Version2.1 2021-01-08T12:11:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cn1)c2)c4c(O)c3CCCc3oc4=O 219371 CHEMBL415722 RHF 6-31G(d) (6D,7F) CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cn1)c2)c4c(O)c3CCCc3oc4=O C01[X(C23H21N3O5S1)] 153 C1 526 CCC(c1c(=O)oc2c(c1O)CCC2)c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C#N CCC(c1c(=O)oc2c(c1O)CCC2)c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C#N CCC(c1cccc(N[S](=O)(=O)c2ccc(cn2)C#N)c1)C3=C(O)C4=C(CCC4)OC3=O InChIKey=GDEOHSJOOBUKGL-UHFFFAOYSA-N InChI=1S/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3 InChI=1/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3 CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cn1)c2)c4c(O)c3CCCc3oc4=O C01[X(C23H21N3O5S1)] 153 C01 526 CCC(c1c(=O)oc2c(c1O)CCC2)c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C#N CC[C@H]([C]1[C](=O)OC2=[C]([C]1O)CCC2)[C]1[CH][CH][CH][C]([CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][N]1)C#N CC[C@@H]([C]1[CH][CH][CH][C]([CH]1)N[S](=O)(=O)[C]2[CH][CH][C]([CH][N]2)C#N)[C]3[C](O)C4=C(CCC4)OC3=O InChIKey=GDEOHSJOOBUKGL-KRWDZBQOSA-N InChI=1S/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3/t17-/m0/s1 InChI=1/C23H21N3O5S/c1-2-17(21-22(27)18-7-4-8-19(18)31-23(21)28)15-5-3-6-16(11-15)26-32(29,30)20-10-9-14(12-24)13-25-20/h3,5-6,9-11,13,17,26-27H,2,4,7-8H2,1H3/t17-/m0/s1 3401.1575366247 -1818.2848708 1-A 15535.4056 118 408 526 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.22792 -20.63792 -20.62095 -20.57251 -20.57015 -20.53479 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 7 16 8 8 6 6 6 6 6 7 6 7 6 6 6 8 6 6 6 6 6 8 6 8 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 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 1.00783 11081.0715 20050.8897 25677.3833 0.99986 -0.01656 0.00315 0.01665 0.99932 -0.03303 -0.00260 0.03307 0.99945 1 0.00782 0.00432 0.00337 0.16287 0.09001 0.07029 13.40 28.31 33.80 55.29 70.97 83.89 96.88 116.75 140.19 152.63 157.88 170.90 210.41 213.98 231.18 252.23 281.17 297.27 329.22 358.86 386.46 401.48 408.67 415.67 430.12 453.14 457.39 469.59 531.42 577.89 598.38 610.26 643.79 645.93 665.63 704.67 728.02 735.83 751.23 819.04 823.86 860.33 868.15 885.84 888.69 907.90 939.18 965.07 999.38 1019.82 1035.03 1051.35 1104.59 1110.80 1141.68 1160.36 1182.26 1218.91 1247.13 1266.14 1284.23 1289.97 1311.64 1343.29 1393.29 1410.89 1418.52 1422.88 1461.33 1502.23 1513.21 1527.86 1566.42 1570.59 1571.75 1607.61 1625.30 1628.52 1631.35 1637.74 1656.52 1683.06 1709.26 1713.77 1732.15 1754.39 1766.22 1784.44 1832.38 1833.47 1854.94 1882.58 1902.75 1907.49 1908.32 1913.40 1938.55 1941.92 1973.60 1984.84 2022.54 2045.14 2078.23 2087.95 2109.64 2119.06 2121.65 2131.91 2152.64 2202.81 2204.67 2216.47 2246.73 2254.94 2292.58 2321.80 2344.57 2351.53 2364.97 2367.30 2371.81 2376.42 2395.14 2395.83 2528.53 2540.33 2572.68 2599.96 2609.14 2708.62 2835.30 3762.04 4595.63 4602.61 4625.94 4627.33 4639.68 4657.65 4680.47 4692.26 4696.34 4707.01 4733.10 4781.21 4849.94 4867.91 4874.56 4888.67 4895.95 4897.64 4955.22 5480.77 5862.80 0.441999 0.468877 0.469822 0.381450 -1817.842872 -1817.815993 -1817.815049 -1817.903421 2.964011D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE CCC(c2cccc(NS(=O)(=O)c1ccc(C#N)cn1)c2)c4c(O)c3CCCc3oc4=O 219371 CHEMBL415722 RHF 6-31G(d) (6D,10F) C1 451.120193 |X|Y|Z| 68.034489 96.051644 40.997462 64.465937 24 6 7 8 16 20 2 1 1 |36.858105| |12.459780|36.858105| |7.464767|12.338626|36.858105| |6.068246|7.431352|12.487442|36.858105| |4.838302|5.897967|7.452820|13.657899|36.858105| |3.827657|4.218634|4.984183|7.903475|13.785155|36.858105| |3.551048|3.679046|4.406639|6.805435|7.909421|13.716026|36.858105| |3.963555|3.979030|5.009490|7.890134|6.890399|7.985051|13.806303|36.858105| |3.324655|3.212367|3.862158|5.139527|4.537763|5.129850|7.762372|13.284128|53.358707| |2.693546|2.681791|3.237185|3.992558|3.624165|4.023474|5.455881|7.068021|15.841488|388.023441| |2.350618|2.294563|2.652469|3.164994|2.963548|3.319997|4.343335|5.079782|10.603208|94.649099|73.516695| |2.560466|2.653331|3.266079|4.053243|3.840879|4.338840|5.688564|6.483848|10.297266|95.215490|13.603351|73.516695| |2.706166|2.682064|3.266150|3.720571|3.186630|3.263912|3.988804|5.226686|9.512186|75.560430|13.107655|13.057268|36.858105| |2.360030|2.302840|2.695981|2.965384|2.603115|2.667802|3.171809|3.904635|6.899473|49.401114|11.817729|9.243560|13.804386|36.858105| |2.259148|2.207041|2.558740|2.695450|2.349194|2.345586|2.684624|3.238285|5.286512|33.707070|7.967215|7.061950|8.066918|13.750709|36.858105| |2.433851|2.411285|2.844002|2.898368|2.468548|2.395889|2.678185|3.251336|5.012529|30.283891|6.666260|6.724104|7.103269|7.996490|13.759415|36.858105| |2.232374|2.214890|2.547503|2.508451|2.162098|2.075013|2.259081|2.660029|3.954862|22.908896|5.212834|5.276221|4.620519|5.126192|7.738718|13.209928|36.858105| |2.068395|2.054384|2.318066|2.245254|1.956702|1.869882|2.005997|2.317629|3.384806|19.221010|4.445044|4.501585|3.623011|3.959857|5.442937|7.390410|16.775734|53.358707| |2.816258|2.851758|3.529372|3.602335|2.963903|2.822503|3.152788|3.952655|5.884769|34.860385|6.996926|7.964616|8.441336|6.999774|7.963616|13.668538|7.755514|7.429135|36.858105| |3.002680|3.050134|3.883909|4.273355|3.485069|3.394454|3.963365|5.260175|8.149448|51.046696|8.985627|11.206816|14.456273|7.973104|6.881591|8.028426|5.183620|5.450140|14.505087|53.358707| |5.169321|5.323576|7.569753|13.750280|7.981405|6.921354|7.940820|13.739097|10.706265|38.219207|7.135430|9.010578|4.908429|3.702028|3.241637|3.432170|2.846103|3.383210|4.356307|7.607232|36.858105| |4.863476|7.352558|12.451274|7.534871|6.043964|4.318135|3.764217|4.055545|4.443708|20.893701|4.300140|5.524078|2.998047|2.501041|2.410088|2.714881|2.478172|3.104194|3.369593|4.911235|5.370324|36.858105| |3.859242|5.036190|7.583631|5.816527|4.740232|3.749431|3.468192|3.827608|4.392153|21.777579|4.430734|5.867846|3.258176|2.702593|2.645339|3.065800|2.804596|3.496664|3.918726|5.564663|4.879842|14.038418|36.858105| |3.696303|4.403665|6.555541|5.617698|4.345391|3.630313|3.585276|4.202282|5.005903|25.523857|5.052596|6.785896|4.072036|3.280051|3.237272|3.903955|3.468512|4.201096|5.395007|7.562678|5.415280|7.994139|14.245482|73.516695| |3.068795|3.859610|4.963003|4.140744|3.717912|3.104916|2.870930|3.051053|3.626374|18.610749|3.890572|5.095675|2.776186|2.377776|2.361383|2.719881|2.565523|3.270586|3.332178|4.585071|3.611951|7.850107|13.255100|14.463132|36.858105| |2.526000|2.996755|3.672815|3.259736|2.974654|2.618422|2.500920|2.661353|3.293492|17.580794|3.726477|4.842687|2.683914|2.349408|2.379074|2.765221|2.669106|3.446090|3.315151|4.401097|3.025561|4.914860|7.110635|11.314360|12.640466|36.858105| |2.250002|2.661323|3.076317|2.735760|2.586362|2.296854|2.162462|2.246177|2.788243|14.755256|3.203642|4.033743|2.204308|1.972340|1.997005|2.268457|2.227590|2.933530|2.615343|3.484392|2.506466|4.020526|5.009078|7.660351|7.992652|12.260849|36.858105| |2.389428|2.913954|3.307451|2.912437|2.833065|2.470250|2.255220|2.293839|2.783464|14.395697|3.127323|3.940018|2.090886|1.857263|1.849815|2.066976|2.000162|2.616748|2.386849|3.265562|2.567997|4.500772|5.141867|7.194255|8.039114|7.651307|12.300254|36.858105| |2.927750|3.751216|4.464747|3.743617|3.560772|2.965895|2.660858|2.733807|3.229634|16.357049|3.487099|4.466483|2.371736|2.063231|2.037120|2.292705|2.180553|2.812624|2.720066|3.777663|3.168699|6.954201|8.064766|9.565424|14.374117|8.130612|8.078904|12.741959|36.858105| |3.259613|4.395473|4.983440|4.082589|4.023868|3.231266|2.790789|2.810217|3.246012|15.976720|3.422895|4.319834|2.262896|1.966510|1.919701|2.128359|2.009449|2.586651|2.507434|3.545707|3.279216|7.886047|6.952798|8.318770|8.123207|5.256230|5.235828|7.723130|14.333590|73.516695| |4.180986|6.266755|7.328327|5.505615|5.335169|3.935140|3.290947|3.330892|3.712430|17.647784|3.737833|4.711473|2.471153|2.115737|2.041442|2.255826|2.095922|2.668345|2.692834|3.887148|4.054461|13.046744|7.871197|9.198998|6.831802|4.456022|4.064500|5.102315|8.095555|24.759780|36.858105| |4.336971|6.557836|6.414497|5.199268|5.494127|4.032033|3.256887|3.194423|3.542409|16.538540|3.557640|4.370840|2.267061|1.959792|1.878226|2.041129|1.897241|2.422817|2.391620|3.476023|3.790857|8.051291|5.390468|7.177177|4.798298|3.498722|3.310463|4.105753|5.606241|15.553945|16.008998|73.516695| |17.556667|8.744908|6.725359|6.684330|5.402816|4.395788|4.142359|4.650476|5.193708|20.993529|4.583507|4.912850|2.874377|2.486389|2.330151|2.462425|2.217914|2.769710|2.842710|4.243972|5.973967|4.408635|3.584540|6.256893|2.859862|2.387067|2.117090|2.238526|2.713919|5.323772|3.795309|7.041509|0.500000| |17.522890|8.748429|6.774197|5.391918|4.149202|3.401565|3.292536|3.819270|4.544610|19.503367|4.256575|4.558339|2.861815|2.513962|2.444346|2.669804|2.463470|3.105802|3.087773|4.379651|5.029014|4.605276|3.871435|6.880567|3.067673|2.567212|2.260852|2.346919|2.853745|5.463445|3.808760|6.694708|0.301381|0.500000| |17.553039|8.818184|5.456134|4.628678|4.029837|3.314895|3.059726|3.300255|3.873611|16.739849|3.732434|3.993080|2.355913|2.097264|2.021538|2.160063|2.012151|2.569045|2.443738|3.498376|4.032554|4.034184|3.274918|5.515941|2.720470|2.276220|2.074959|2.217068|2.658926|5.303240|3.713904|7.084254|0.302172|0.301919|0.500000| |8.851240|17.651103|8.773672|6.830362|6.439680|4.515777|3.724477|3.800221|4.126781|18.035217|3.896646|4.526145|2.463272|2.125812|2.019768|2.173911|1.997312|2.529901|2.538301|3.732406|4.775083|6.440654|4.446591|6.776302|3.581895|2.800490|2.546299|2.858576|3.633361|7.903577|6.431381|13.974100|0.209595|0.172783|0.213577|0.500000| |8.875872|17.544834|8.868065|5.481809|4.579387|3.465535|3.078758|3.313384|3.786341|17.091129|3.695700|4.250141|2.458012|2.145001|2.093957|2.312989|2.170429|2.776842|2.708405|3.826259|4.260478|7.066855|5.014651|7.574856|4.002731|3.095871|2.800009|3.084612|3.973989|8.340452|6.457343|11.675960|0.172896|0.211071|0.213943|0.305242|0.500000| |7.250031|9.054645|17.528993|9.044357|5.603787|4.219303|4.030386|4.881743|5.428865|24.016546|4.898769|5.880882|3.600899|2.965996|2.860974|3.260060|2.913089|3.579751|4.137888|6.043652|7.563050|9.107354|7.384547|13.347757|4.804478|3.709043|3.035308|3.126872|4.101660|7.610078|5.618861|8.622947|0.177669|0.216692|0.145623|0.175719|0.212735|0.500000| |4.644979|6.086065|6.902730|8.900632|17.728795|8.934788|5.637112|4.962114|4.917904|21.523661|4.526195|5.738971|2.734197|2.290008|2.104304|2.222830|1.986455|2.478257|2.631021|4.075612|5.664833|6.234894|4.636919|7.095892|3.784216|2.974052|2.658447|3.013255|3.817073|8.135112|6.315437|12.796504|0.136594|0.108286|0.111831|0.205979|0.134802|0.139913|0.500000| |3.305237|3.636673|4.066928|5.633153|8.942454|17.722957|8.925578|5.671044|5.656486|24.565859|5.280588|6.714782|2.820129|2.368131|2.098811|2.129534|1.869352|2.314247|2.459031|3.936007|4.977503|3.717696|3.264034|5.524348|2.820885|2.414361|2.167711|2.356862|2.767845|5.405041|3.595698|6.736769|0.103329|0.081564|0.082365|0.111278|0.085514|0.096659|0.215900|0.500000| |2.998847|3.057617|3.530040|4.918065|5.630325|8.874172|17.727769|8.927452|9.656088|38.798715|8.264106|10.194606|3.770583|3.086585|2.580647|2.514422|2.127179|2.579043|2.879498|4.869768|5.645973|3.129200|2.952482|5.448186|2.529272|2.260559|1.979936|2.052215|2.364306|4.367708|2.813439|4.975936|0.095854|0.078167|0.073732|0.086445|0.072983|0.091618|0.123986|0.214468|0.500000| |3.126058|2.941909|3.374354|4.345165|4.002814|4.617569|6.772154|9.099464|25.922317|61.753577|14.060524|10.532317|5.646063|4.587744|3.555502|3.283414|2.652980|3.131183|3.669195|6.440076|6.043836|2.857984|2.788637|5.517061|2.350260|2.149240|1.852824|1.857161|2.129156|3.833881|2.451952|4.231787|0.100951|0.086779|0.075868|0.078108|0.071132|0.096045|0.090893|0.108215|0.189853|0.500000| |2.181053|2.113742|2.427189|2.696153|2.426900|2.538567|3.042497|3.632184|6.554646|47.200389|13.863998|8.688508|8.923604|17.791637|8.843133|5.652980|4.133366|4.587015|5.025330|7.755903|3.320750|2.249258|2.390260|5.003495|2.127839|2.099828|1.794238|1.704131|1.877716|3.209236|1.938340|3.230726|0.064366|0.063852|0.054432|0.054866|0.054606|0.072842|0.059554|0.063426|0.084606|0.128307|0.500000| |2.040115|1.982024|2.249640|2.349313|2.080663|2.084674|2.360918|2.775418|4.470604|27.733345|6.947521|5.936374|5.689153|8.884906|17.741769|8.901942|7.074650|7.398609|5.647906|6.748938|2.762019|2.129953|2.316382|4.909420|2.103922|2.135570|1.825958|1.691886|1.840301|3.091607|1.835760|3.025622|0.058286|0.061180|0.051383|0.050717|0.052616|0.069187|0.052347|0.052474|0.063781|0.086128|0.211314|0.500000| |2.941307|3.048963|3.828453|3.699850|3.004949|2.776120|2.996620|3.678689|5.147485|28.881098|5.863859|6.945293|5.919226|5.019225|5.648816|8.862845|7.104049|7.441432|17.734068|12.714279|4.252685|3.772556|4.590834|11.969286|3.879525|3.887491|2.973156|2.664570|3.067694|4.928883|2.955293|4.571108|0.080425|0.090304|0.070698|0.074386|0.081944|0.127674|0.075231|0.067325|0.075049|0.089892|0.108790|0.123841|0.500000| |5.212907|5.073932|7.014241|8.894323|5.652584|4.978952|5.671323|8.991722|9.990182|37.991379|7.162084|8.413959|5.568600|4.165306|3.712887|4.032923|3.286209|3.847678|5.281721|9.160341|17.731405|5.038789|4.830290|10.285471|3.565793|3.046942|2.496729|2.500563|3.059547|5.498883|3.735300|6.099533|0.160469|0.153728|0.112140|0.120038|0.117374|0.233789|0.124077|0.107973|0.124701|0.159192|0.100543|0.086340|0.142450|0.500000| |4.038023|4.690549|7.413953|7.007929|5.011897|4.180288|4.247647|5.268950|6.107337|30.214495|5.762244|7.910229|4.790694|3.675032|3.512542|4.166094|3.534185|4.184728|5.980051|9.241465|7.277309|7.564125|9.974873|35.639815|6.078323|4.916266|3.593000|3.476550|4.507196|7.437462|4.864336|7.049388|0.109962|0.117322|0.091828|0.111961|0.119671|0.243674|0.121165|0.096092|0.098227|0.101839|0.086827|0.081777|0.193658|0.221131|0.500000| |2.500342|2.896812|3.514801|3.088917|2.752686|2.438781|2.374534|2.577877|3.255197|17.485733|3.724555|4.715371|2.761041|2.447068|2.536585|3.023678|2.991230|3.901257|3.614043|4.590042|2.946418|4.450167|6.332299|11.412554|8.768964|17.579278|8.660342|5.675923|6.020078|7.719252|3.889486|5.565188|0.065319|0.072058|0.062589|0.073829|0.083768|0.102728|0.075373|0.062081|0.059802|0.059109|0.060173|0.063275|0.122022|0.084814|0.136013|0.500000| |2.380731|2.780638|3.437959|3.213495|2.979130|2.689033|2.600175|2.749942|3.429204|18.779945|3.955958|5.316842|2.845820|2.475077|2.481330|2.857166|2.710571|3.458148|3.433452|4.641264|3.047919|4.421462|6.183323|10.703997|8.859552|17.538538|8.646590|6.172542|6.363881|8.059502|3.990259|5.729680|0.063668|0.066905|0.059481|0.072980|0.077824|0.095876|0.081567|0.069081|0.065843|0.061827|0.061473|0.061615|0.109277|0.084378|0.135320|0.303377|0.500000| |2.198345|2.570562|2.900060|2.536212|2.371883|2.105540|1.994309|2.087558|2.615424|13.772918|3.017745|3.698729|2.082198|1.886381|1.933738|2.208123|2.210816|2.954148|2.511412|3.283348|2.339858|3.683162|4.461931|7.001251|6.468886|8.788113|17.577320|8.812074|6.514883|8.232192|3.703961|5.465148|0.056912|0.061964|0.056778|0.067727|0.076491|0.080822|0.067642|0.055148|0.050824|0.048586|0.047681|0.049449|0.079850|0.065634|0.091752|0.225600|0.175861|0.500000| |2.015466|2.340820|2.681110|2.459039|2.360706|2.143464|2.034037|2.094794|2.630101|14.121206|3.093225|3.891121|2.097471|1.894186|1.916875|2.154869|2.121109|2.802926|2.446054|3.265193|2.288535|3.370662|4.078458|6.544255|5.821024|8.643904|17.597741|8.665594|5.868140|7.543896|3.414524|5.119513|0.053283|0.056167|0.051912|0.062816|0.067534|0.073478|0.067092|0.056759|0.052377|0.048776|0.048170|0.048997|0.075951|0.063107|0.087842|0.188815|0.220284|0.303167|0.500000| |2.301802|2.788895|3.039355|2.648148|2.583843|2.256690|2.058082|2.089370|2.548898|13.078615|2.873859|3.529870|1.899638|1.705854|1.706565|1.898615|1.856144|2.450802|2.161725|2.937583|2.335595|3.988702|4.305379|6.163921|5.992659|5.664327|8.608153|17.572407|8.847593|12.281656|4.663309|6.985950|0.059396|0.062736|0.060245|0.076442|0.083661|0.080008|0.077042|0.060215|0.052253|0.047684|0.043700|0.043682|0.066734|0.063484|0.084285|0.130275|0.129531|0.224236|0.187596|0.500000| 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