Version2.1 2020-12-15T06:38:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 11-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Sc2ccccc2NC(=O)CCSCC3=NC(=O)C4=C5CCC[C@H]5SC4=N3 C38775830 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Sc2ccccc2NC(=O)CCSCC3=NC(=O)C4=C5CCC[C@H]5SC4=N3 C01[X(C25H23N3O2S3)] 162 C1 553 O=C(Nc1ccccc1Sc1ccccc1)CCSCC1=NC(=O)C2=C3[C@H](SC2=N1)CCC3 O=C(Nc1ccccc1Sc1ccccc1)CCSCC1=NC(=O)C2=C3[C@H](SC2=N1)CCC3 O=C(CCSCC1=NC(=O)C2=C3CCC[C@H]3SC2=N1)Nc4ccccc4Sc5ccccc5 InChIKey=LHAJAHJNGRIBCC-LJQANCHMSA-N InChI=1S/C25H23N3O2S3/c29-22(26-18-10-4-5-11-20(18)32-16-7-2-1-3-8-16)13-14-31-15-21-27-24(30)23-17-9-6-12-19(17)33-25(23)28-21/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,26,29)/t19-/m1/s1 InChI=1/C25H23N3O2S3/c29-22(26-18-10-4-5-11-20(18)32-16-7-2-1-3-8-16)13-14-31-15-21-27-24(30)23-17-9-6-12-19(17)33-25(23)28-21/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,26,29)/t19-/m1/s1/f/h26H c1ccc(cc1)Sc2ccccc2NC(=O)CCSCC3=NC(=O)C4=C5CCC[C@H]5SC4=N3 C01[X(C25H23N3O2S3)] 162 C01 553 O=C(Nc1ccccc1Sc1ccccc1)CCSCC1=NC(=O)C2=C3[C@H](SC2=N1)CCC3 O=C(N[C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)CCSCC1=NC(=O)C2=C3[C@H](SC2=N1)CCC3 O=C(CCSCC1=NC(=O)C2=C3CCC[C@H]3SC2=N1)N[C]4[CH][CH][CH][CH][C]4S[C]5[CH][CH][CH][CH][CH]5 InChIKey=LHAJAHJNGRIBCC-LJQANCHMSA-N InChI=1S/C25H23N3O2S3/c29-22(26-18-10-4-5-11-20(18)32-16-7-2-1-3-8-16)13-14-31-15-21-27-24(30)23-17-9-6-12-19(17)33-25(23)28-21/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,26,29)/t19-/m1/s1 InChI=1/C25H23N3O2S3/c29-22(26-18-10-4-5-11-20(18)32-16-7-2-1-3-8-16)13-14-31-15-21-27-24(30)23-17-9-6-12-19(17)33-25(23)28-21/h1-5,7-8,10-11,19H,6,9,12-15H2,(H,26,29)/t19-/m1/s1/f/h26H 3438.8556495446 -2465.7268048 1-A 35454.5594 129 424 553 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98379 -91.95508 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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 6875.0468 60504.0849 64550.3859 0.99999 -0.00373 0.00193 0.00371 0.99995 0.00954 -0.00196 -0.00953 0.99995 1 0.01260 0.00143 0.00134 0.26251 0.02983 0.02796 8.81 13.86 20.62 28.88 39.48 42.19 68.37 82.89 87.81 100.93 107.06 131.37 144.63 152.23 173.34 223.20 247.68 259.35 276.77 283.22 296.96 311.78 350.83 356.38 403.37 420.51 468.27 471.63 526.16 583.52 595.47 612.64 648.02 657.95 660.27 710.89 735.59 737.38 766.82 803.61 857.74 879.07 903.04 905.01 918.44 947.33 949.21 956.50 973.51 1008.00 1051.11 1062.26 1093.35 1108.51 1111.98 1133.36 1184.74 1213.13 1237.24 1243.32 1251.27 1254.70 1302.47 1305.07 1311.94 1315.16 1375.63 1378.57 1391.93 1406.79 1436.90 1441.96 1494.21 1512.16 1516.40 1536.93 1564.64 1566.17 1572.83 1588.55 1592.47 1616.80 1618.22 1621.32 1622.62 1639.80 1650.12 1681.15 1685.39 1702.07 1731.93 1739.80 1752.05 1769.08 1792.87 1821.46 1838.58 1845.95 1858.92 1876.73 1882.15 1888.44 1896.23 1913.97 1934.30 1947.17 1975.70 2005.67 2033.12 2055.07 2066.69 2074.36 2084.44 2099.85 2113.73 2120.64 2144.61 2188.08 2232.43 2308.01 2308.76 2310.01 2311.60 2329.75 2341.84 2359.61 2359.72 2383.31 2383.38 2469.98 2472.65 2556.76 2564.92 2579.61 2584.48 2645.68 2661.11 2839.93 2865.47 4622.17 4634.03 4647.73 4649.47 4657.12 4673.78 4674.88 4683.19 4707.34 4720.23 4738.07 4748.80 4758.31 4833.60 4842.66 4844.90 4860.28 4865.02 4877.09 4885.83 4890.43 4983.04 5561.34 0.468659 0.497118 0.498062 0.400774 -2465.258146 -2465.229687 -2465.228743 -2465.326030 3.263022D-04 MUNgauss RevisionA2.0 retrievium 15-Dec-2020 DUDE c1ccc(cc1)Sc2ccccc2NC(=O)CCSCC3=NC(=O)C4=C5CCC[C@H]5SC4=N3 C38775830 RHF 6-31G(d) (6D,10F) C1 493.095243 |X|Y|Z| 55.748640 30.677360 177.216136 67.171520 31 6 7 16 25 3 3 |36.858105| |13.738447|36.858105| |7.920126|13.764111|36.858105| |6.853351|7.936810|13.714227|36.858105| |7.933125|6.886809|7.932491|13.719250|36.858105| |13.765431|7.954641|6.870134|7.919960|13.738344|36.858105| |4.167674|4.675228|6.814137|10.625621|6.971365|4.720119|388.023441| |3.570045|4.228989|5.999207|6.767339|4.752573|3.712484|75.802082|36.858105| |3.087524|3.708801|5.001765|5.053516|3.745670|3.099808|49.648244|13.717477|36.858105| |2.669528|3.171043|3.979003|3.851716|3.040160|2.629857|33.582800|7.893510|13.777823|36.858105| |2.592302|3.028946|3.681001|3.582096|2.915678|2.556042|29.754695|6.883189|7.999924|13.772642|36.858105| |2.848887|3.280425|4.009349|4.041910|3.308518|2.858376|33.207600|7.908790|6.885281|7.903708|13.767346|36.858105| |3.373116|3.882008|5.050990|5.499756|4.285259|3.494315|48.358102|13.566439|7.886848|6.804542|7.917678|13.685540|36.858105| |3.584916|3.890224|4.806068|5.620485|4.809742|3.881397|44.515882|7.897635|5.171511|4.535991|5.143827|7.782669|13.598325|53.358707| 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|1.657266|1.552645|1.528152|1.602074|1.718730|1.750768|10.856726|1.500665|1.358032|1.316634|1.398269|1.555418|1.625622|2.501270|2.052438|3.577493|2.392813|2.809585|25.842309|4.570973|7.137131|10.701006|12.878124|14.456415|36.858105| |1.503026|1.411591|1.387046|1.447728|1.547619|1.579525|9.841072|1.359154|1.240771|1.205649|1.273988|1.403096|1.459885|2.217285|1.794873|3.138949|2.050829|2.348584|20.629805|3.475838|4.775208|6.994918|7.491620|11.442799|14.301685|36.858105| |1.430712|1.337585|1.310526|1.368694|1.469624|1.505989|9.296083|1.272414|1.166375|1.129360|1.183829|1.294922|1.352148|2.039930|1.627122|2.826807|1.846656|2.059345|17.835346|2.832012|3.645891|5.549569|5.739074|10.643688|7.306106|12.698133|36.858105| |1.311793|1.234122|1.206592|1.249720|1.331086|1.366616|8.493911|1.170173|1.080808|1.052107|1.102466|1.197663|1.240951|1.853127|1.473370|2.583029|1.643915|1.825681|15.283167|2.440096|3.013620|4.343527|4.060332|7.221720|5.160806|7.944768|12.264140|36.858105| |1.328720|1.256811|1.227617|1.264006|1.337752|1.374021|8.576092|1.193007|1.102560|1.078952|1.137283|1.237363|1.273715|1.901049|1.525287|2.701300|1.693833|1.910448|15.817536|2.621595|3.249518|4.453946|4.003553|6.616285|5.493448|8.099193|7.707162|12.316688|36.858105| |1.392369|1.320368|1.298401|1.344176|1.420982|1.447887|9.171442|1.280516|1.177463|1.153110|1.222343|1.339016|1.378003|2.072552|1.679189|2.977224|1.881895|2.159697|18.172801|3.123539|4.044948|5.422726|4.958200|7.645860|7.937552|12.704016|7.775423|7.980284|12.425126|36.858105| |1.316894|1.254283|1.240363|1.287040|1.355512|1.371896|8.857490|1.238457|1.142095|1.120519|1.187294|1.296963|1.331181|1.994792|1.609289|2.855109|1.792807|2.041790|16.971230|2.869293|3.605652|4.846223|4.320299|6.860775|6.291090|9.005338|6.701232|7.064464|8.867530|17.532563|0.500000| |1.467565|1.401880|1.380056|1.420917|1.490122|1.515439|9.681418|1.369813|1.257106|1.238913|1.326493|1.461486|1.491963|2.250398|1.854377|3.337349|2.071139|2.448507|20.260467|3.754009|4.838957|5.780395|4.699036|6.764480|7.133883|7.126751|4.740151|4.625298|6.492824|10.467945|0.221385|388.023441| |1.663472|1.575164|1.553039|1.615432|1.712047|1.738786|10.959973|1.539435|1.394710|1.363505|1.462224|1.632013|1.686847|2.593167|2.163300|3.841845|2.497028|3.031682|26.961323|5.361874|8.480267|9.494208|7.621118|9.395351|13.113498|8.182093|5.016190|4.211381|5.012888|7.433745|0.165533|76.881279|36.858105| |1.807778|1.718030|1.699197|1.768180|1.867622|1.889080|11.972871|1.695759|1.524691|1.492593|1.614961|1.823213|1.883163|2.929724|2.499408|4.469263|2.924148|3.726035|33.617465|7.961262|13.642659|10.769403|6.690624|8.383524|7.921911|5.407038|3.850042|3.305131|3.793406|4.992964|0.120380|50.466566|15.019145|53.358707| |17.720892|8.904646|5.638427|4.942074|5.642178|8.913681|23.994376|2.991557|2.656482|2.357860|2.309178|2.511755|2.881451|4.160835|2.919224|4.725409|2.981891|2.651863|17.992549|2.173133|1.989193|2.751359|1.829012|3.216224|1.654053|1.506516|1.439888|1.325089|1.342734|1.396870|0.036556|10.444655|1.657027|2.437232|0.500000| |8.909006|17.716021|8.944547|5.649907|4.959073|5.651828|27.505808|3.734684|3.440429|3.053653|2.925751|3.089869|3.487363|4.635259|3.127142|5.204354|2.913775|2.551936|16.227152|1.999920|1.795394|2.424974|1.607393|2.789311|1.481064|1.353238|1.282804|1.191927|1.218596|1.274668|0.033622|9.650771|1.510193|2.236444|0.214638|0.500000| |5.641944|8.927110|17.743646|8.902493|5.642572|4.952583|45.944038|6.752116|6.129114|4.815792|4.278228|4.452368|5.408680|6.353554|3.809718|6.169019|3.282487|2.712689|16.566062|2.002961|1.771862|2.384865|1.569404|2.716450|1.444282|1.315844|1.241612|1.149172|1.172738|1.240449|0.033019|9.406586|1.476388|2.197518|0.124129|0.216016|0.500000| |5.645614|4.958983|5.641752|8.906524|17.714720|8.915046|47.714679|4.422081|3.488951|2.851290|2.748919|3.130291|4.043588|6.371372|3.952186|5.700333|4.244314|3.268365|22.165630|2.426864|2.184362|3.092459|2.013641|3.576703|1.768342|1.589879|1.513412|1.361596|1.359937|1.450013|0.038539|10.739244|1.746003|2.584340|0.124130|0.107624|0.124037|0.500000| |8.911008|5.649120|4.950583|5.642245|8.929841|17.717966|27.844968|3.143431|2.670543|2.309674|2.264066|2.523632|3.018676|4.625038|3.190733|4.895327|3.505716|2.982947|21.263463|2.411414|2.220587|3.169437|2.089084|3.736850|1.831899|1.653011|1.586309|1.431468|1.429881|1.501997|0.039419|11.078771|1.797386|2.639671|0.214565|0.124117|0.107518|0.215666|0.500000| |3.032084|3.628700|4.851522|4.898545|3.665179|3.044753|48.148896|8.967638|17.735734|8.919591|5.669395|4.959913|5.633684|5.718466|3.280265|5.402034|2.770345|2.308579|14.176315|1.737926|1.551402|2.088527|1.388234|2.409573|1.288023|1.182667|1.118594|1.038071|1.054817|1.121387|0.030238|8.455488|1.314743|1.942286|0.072667|0.093761|0.164229|0.095092|0.073070|0.500000| |2.411517|2.843705|3.453366|3.295888|2.669877|2.356133|27.851112|5.626853|8.915991|17.728409|8.889232|5.626734|4.917216|4.916252|3.048831|5.415649|2.496432|2.174573|13.096866|1.661198|1.476400|1.954529|1.301653|2.236756|1.226708|1.129802|1.062069|0.993846|1.018676|1.084571|0.029328|8.262706|1.269015|1.879510|0.060018|0.077529|0.115297|0.069841|0.058077|0.214619|0.500000| |2.310184|2.663919|3.115529|3.000709|2.520569|2.261318|24.069918|4.957207|5.669733|8.921998|17.715291|8.976599|5.649387|5.678485|3.763329|7.280237|2.897686|2.580930|14.844980|1.914042|1.665041|2.161537|1.423141|2.410932|1.350727|1.235098|1.146242|1.072812|1.110603|1.192977|0.032249|9.239227|1.420014|2.131404|0.058151|0.072783|0.098997|0.066375|0.056381|0.124332|0.213996|0.500000| |2.657218|2.987429|3.489787|3.511887|3.008315|2.664497|27.471642|5.640517|4.967182|5.641983|8.930231|17.830202|8.938687|9.672512|6.916962|15.073632|4.473672|3.842380|20.170433|2.531876|2.114699|2.710111|1.738593|2.909274|1.632764|1.466725|1.343027|1.242834|1.291793|1.405620|0.037815|11.023828|1.731833|2.657322|0.066150|0.078933|0.104297|0.079803|0.066418|0.107791|0.124028|0.216740|0.500000| |3.858554|4.053489|5.066065|6.620038|5.875882|4.419587|54.041469|7.563623|4.888904|4.068091|4.302494|5.786035|9.390222|26.058843|9.464674|10.876506|7.783520|4.825817|26.876777|2.903433|2.442201|3.290758|2.074026|3.546871|1.856428|1.645861|1.523919|1.376633|1.401543|1.525024|0.040763|11.646728|1.898674|2.898048|0.089797|0.095530|0.129859|0.166369|0.107148|0.115767|0.092223|0.098559|0.145142|0.500000| |3.050665|2.981819|3.284523|3.860639|4.020668|3.488083|28.077773|3.908881|3.069895|2.812522|3.083922|3.935463|4.755347|9.824235|8.924421|10.956579|17.532744|8.829138|46.667352|4.291883|3.400283|4.559539|2.722867|4.554247|2.373872|2.041251|1.848543|1.635631|1.669100|1.861061|0.049653|14.359858|2.438013|3.829710|0.075768|0.073344|0.084385|0.120198|0.092925|0.076108|0.067485|0.076567|0.113451|0.217671|0.500000| |4.012764|3.809850|4.052965|4.690922|5.099422|4.615651|29.565071|4.020480|3.128979|2.829415|3.063960|3.878095|4.782392|9.767737|8.941521|11.023611|17.531632|8.826716|46.721507|4.291878|3.399130|4.563842|2.723166|4.564297|2.366592|2.035254|1.851662|1.645628|1.686398|1.853413|0.048731|14.345181|2.432086|3.826248|0.098271|0.091551|0.099583|0.142773|0.120835|0.077964|0.067860|0.075626|0.109694|0.216843|0.303566|0.500000| |2.952423|2.899577|2.953181|3.080799|3.148104|3.073906|20.231115|3.016157|2.538892|2.460752|2.786281|3.459721|3.686169|6.430417|6.912358|12.536707|8.872470|17.613368|56.112552|6.604492|4.407028|5.248215|3.018567|4.775449|2.733888|2.300078|2.014759|1.806847|1.911531|2.141304|0.055767|17.519282|3.002900|5.052248|0.077151|0.074977|0.077143|0.085715|0.082364|0.063076|0.060358|0.072438|0.107096|0.121142|0.173571|0.211518|0.500000| |2.498711|2.479510|2.611694|2.805170|2.835967|2.661925|19.730711|2.966789|2.505875|2.448258|2.799245|3.497168|3.671141|6.441873|6.894339|12.409364|8.868782|17.608347|56.110001|6.610613|4.413274|5.246596|3.020472|4.767449|2.746820|2.309953|2.011730|1.794342|1.887080|2.154016|0.057187|17.551974|3.015648|5.062933|0.064714|0.063926|0.069364|0.080000|0.071659|0.062058|0.060064|0.073209|0.110457|0.121247|0.211725|0.173504|0.302877|0.500000| |2.302657|2.196498|2.171075|2.250890|2.367489|2.394685|14.917618|2.145659|1.885827|1.840687|2.025735|2.359554|2.457185|3.960474|3.603626|6.513674|4.405056|6.598709|56.128411|17.565516|9.063783|8.383488|4.442402|6.398551|4.139922|3.249521|2.672485|2.357867|2.576691|3.002739|0.075692|26.336625|5.000192|9.956317|0.062668|0.057943|0.056891|0.065798|0.067159|0.048246|0.046530|0.053993|0.071294|0.078506|0.108603|0.116285|0.202096|0.168281|0.500000| |2.069129|1.998272|2.026293|2.138603|2.227854|2.185830|14.727334|2.130049|1.874119|1.837415|2.033159|2.374597|2.455978|3.968896|3.607831|6.509504|4.412568|6.616773|56.136127|17.565700|9.063487|8.346730|4.435863|6.365786|4.173049|3.270103|2.660681|2.326769|2.513875|3.031851|0.079196|26.388287|5.042323|9.989998|0.055488|0.052424|0.053608|0.063152|0.061012|0.047831|0.046441|0.054375|0.072371|0.078632|0.116463|0.108753|0.168664|0.202966|0.304204|0.500000| |1.391500|1.302508|1.283129|1.347295|1.447144|1.473111|9.219762|1.257651|1.153354|1.115086|1.166297|1.274242|1.332856|2.009592|1.594044|2.757376|1.809084|1.997689|17.280344|2.681866|3.388502|5.233959|5.308523|10.413574|6.147699|8.878577|17.567301|8.603592|5.731509|6.125101|0.167115|28.815358|4.357518|4.738759|0.038728|0.034603|0.033789|0.041646|0.043108|0.030774|0.029146|0.031343|0.036631|0.041845|0.050844|0.050224|0.053700|0.054489|0.069262|0.070850|0.500000| |1.505241|1.396021|1.360041|1.421128|1.537562|1.587865|9.573710|1.301412|1.190114|1.147288|1.198782|1.312328|1.378133|2.083909|1.657375|2.862040|1.891449|2.095411|18.335227|2.847586|3.646815|5.740823|6.010597|12.115508|6.685221|8.979743|17.601715|8.593274|6.121036|5.849204|0.138049|29.421236|4.611048|5.035035|0.042269|0.037131|0.035623|0.043982|0.046814|0.031759|0.029941|0.032136|0.037667|0.043440|0.052448|0.053274|0.057099|0.056112|0.075110|0.072790|0.304737|0.500000| |1.234711|1.166527|1.145576|1.187935|1.260641|1.287197|8.130532|1.121533|1.039110|1.013200|1.060808|1.148890|1.187504|1.766465|1.399033|2.455123|1.551901|1.713321|14.185083|2.245585|2.722248|3.897170|3.551470|6.355814|4.388756|6.325823|8.738918|17.561624|8.791418|6.783192|0.197067|29.391150|3.703580|4.048032|0.034538|0.031304|0.030397|0.035892|0.037341|0.027753|0.026639|0.028725|0.033103|0.036437|0.043128|0.042947|0.046878|0.047133|0.059932|0.060376|0.223464|0.175711|0.500000| |1.293785|1.213722|1.181209|1.220044|1.301931|1.344266|8.255254|1.133538|1.049211|1.019900|1.064828|1.153071|1.196350|1.780338|1.407918|2.464236|1.564989|1.722134|14.311271|2.245051|2.717090|3.936072|3.595555|6.568284|4.276941|5.850824|8.650462|17.598562|8.678081|5.702407|0.141116|27.346634|3.577141|3.975512|0.036476|0.032626|0.031220|0.036915|0.039229|0.028071|0.026807|0.028767|0.033121|0.036802|0.043148|0.043821|0.047563|0.046723|0.060873|0.059064|0.185564|0.219580|0.303354|0.500000| |1.244322|1.183264|1.157324|1.187575|1.249786|1.281105|8.086062|1.129570|1.049105|1.030458|1.086105|1.176243|1.204522|1.786054|1.428681|2.542981|1.569693|1.761479|14.290276|2.354596|2.828743|3.814616|3.295934|5.486059|4.302191|5.726266|5.573978|8.632250|17.597422|8.668383|0.215332|40.329759|4.167295|4.497316|0.034924|0.031980|0.030835|0.035215|0.036877|0.027903|0.027105|0.029566|0.034125|0.036466|0.042958|0.043277|0.049091|0.048641|0.064719|0.063610|0.127881|0.128544|0.218336|0.195534|0.500000| 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