Version2.1 2020-11-30T15:06:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc2c1nc(s2)NC(=O)c3ccc(cc3)CNS(=O)(=O)c4ccc(cc4)C(=O)C C28840714 RHF 6-31G(d) (6D,7F) Cc1cccc2c1nc(s2)NC(=O)c3ccc(cc3)CNS(=O)(=O)c4ccc(cc4)C(=O)C C01[X(C24H21N3O4S2)] 156 C1 545 O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(=O)C)Nc1sc2c(n1)c(C)ccc2 O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(=O)C)Nc1sc2c(n1)c(C)ccc2 CC(=O)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3sc4cccc(C)c4n3 InChIKey=CCRCOORHZLEHOG-UHFFFAOYSA-N InChI=1S/C24H21N3O4S2/c1-15-4-3-5-21-22(15)26-24(32-21)27-23(29)19-8-6-17(7-9-19)14-25-33(30,31)20-12-10-18(11-13-20)16(2)28/h3-13,25H,14H2,1-2H3,(H,26,27,29) InChI=1/C24H21N3O4S2/c1-15-4-3-5-21-22(15)26-24(32-21)27-23(29)19-8-6-17(7-9-19)14-25-33(30,31)20-12-10-18(11-13-20)16(2)28/h3-13,25H,14H2,1-2H3,(H,26,27,29)/f/h27H Cc1cccc2c1nc(s2)NC(=O)c3ccc(cc3)CNS(=O)(=O)c4ccc(cc4)C(=O)C C01[X(C24H21N3O4S2)] 156 C01 545 O=C(c1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)C(=O)C)Nc1sc2c(n1)c(C)ccc2 O=C([C]1[CH][CH][C]([CH][CH]1)CNS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)C)NC1=N[C]2[C]([CH][CH][CH][C]2C)S1 C[C]1[CH][CH][CH][C]2SC(=N[C]12)NC(=O)[C]3[CH][CH][C]([CH][CH]3)CN[S](=O)(=O)[C]4[CH][CH][C]([CH][CH]4)C(C)=O InChIKey=CCRCOORHZLEHOG-UHFFFAOYSA-N InChI=1S/C24H21N3O4S2/c1-15-4-3-5-21-22(15)26-24(32-21)27-23(29)19-8-6-17(7-9-19)14-25-33(30,31)20-12-10-18(11-13-20)16(2)28/h3-13,25H,14H2,1-2H3,(H,26,27,29) InChI=1/C24H21N3O4S2/c1-15-4-3-5-21-22(15)26-24(32-21)27-23(29)19-8-6-17(7-9-19)14-25-33(30,31)20-12-10-18(11-13-20)16(2)28/h3-13,25H,14H2,1-2H3,(H,26,27,29)/f/h27H 3271.4058807994 -2178.8671789 1-A 37341.5770 125 420 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.22159 -91.97823 -20.57380 -20.56532 -20.56403 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0.6791 0.3409 0.2621 0.2985 0.3332 0.2979 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 6 6 6 7 6 16 7 6 8 6 6 6 6 6 6 6 7 16 8 8 6 6 6 6 6 6 6 8 6 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 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 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 12.00000 12.00000 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 5130.2990 65716.7127 68535.3601 0.99996 -0.00804 0.00272 0.00809 0.99979 -0.01889 -0.00257 0.01891 0.99982 1 0.01688 0.00132 0.00126 0.35178 0.02746 0.02633 9.64 15.37 24.75 39.19 44.07 56.39 64.68 88.59 106.06 117.43 135.24 165.22 180.47 209.69 224.62 232.71 254.66 273.59 282.20 295.25 343.26 361.03 369.88 382.75 391.79 478.60 511.59 529.22 540.01 555.84 598.31 626.91 651.47 653.96 658.61 679.41 726.24 749.77 768.71 779.76 813.78 821.20 835.43 847.24 876.70 888.99 905.26 926.30 933.25 956.44 993.72 1003.00 1010.39 1016.50 1031.24 1068.50 1098.77 1125.92 1163.98 1208.69 1212.79 1218.99 1249.95 1279.87 1351.70 1361.86 1373.34 1381.75 1390.93 1392.59 1396.48 1452.34 1456.97 1514.60 1574.99 1576.13 1588.46 1592.21 1599.93 1603.24 1608.37 1613.98 1624.55 1668.57 1687.36 1693.93 1694.31 1710.92 1728.68 1733.05 1740.89 1750.03 1797.89 1831.59 1868.61 1870.65 1881.02 1891.12 1896.54 1909.57 1945.36 1973.69 1981.77 1992.35 2002.23 2023.95 2067.07 2090.82 2103.98 2124.50 2187.68 2220.83 2244.43 2257.14 2266.99 2278.39 2321.83 2325.90 2337.12 2340.61 2354.83 2361.06 2386.18 2389.07 2408.66 2443.20 2532.70 2540.60 2546.77 2564.58 2596.43 2606.29 2623.08 2822.51 2876.88 4621.69 4626.97 4627.00 4704.77 4714.00 4726.41 4745.44 4794.00 4830.18 4844.56 4852.07 4852.34 4875.16 4883.92 4887.01 4895.22 4911.44 4917.75 4924.54 5488.23 5586.40 0.444813 0.472875 0.473819 0.379469 -2178.422366 -2178.394304 -2178.393360 -2178.487710 3.164515D-04 MUNgauss RevisionA2.0 retrievium 30-Nov-2020 DUDE Cc1cccc2c1nc(s2)NC(=O)c3ccc(cc3)CNS(=O)(=O)c4ccc(cc4)C(=O)C C28840714 RHF 6-31G(d) (6D,10F) C1 479.097350 |X|Y|Z| 47.983019 28.170268 185.055780 63.007716 26 6 7 16 21 3 2 |36.858105| |12.636611|36.858105| |7.523937|13.797265|36.858105| |4.981309|7.838452|13.628023|36.858105| |4.385504|6.716280|7.892554|13.833959|36.858105| |5.005445|7.857798|6.958993|8.052700|13.714491|36.858105| |7.542745|13.610075|8.035394|6.907392|7.849527|13.715919|36.858105| |6.450931|7.729611|5.178123|4.601500|5.231121|8.141498|13.732830|53.358707| |4.526856|5.410002|4.189117|4.080361|4.999448|7.855826|8.702380|20.414603|36.858105| |3.754147|4.856321|4.260381|4.698803|6.720302|10.875978|7.398963|10.011247|10.872560|388.023441| |3.694919|4.020060|3.247755|3.149138|3.685313|5.023268|5.450609|11.320512|13.788108|48.971523|53.358707| |2.931740|3.191245|2.723326|2.726550|3.210911|4.110648|4.100023|7.240642|7.749718|42.473050|18.958592|36.858105| |2.707767|3.038037|2.677495|2.773430|3.360361|4.217562|3.903332|6.343840|6.733456|47.770476|11.556723|15.912166|73.516695| |2.548772|2.658711|2.297494|2.268463|2.575684|3.138722|3.217273|5.509715|5.065050|28.925594|10.666081|12.724616|14.340295|36.858105| |2.180349|2.281183|2.023130|2.025124|2.291201|2.701721|2.697797|4.380825|3.902199|24.562107|7.116895|7.736781|12.053109|13.738543|36.858105| |1.948766|2.000386|1.788888|1.777901|1.972632|2.276355|2.300099|3.669728|3.113385|19.709569|5.395948|5.081409|8.093884|7.927745|13.756935|36.858105| |1.957033|1.968227|1.748401|1.713264|1.873662|2.159366|2.231208|3.587289|2.952848|18.126811|5.110285|4.445045|6.781169|6.827823|7.911552|13.739284|36.858105| |2.211170|2.196677|1.917306|1.854075|2.021115|2.365540|2.501033|4.136596|3.375216|19.704080|6.059707|5.008277|7.134026|7.914630|6.881097|7.957052|13.694001|36.858105| |2.569626|2.586623|2.214796|2.139559|2.367437|2.853733|3.039465|5.250668|4.458869|24.536995|8.899638|7.479592|9.409273|13.677628|7.946254|6.892684|7.919266|13.796669|36.858105| |1.721387|1.716027|1.543103|1.510743|1.631674|1.845059|1.905108|2.991260|2.398802|15.074064|3.952200|3.285024|5.229345|4.426430|5.017084|7.559216|12.584242|7.558052|5.022896|36.858105| |1.719058|1.686409|1.512100|1.465127|1.564488|1.763973|1.847714|2.900544|2.273157|14.093827|3.696254|2.940450|4.635509|3.800303|4.034355|5.336320|7.805703|6.429077|4.457966|13.068446|53.358707| |1.542265|1.502785|1.360238|1.316037|1.391100|1.547485|1.620686|2.499981|1.927061|12.128113|3.039765|2.366392|3.807443|2.893679|3.017131|3.727267|4.803461|4.347717|3.323467|7.043950|15.865279|388.023441| |1.553652|1.496679|1.352696|1.299142|1.362340|1.512250|1.598417|2.461112|1.868929|11.681531|2.917115|2.218579|3.557037|2.649266|2.696775|3.185918|3.943115|3.796305|3.042498|4.988968|10.631818|94.904442|73.516695| |1.513836|1.476455|1.339326|1.297086|1.370186|1.520762|1.590042|2.444370|1.882853|11.899719|2.956380|2.298336|3.711297|2.789006|2.862526|3.472872|4.480607|4.218867|3.241919|6.326726|10.525077|94.850179|13.546583|73.516695| |1.380199|1.357944|1.243003|1.213221|1.284034|1.414249|1.462109|2.222780|1.721939|11.100059|2.675662|2.108944|3.480963|2.523396|2.730836|3.377421|3.962279|3.396290|2.743328|5.663955|9.455189|76.231172|13.065411|13.095894|36.858105| |1.338497|1.315988|1.208244|1.179394|1.244954|1.365898|1.411328|2.134393|1.646795|10.663470|2.536652|1.987554|3.300132|2.338348|2.537016|3.064954|3.436917|2.983251|2.492658|4.486627|7.461916|49.428089|11.424842|8.813150|13.706642|36.858105| |1.235286|1.221258|1.129743|1.108687|1.170163|1.274568|1.306956|1.957241|1.511982|9.937270|2.303247|1.810463|3.052052|2.092822|2.291901|2.721765|2.923204|2.538410|2.180918|3.651892|5.530712|33.664801|7.833225|6.824770|7.971431|13.809659|36.858105| |1.178309|1.170861|1.087629|1.072217|1.133790|1.230730|1.254345|1.869981|1.450071|9.621848|2.201464|1.741869|2.963235|2.005311|2.209488|2.622619|2.783753|2.404133|2.075202|3.485621|4.945991|29.815096|6.563772|6.571886|6.885497|7.913362|13.671454|36.858105| |1.206893|1.200387|1.112966|1.097517|1.163050|1.265754|1.289778|1.928927|1.500657|9.937604|2.290587|1.821490|3.090865|2.117930|2.332552|2.808087|3.040692|2.605626|2.213520|3.957023|5.419151|33.629654|6.851562|7.891767|7.972542|6.861817|7.930173|13.725898|36.858105| |1.303184|1.290607|1.188322|1.166516|1.237030|1.355830|1.390533|2.099111|1.633317|10.670866|2.521789|2.004013|3.352287|2.376221|2.595604|3.194773|3.639570|3.099142|2.544919|5.108526|7.210842|49.457285|8.890466|11.627880|13.771381|7.892529|6.858494|7.907448|13.736709|36.858105| |1.088858|1.085693|1.015218|1.004684|1.060827|1.143452|1.159218|1.712959|1.326448|8.904529|1.991650|1.572608|2.705644|1.777914|1.956724|2.266357|2.340639|2.050258|1.813344|2.793730|3.875700|22.392289|5.119838|5.107772|4.458186|5.056441|7.659233|12.640189|7.503395|5.002615|36.858105| |1.065844|1.062013|0.994889|0.984337|1.037210|1.115285|1.130853|1.666032|1.286280|8.650023|1.921903|1.510337|2.602926|1.693240|1.857271|2.123567|2.173234|1.921205|1.718184|2.533939|3.562546|20.230886|4.788211|4.547702|3.845367|4.598079|6.892112|8.131259|5.289486|4.009420|15.962894|73.516695| |1.033454|1.034088|0.970991|0.964302|1.018610|1.093499|1.103465|1.622521|1.257908|8.514233|1.879053|1.486306|2.576249|1.667397|1.831908|2.100630|2.152245|1.897728|1.693096|2.532759|3.410944|19.494825|4.404394|4.654880|3.657475|3.802232|4.934117|7.315831|6.362429|4.348600|12.595300|14.353091|36.858105| |17.561557|8.861477|5.870006|4.278673|3.938866|4.590253|6.717151|8.824468|4.570636|25.948556|5.232554|3.020889|4.877701|2.656454|2.241535|2.011548|2.045398|2.347337|2.739107|1.796190|2.441392|11.452180|2.878544|2.831485|1.427850|1.374982|1.263359|1.206780|1.242544|1.348966|1.110707|1.925811|1.055215|0.500000| |17.561479|8.861232|5.869773|4.278513|3.938795|4.589959|6.716850|8.820794|4.569660|25.957940|5.227024|3.023663|4.895519|2.654064|2.268728|2.030662|2.042673|2.310680|2.683336|1.793054|2.459157|11.469787|2.909710|2.787767|1.439582|1.402977|1.290649|1.223557|1.248113|1.349377|1.128280|1.968178|1.065353|0.303158|0.500000| |17.579961|8.873734|7.222866|4.723086|3.933544|4.167964|5.568266|6.454510|3.622432|22.593499|4.156849|2.514428|4.188147|2.226441|1.940109|1.755597|1.765926|1.974175|2.249217|1.574313|2.148169|10.183500|2.574261|2.502928|1.288966|1.253822|1.161836|1.109539|1.134097|1.219664|1.029460|1.794923|0.978828|0.300947|0.300949|0.500000| |6.971255|8.971150|17.708101|8.917503|5.643030|4.996024|5.683965|5.668994|3.438302|24.424974|3.801396|2.381927|4.147241|2.059028|1.830802|1.640755|1.614629|1.765320|2.009072|1.440523|1.933735|9.169151|2.290763|2.258949|1.180285|1.149845|1.076882|1.036450|1.058803|1.128381|0.969560|1.691790|0.927839|0.151740|0.151733|0.221602|0.500000| |4.076836|5.616537|8.895858|17.718766|8.960315|5.691037|4.970203|4.972016|3.335827|27.365441|3.655973|2.386928|4.350455|2.023663|1.834168|1.626616|1.567495|1.681603|1.913752|1.395674|1.843812|8.715792|2.152152|2.150302|1.136888|1.107520|1.045758|1.013661|1.036080|1.096522|0.953884|1.663731|0.917908|0.099286|0.099282|0.112819|0.216408|0.500000| |3.515730|4.870815|5.613698|8.899725|17.726567|8.848774|5.598054|5.771437|4.311750|44.071301|4.546071|3.041563|5.841605|2.455909|2.228285|1.920214|1.806247|1.922434|2.230827|1.579587|2.048083|9.534170|2.323682|2.350230|1.247686|1.210550|1.143706|1.112627|1.141138|1.208123|1.045214|1.817000|1.007003|0.089825|0.089825|0.089703|0.123997|0.214598|0.500000| |3.855249|3.949111|3.134353|2.943390|3.309555|4.361171|5.060719|10.802787|9.563965|37.379157|26.048903|9.263803|10.841057|7.400687|4.908921|3.932684|3.917999|4.894394|7.348173|3.033745|3.958725|16.926460|4.107256|4.097456|2.054265|1.945012|1.747442|1.657298|1.723700|1.913937|1.489518|2.555694|1.397613|0.113877|0.114186|0.087943|0.076176|0.070177|0.082577|0.500000| |2.114358|2.250909|2.022128|2.056089|2.354265|2.753680|2.674868|4.238601|3.827694|25.640177|6.609575|7.261752|13.505578|8.958200|17.755427|8.898846|5.632727|4.959266|5.658244|4.088590|4.603391|18.770757|4.242950|4.457423|2.468195|2.332387|2.152307|2.089680|2.183912|2.375196|1.882732|3.196853|1.774072|0.059648|0.060884|0.052472|0.050667|0.051914|0.064487|0.121070|0.500000| |1.773293|1.825441|1.653381|1.654147|1.830076|2.078910|2.078021|3.243141|2.722391|17.818818|4.523712|4.148796|7.008849|5.648523|8.945349|17.710696|8.911122|5.649166|4.961724|7.002973|6.744156|25.731746|5.449142|5.932303|3.498646|3.213300|2.919590|2.848532|3.037218|3.377338|2.471180|4.101715|2.289721|0.050492|0.051230|0.044772|0.042329|0.042374|0.049927|0.090654|0.215204|0.500000| |2.163173|2.110588|1.843731|1.766323|1.899276|2.201962|2.357210|3.861929|3.046693|17.800175|5.250045|4.075234|5.956106|5.637023|4.957398|5.656205|8.913281|17.732135|8.939274|7.022949|9.349966|34.592091|7.616973|8.673365|3.540517|3.053940|2.555692|2.410045|2.630160|3.188918|2.039636|3.389181|1.885618|0.064394|0.062733|0.054011|0.047566|0.044660|0.049992|0.120385|0.107652|0.124181|0.500000| |2.883163|2.853615|2.396076|2.276404|2.497322|3.045617|3.350046|5.972717|4.893955|25.436278|9.727156|6.820222|8.611950|8.846705|5.636856|4.963414|5.654697|8.998869|17.722538|4.108734|5.246655|21.580585|5.074978|5.349783|2.490227|2.275270|1.997914|1.900924|2.021608|2.313119|1.672647|2.827944|1.567738|0.087354|0.083359|0.069264|0.060286|0.056122|0.064387|0.249622|0.124064|0.107692|0.217660|0.500000| |1.665194|1.658440|1.496666|1.465899|1.578953|1.776791|1.832547|2.858425|2.280121|14.426182|3.710884|3.052741|4.902534|3.994454|4.353478|5.984602|8.912969|6.698575|4.608716|17.618328|12.617247|48.678586|8.338379|13.310066|5.423222|4.098764|3.406530|3.373524|4.002852|5.310103|2.716759|4.320338|2.522959|0.048573|0.047778|0.042449|0.038906|0.037712|0.042516|0.078848|0.100760|0.155257|0.188125|0.108724|0.500000| |1.611166|1.618056|1.467696|1.447338|1.566096|1.757078|1.794149|2.781836|2.239293|14.391032|3.630875|3.052790|5.005890|3.981871|4.788337|7.339146|8.894030|5.589231|4.189710|17.542613|12.263432|43.271940|7.900534|9.480294|5.978037|4.850950|4.084121|3.971830|4.515319|5.644585|3.152275|5.029848|2.838210|0.046325|0.046573|0.041111|0.038095|0.037309|0.042409|0.076014|0.113746|0.225938|0.140821|0.096460|0.301906|0.500000| |1.758180|1.721633|1.540680|1.490050|1.589906|1.795232|1.885776|2.966092|2.318875|14.315425|3.769370|2.979534|4.685094|3.816967|4.067138|5.250584|7.031309|5.925318|4.368100|9.051001|25.925204|61.081650|13.378298|10.168371|6.162534|5.562816|4.113006|3.528855|3.671192|4.598351|2.805738|4.687123|2.429148|0.050612|0.051786|0.044795|0.040203|0.038228|0.042401|0.082804|0.095590|0.136372|0.167272|0.105002|0.179841|0.209277|0.500000| |1.385772|1.354842|1.240045|1.204977|1.268277|1.394018|1.449110|2.197341|1.685447|10.827226|2.595617|2.012848|3.318340|2.359908|2.526834|3.005995|3.382286|3.006784|2.530482|4.230924|7.463210|47.230006|13.000278|8.120024|8.900427|17.747556|8.919994|5.631392|4.949010|5.631572|4.121319|7.064098|3.196674|0.039479|0.040585|0.036053|0.032817|0.031387|0.034132|0.055721|0.064362|0.085910|0.085992|0.064568|0.105018|0.122123|0.166839|0.500000| |1.200422|1.186373|1.100528|1.080228|1.137466|1.234657|1.265320|1.886301|1.452233|9.580259|2.196440|1.717378|2.906865|1.960183|2.138657|2.490597|2.626482|2.312979|2.024680|3.148305|4.754381|27.785242|6.835087|5.719480|5.655413|8.922793|17.763704|8.943276|5.656350|4.948237|7.190478|13.919692|4.586935|0.033958|0.034915|0.031445|0.029197|0.028358|0.030901|0.046235|0.056365|0.074077|0.064369|0.051823|0.081055|0.096613|0.101094|0.214157|0.500000| |1.156953|1.154633|1.074817|1.063382|1.127333|1.222193|1.239829|1.844924|1.436873|9.594156|2.180962|1.737259|2.971678|2.001286|2.202338|2.616501|2.789743|2.411783|2.076544|3.522585|4.646485|27.866053|5.765090|6.939170|5.677130|4.948822|5.632699|8.878560|17.748707|8.975971|6.878581|8.573307|7.227945|0.033096|0.033090|0.030254|0.028418|0.027950|0.030821|0.045323|0.057777|0.078774|0.067369|0.052909|0.101650|0.110731|0.087122|0.107505|0.124142|0.500000| |1.318925|1.307198|1.202875|1.181158|1.253748|1.375459|1.410220|2.130970|1.660417|10.842772|2.568104|2.043824|3.414697|2.430690|2.632872|3.234195|3.748476|3.227309|2.630106|5.287981|7.036268|47.244720|8.233990|13.481658|8.928866|5.631240|4.948083|5.629967|8.890046|17.759759|4.071486|5.938508|3.806145|0.038104|0.037761|0.034259|0.031703|0.030824|0.034012|0.054089|0.066491|0.093523|0.093295|0.066597|0.167695|0.155152|0.119354|0.124099|0.107506|0.216033|0.500000| 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