718579|1.778357|1.736944|1.648707|1.746442|2.506533|1.658936|2.696219|1.683085|1.534830|1.570311|12.946274|1.882399|2.905906|2.097301|17.253520|2.974325|3.682612|6.245589|6.403550|6.710791|11.263456|12.336354|17.546502|8.902805|12.809597|4.816326|1.420198|1.320309|1.370181|0.043459|0.039251|0.039796|0.043727|0.047741|0.044415|0.045465|0.046954|0.053199|0.078995|0.082609|0.121353|0.208808|0.500000| |1.501474|1.606484|1.664114|1.754870|1.784618|1.712811|1.629240|1.690216|2.516313|1.663519|2.700504|1.688999|1.539079|1.575673|13.019332|1.892386|2.926399|2.110071|17.398067|3.013085|3.750894|6.355134|6.559025|7.286603|13.293235|12.549645|17.638212|8.899781|10.272508|4.263036|1.424843|1.320072|1.373228|0.043482|0.039089|0.040306|0.045045|0.049425|0.043441|0.044140|0.045058|0.051039|0.082919|0.080708|0.123425|0.181060|0.302225|0.500000| |1.281956|1.365464|1.403192|1.480071|1.520215|1.472251|1.397029|1.479762|2.163405|1.464705|2.393885|1.508518|1.403628|1.455850|11.933514|1.680937|2.526641|1.788730|14.070996|2.384722|2.738435|4.566514|4.591899|4.201513|6.981864|7.714296|8.896143|17.503581|16.514955|7.237608|1.338853|1.235687|1.263635|0.036826|0.033803|0.034430|0.037903|0.041593|0.037589|0.039183|0.039682|0.044531|0.066052|0.066603|0.093945|0.147036|0.216467|0.212813|0.500000| |1.340934|1.443970|1.502083|1.605132|1.647116|1.571166|1.474944|1.571770|2.377815|1.607957|2.602571|1.674759|1.554145|1.626297|13.584201|1.894875|2.865653|1.995680|15.597450|2.735611|3.107552|4.995631|5.428173|4.882707|7.591860|9.631401|8.868312|17.504758|16.544121|7.277059|1.486074|1.355088|1.384940|0.038282|0.035201|0.036090|0.040558|0.045576|0.039304|0.041763|0.041660|0.047475|0.077893|0.076064|0.115822|0.182943|0.173924|0.215243|0.300151|0.500000| |1.225084|1.319972|1.348501|1.443378|1.519240|1.479806|1.378095|1.531101|2.215323|1.530428|2.488677|1.616290|1.528939|1.621005|13.431522|1.819046|2.675750|1.835684|13.770735|2.350707|2.505270|4.024849|4.116551|3.243824|5.015303|5.681621|4.365656|5.851680|16.879769|17.623019|1.502294|1.367003|1.370406|0.034769|0.032656|0.032681|0.035952|0.040394|0.037233|0.041159|0.040955|0.046539|0.064977|0.069570|0.091113|0.135083|0.116658|0.100018|0.147006|0.147474|0.500000| |1.172683|1.252367|1.281141|1.358621|1.411896|1.374072|1.294241|1.404148|2.033046|1.400713|2.293312|1.463517|1.383325|1.453686|11.887705|1.629952|2.400048|1.670534|12.693024|2.131951|2.322285|3.813606|3.788864|3.130823|5.030285|5.475401|4.737404|7.202764|16.471890|17.519529|1.352716|1.240865|1.249846|0.033415|0.031197|0.031436|0.034425|0.038107|0.034983|0.037619|0.037702|0.042286|0.059195|0.061425|0.081129|0.119427|0.126135|0.111983|0.215114|0.175665|0.299874|0.500000| |1.218602|1.313547|1.356605|1.455093|1.513536|1.455056|1.356934|1.483592|2.210378|1.525931|2.477114|1.615327|1.527925|1.624426|13.527657|1.824566|2.688011|1.837631|13.799401|2.375470|2.539517|4.060143|4.227945|3.391538|5.255088|6.062529|4.741747|7.202710|16.458746|17.513160|1.505928|1.362709|1.367807|0.034528|0.032318|0.032718|0.036417|0.041147|0.036391|0.039924|0.039426|0.044833|0.067375|0.068715|0.094191|0.136706|0.115980|0.112527|0.174662|0.216526|0.299618|0.299506|0.500000| |1.558476|1.772018|1.865471|2.138870|2.353245|2.181926|1.894452|2.316106|3.839125|3.318497|5.455674|4.323847|5.946254|8.751423|41.255997|4.221266|4.485212|2.836285|16.162579|2.294548|1.949732|3.177253|2.577083|1.673838|2.748213|2.243057|1.471964|1.453081|2.712717|1.491977|17.560102|8.644151|5.648408|0.041279|0.042415|0.041854|0.048508|0.061243|0.049612|0.070804|0.058150|0.066649|0.066480|0.068093|0.056563|0.048266|0.039339|0.039200|0.037318|0.041332|0.042755|0.038210|0.042572|0.500000| |1.595407|1.817391|1.952907|2.255520|2.417395|2.180614|1.905200|2.234035|3.943344|3.444966|5.688844|4.491405|6.300955|8.866340|40.314311|4.285846|4.526014|2.883884|16.343653|2.294829|1.946965|3.184728|2.556433|1.662878|2.748907|2.210915|1.451732|1.428315|2.629695|1.441584|17.522493|8.638311|6.169687|0.042030|0.043113|0.043308|0.051322|0.066142|0.049280|0.067688|0.055741|0.063485|0.067898|0.066309|0.055828|0.047034|0.038553|0.039037|0.036711|0.040940|0.040845|0.037018|0.041389|0.302696|0.500000| |1.682322|1.915589|1.989560|2.262268|2.516890|2.383028|2.070547|2.561205|4.010506|3.670204|6.495888|4.467647|6.500790|6.543562|29.904593|3.811143|4.106206|2.768217|15.707443|2.114873|1.812604|3.019530|2.344479|1.530996|2.550304|2.023566|1.338013|1.304963|2.420711|1.320745|8.803273|17.569682|8.797545|0.043959|0.046426|0.045050|0.051319|0.063526|0.054545|0.081498|0.064553|0.071153|0.059823|0.062008|0.050377|0.043151|0.036130|0.035817|0.033754|0.036776|0.037742|0.034126|0.037277|0.225543|0.175688|0.500000| |1.630788|1.845602|1.951172|2.212673|2.380036|2.203777|1.946209|2.277001|3.742404|3.402062|6.109366|4.060196|5.818792|5.850715|27.268722|3.475644|3.794343|2.576383|14.783008|1.988718|1.716252|2.870011|2.222443|1.460732|2.447699|1.928021|1.280279|1.250871|2.298199|1.256503|8.648645|17.581993|8.637844|0.042453|0.044765|0.044270|0.051115|0.063476|0.050830|0.070966|0.057467|0.062687|0.057190|0.057142|0.047622|0.040783|0.034394|0.034531|0.032433|0.035488|0.035640|0.032568|0.035683|0.189212|0.219955|0.303053|0.500000| 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