Version2.1 2021-01-14T02:21:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 23-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@H](N3)c5ccc(cc5)O C20679261 RHF 6-31G(d) (6D,7F) COc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@H](N3)c5ccc(cc5)O C01[X(C25H24N2O4S1)] 162 C1 532 COc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(cc1)O COc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(cc1)O COc1ccc(N[S](=O)(=O)c2ccc3N[C@@H]([C@H]4CC=C[C@@H]4c3c2)c5ccc(O)cc5)cc1 InChIKey=IIMVFJZFNJJDIX-WRALFONMSA-N InChI=1S/C25H24N2O4S/c1-31-19-11-7-17(8-12-19)27-32(29,30)20-13-14-24-23(15-20)21-3-2-4-22(21)25(26-24)16-5-9-18(28)10-6-16/h2-3,5-15,21-22,25-28H,4H2,1H3/t21-,22-,25+/m0/s1 InChI=1/C25H24N2O4S/c1-31-19-11-7-17(8-12-19)27-32(29,30)20-13-14-24-23(15-20)21-3-2-4-22(21)25(26-24)16-5-9-18(28)10-6-16/h2-3,5-15,21-22,25-28H,4H2,1H3/t21-,22-,25+/m0/s1 COc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@H](N3)c5ccc(cc5)O C01[X(C25H24N2O4S1)] 162 C01 532 COc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1ccc(cc1)O CO[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@@H]1[C@H](N2)[C]1[CH][CH][C]([CH][CH]1)O CO[C]1[CH][CH][C]([CH][CH]1)N[S](=O)(=O)[C]2[CH][CH][C]3N[C@H]([C]4[CH][CH][C](O)[CH][CH]4)[C@H]5CC=C[C@@H]5[C]3[CH]2 InChIKey=IIMVFJZFNJJDIX-WRALFONMSA-N InChI=1S/C25H24N2O4S/c1-31-19-11-7-17(8-12-19)27-32(29,30)20-13-14-24-23(15-20)21-3-2-4-22(21)25(26-24)16-5-9-18(28)10-6-16/h2-3,5-15,21-22,25-28H,4H2,1H3/t21-,22-,25+/m0/s1 InChI=1/C25H24N2O4S/c1-31-19-11-7-17(8-12-19)27-32(29,30)20-13-14-24-23(15-20)21-3-2-4-22(21)25(26-24)16-5-9-18(28)10-6-16/h2-3,5-15,21-22,25-28H,4H2,1H3/t21-,22-,25+/m0/s1 3280.9234265693 -1766.4350626 1-A 19244.6131 118 414 532 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128.1771 68.0497 59.8134 65.6338 47.6144 99.7028 71.2572 171.3698 83.9875 54.4860 57.0690 144.1523 76.4141 105.3292 53.1733 80.9429 96.1989 0.6447 0.7442 0.7298 0.7500 0.7395 0.7481 0.7008 0.7382 0.4674 0.7367 0.6363 0.7480 0.4351 0.1469 0.5259 0.5043 0.2971 0.3918 0.7153 0.7498 0.4261 0.7500 0.6081 0.6646 0.4933 0.6223 0.7418 0.7233 0.1698 0.1422 0.1400 0.7210 0.5870 0.5198 0.0896 0.7332 0.3291 0.1416 0.3044 0.5189 0.4048 0.1786 0.5521 0.3886 0.5764 0.2989 0.6834 0.5582 0.5837 0.6470 0.7104 0.5450 0.7255 0.3874 0.7173 0.6517 0.3353 0.2712 0.1070 0.1217 0.0828 0.1828 0.7480 0.7334 0.0855 0.7438 0.1648 0.6385 0.4342 0.2627 0.7351 0.4157 0.5633 0.5465 0.7092 0.7380 0.4739 0.6493 0.2189 0.3794 0.4332 0.2091 0.3294 0.5131 0.5330 0.4774 0.7428 0.4226 0.7231 0.1646 0.6203 0.3192 0.2526 0.3652 0.1844 0.7471 0.4219 0.1515 0.7048 0.2392 0.3516 0.1842 0.7125 0.1188 0.4991 0.2612 0.1630 0.2810 0.3975 0.1927 0.5410 0.6222 0.3568 0.7040 0.3657 0.6509 0.7249 0.5735 0.3717 0.5816 0.3928 0.2622 0.5686 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0.6658 0.4142 0.2803 0.4387 0.5689 0.3231 0.7022 0.7671 0.5260 0.8263 0.5355 0.7885 0.8405 0.7289 0.5420 0.7354 0.5641 0.4155 0.7250 0.7303 0.8325 0.8520 0.5486 0.7933 0.2765 0.8563 0.7214 0.7229 0.8375 0.7224 0.7196 0.6728 0.6132 0.3390 0.3431 0.6576 0.3339 0.0507 0.6329 0.6220 0.8502 0.6677 0.6262 0.6051 0.5484 0.6668 0.7609 0.2774 0.4072 0.3052 0.2491 0.7874 0.3175 0.3581 0.2835 0.3642 0.3229 0.4413 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 55 56 6 8 6 6 6 6 6 6 7 16 8 8 6 6 6 6 6 6 6 1 6 6 6 6 1 6 1 7 6 6 6 6 6 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 15.99491 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 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 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 10288.5950 26492.0710 33529.6282 0.99981 0.01961 -0.00197 -0.01963 0.99975 -0.01084 0.00176 0.01088 0.99994 1 0.00842 0.00327 0.00258 0.17541 0.06812 0.05383 12.36 19.81 33.00 47.62 55.05 80.83 91.31 116.48 138.59 159.55 182.39 190.16 240.07 267.30 288.02 306.83 332.41 340.08 378.57 400.41 442.32 461.39 477.76 491.83 503.22 544.61 560.75 567.12 604.59 643.94 651.34 658.64 670.51 672.18 680.30 696.47 720.39 744.14 761.94 818.57 822.15 834.48 853.48 886.56 919.46 939.22 956.98 995.25 1011.01 1020.56 1046.08 1113.78 1137.19 1157.44 1161.54 1177.39 1212.20 1213.28 1244.59 1301.22 1308.33 1325.29 1328.57 1330.51 1348.76 1359.43 1375.98 1404.12 1424.06 1451.57 1467.58 1516.34 1547.54 1550.01 1561.05 1572.44 1572.95 1574.13 1589.19 1597.02 1598.94 1645.91 1657.46 1702.48 1716.75 1726.36 1729.24 1742.52 1768.41 1780.75 1790.84 1797.72 1811.08 1820.90 1851.82 1861.85 1864.36 1865.07 1867.58 1895.51 1916.50 1916.96 1936.37 1956.44 1960.05 2020.31 2029.44 2031.44 2057.63 2066.11 2072.79 2096.98 2107.38 2109.11 2119.30 2143.65 2171.98 2203.42 2222.63 2235.99 2258.58 2314.31 2317.94 2347.44 2361.28 2375.64 2382.78 2389.23 2393.39 2442.14 2442.78 2545.07 2564.16 2579.80 2590.04 2622.04 2623.36 2635.17 4497.36 4570.13 4577.18 4618.13 4621.54 4687.01 4709.28 4789.18 4812.10 4833.19 4833.70 4842.22 4852.40 4858.18 4885.15 4886.86 4887.20 4894.85 4896.60 4911.44 4919.49 5499.62 5573.25 5922.78 0.482457 0.508296 0.509240 0.422451 -1765.952606 -1765.926767 -1765.925823 -1766.012611 2.910884D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE COc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@H](N3)c5ccc(cc5)O C20679261 RHF 6-31G(d) (6D,10F) C1 448.145679 |X|Y|Z| 69.388777 115.663572 32.429534 63.847248 27 6 7 16 24 2 1 |36.858105| |13.610267|73.516695| |8.015911|25.128255|36.858105| |5.261039|14.585858|13.680890|36.858105| |3.989918|9.423353|7.935982|13.831795|36.858105| |3.789398|8.199748|6.839741|7.920655|13.690117|36.858105| |4.516114|9.238516|7.931881|6.891000|7.969471|13.790271|36.858105| |6.728011|13.986428|13.739499|7.934631|6.883403|7.912913|13.721142|36.858105| |2.965151|6.097169|4.525363|5.131857|7.771101|13.371316|7.843723|5.139022|53.358707| |2.574778|5.123257|3.597676|3.913826|5.209199|7.063872|5.597468|4.069347|15.711873|388.023441| |2.705627|5.215258|3.632396|3.677068|4.516350|6.230341|6.018418|4.368153|10.470992|94.775948|73.516695| |2.193541|4.306136|2.918397|3.177617|4.068738|5.032159|4.162916|3.218562|10.660259|94.617680|13.554818|73.516695| |2.503599|5.074147|3.476608|3.952262|5.128258|5.718124|4.507980|3.648694|9.404822|77.077177|13.128536|13.084762|36.858105| |2.700806|5.462417|3.694192|4.088979|4.913341|5.222864|4.466709|3.828884|7.263792|49.560909|11.500110|8.830473|13.744223|36.858105| |2.496752|5.044497|3.259373|3.644066|4.118893|4.025357|3.523627|3.218953|5.442109|33.731053|7.856282|6.827843|7.956449|13.813168|36.858105| |2.197567|4.443220|2.825986|3.232846|3.683136|3.504335|3.003066|2.746538|4.919522|29.837746|6.554385|6.553774|6.845605|7.899933|13.639147|36.858105| |2.082322|4.214393|2.717241|3.152935|3.759371|3.637232|3.011475|2.672347|5.451293|33.708095|6.827109|7.869039|7.911696|6.829678|7.863099|13.497848|36.858105| |2.201150|4.460286|2.962572|3.439233|4.350268|4.462928|3.548265|2.999475|7.302623|49.583949|8.850705|11.508695|13.672396|7.920038|6.880428|7.920024|13.858521|36.858105| |1.823009|3.654226|2.299900|2.646906|3.058437|2.922664|2.475810|2.241733|4.353607|25.600238|5.340427|6.405855|4.976609|4.439601|5.067183|7.735410|12.643612|7.435447|36.858105| |1.696402|3.351949|2.092041|2.353124|2.677393|2.617322|2.272287|2.064143|3.906392|23.581132|5.069707|5.995694|4.435741|4.063427|4.645349|6.712892|9.045418|6.136722|17.425521|0.500000| 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|1.770411|3.524212|2.095924|2.361065|2.471756|2.255316|2.021661|1.961027|3.053298|16.776147|3.847440|3.947853|2.997828|3.195081|4.041648|5.175043|4.419413|3.377492|4.908739|0.128472|3.890904|4.107041|5.831966|7.477308|0.192573|12.540236|0.249770|10.562660|36.858105| |1.580160|3.100054|1.823130|2.018312|2.094424|1.937916|1.763723|1.718608|2.634981|14.479337|3.363083|3.459168|2.498614|2.634307|3.202424|3.882525|3.471366|2.780757|3.931084|0.108672|3.313243|3.602839|5.024694|5.393169|0.134852|7.539873|0.206043|7.191103|13.702878|36.858105| |1.524513|2.976279|1.724160|1.894870|1.930830|1.777606|1.634858|1.613850|2.388837|12.916019|3.029211|3.080304|2.173195|2.296676|2.724370|3.142230|2.836978|2.365321|3.112332|0.085039|2.745621|2.997121|3.931222|4.040135|0.107641|5.000850|0.134033|5.443794|7.868081|13.779133|36.858105| |1.627265|3.195715|1.831400|2.020449|2.024330|1.834895|1.690383|1.689212|2.426340|12.895802|3.031001|3.041982|2.157497|2.299193|2.713494|3.050507|2.730132|2.312327|2.897796|0.076990|2.583498|2.790423|3.536049|3.728511|0.105566|4.413685|0.111314|5.139896|6.810029|7.961229|13.746217|36.858105| |1.838926|3.669995|2.109637|2.365758|2.358802|2.096702|1.913002|1.918041|2.739223|14.426266|3.368740|3.354851|2.452629|2.642648|3.168640|3.567110|3.121104|2.619517|3.224005|0.083003|2.825975|3.000870|3.780026|4.241344|0.127220|4.990452|0.116756|6.030714|7.881437|6.910671|7.944355|13.733858|36.858105| |1.935163|3.900759|2.293892|2.613311|2.671290|2.370508|2.125424|2.097363|3.125384|16.691165|3.842784|3.859180|2.948375|3.192704|3.993774|4.775027|4.030243|3.218049|4.161973|0.104547|3.456962|3.610316|4.722972|5.897404|0.180601|7.497466|0.155870|8.716140|13.712609|8.004710|6.891544|7.941511|13.765312|36.858105| |1.534937|2.986889|1.689880|1.843177|1.824891|1.659873|1.545743|1.557770|2.185479|11.521985|2.730444|2.726570|1.885543|2.001363|2.306175|2.521859|2.293428|1.995367|2.410350|0.064454|2.203955|2.375173|2.890221|2.967165|0.084334|3.362301|0.087208|4.073773|4.593340|5.278868|8.134040|14.103376|7.932711|5.217380|73.516695| |17.646095|17.002323|5.883087|4.418505|3.415797|3.182564|3.619029|4.904655|3.503757|16.151233|4.198683|3.499062|2.244685|2.420575|2.290085|2.044035|1.930007|2.010325|1.712778|0.044386|1.617448|1.532022|1.546353|1.722358|0.051848|1.724352|0.044092|2.597624|1.713605|1.540124|1.500349|1.612334|1.816676|1.884767|2.728145|0.500000| |17.561842|16.438193|7.041034|4.768761|3.797909|3.741312|4.584817|6.731166|4.032949|18.039198|4.752790|3.884764|2.394399|2.524845|2.304741|2.048757|1.973243|2.110261|1.737215|0.045014|1.654651|1.549221|1.538291|1.710905|0.051298|1.689737|0.043405|2.550280|1.646961|1.477872|1.423678|1.509573|1.692187|1.782157|2.535996|0.299993|0.500000| |17.560913|16.436758|7.035365|4.761383|3.796363|3.737705|4.577534|6.735350|4.024081|18.807348|5.077634|3.961328|2.581632|2.846650|2.620254|2.262528|2.117462|2.236716|1.838310|0.047834|1.712990|1.598566|1.609492|1.817996|0.054339|1.832329|0.046964|2.820886|1.788870|1.597167|1.535497|1.631089|1.838325|1.943147|2.727555|0.299982|0.298939|0.500000| |4.873161|13.491482|8.952177|17.740069|8.901606|5.628368|4.963274|5.659277|5.651281|23.711005|5.523973|4.990363|3.501938|3.644925|3.429521|3.136436|3.031842|3.187426|2.609107|0.064118|2.470306|2.305960|2.299617|2.646001|0.084717|2.518488|0.061637|3.819936|2.454111|2.093895|1.986342|2.150965|2.549924|2.782004|3.499611|0.121373|0.120064|0.119862|0.500000| |3.333445|7.615484|5.646709|8.959704|17.707507|8.902726|5.659961|4.956715|9.693214|35.981906|7.317103|7.396358|5.356674|4.869743|4.248064|4.018943|4.264464|4.913668|3.486695|0.082420|3.359019|2.968499|2.814415|3.312780|0.107494|2.959285|0.071994|4.515916|2.700288|2.259834|2.067053|2.164323|2.541364|2.921032|3.436719|0.082201|0.088229|0.088251|0.214662|0.500000| |3.906703|7.441891|5.645250|4.964654|5.668573|8.977293|17.759217|8.908866|9.855944|40.893457|12.282186|7.731753|4.273277|4.161769|3.262152|2.793638|2.825095|3.357775|2.342166|0.060618|2.218106|1.965031|1.880700|2.142133|0.063200|2.062972|0.053353|3.209969|1.885231|1.661314|1.538188|1.576949|1.764016|1.954323|2.570950|0.088908|0.113002|0.112794|0.107755|0.124534|0.500000| 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|2.973316|5.918942|4.041361|4.226123|4.886509|5.481052|5.090955|4.372183|7.163018|47.198035|13.152451|8.139661|8.924598|17.755542|8.943342|5.630557|4.932614|5.639746|3.552102|0.092355|2.981051|2.554550|2.554076|3.172573|0.091901|3.240443|0.082316|5.727896|2.799090|2.361628|2.101024|2.121011|2.420017|2.839930|3.332141|0.072905|0.076924|0.089191|0.101871|0.125510|0.133585|0.106983|0.120690|0.500000| |2.547439|5.084187|3.195165|3.466300|3.706124|3.588403|3.288804|3.126200|4.673735|27.863106|6.876726|5.729871|5.655955|8.948989|17.707486|8.887580|5.605516|4.955088|4.136918|0.108633|3.192696|2.825499|3.042669|4.027139|0.114976|4.666472|0.114115|9.862968|4.005158|3.218671|2.783967|2.802350|3.277155|4.050201|4.250582|0.065439|0.064459|0.075294|0.091912|0.103280|0.084727|0.078572|0.087252|0.215902|0.500000| |2.058812|4.143049|2.738949|3.163124|4.010437|4.181680|3.327737|2.792322|7.247076|47.508671|8.197625|13.301600|8.929748|5.649808|4.958464|5.632028|8.965131|17.743669|6.801540|0.159429|6.593279|4.563205|3.855568|4.637191|0.129415|3.817397|0.098483|5.712813|3.016072|2.550367|2.192107|2.135254|2.383638|2.864599|3.310975|0.052375|0.055525|0.057616|0.081682|0.127055|0.088843|0.068445|0.159385|0.124327|0.107605|0.500000| |1.705589|3.402392|2.155754|2.478000|2.928122|2.864194|2.398484|2.129927|4.503000|25.562143|5.126639|7.120156|4.267595|3.482777|3.497714|4.318674|6.237278|6.127016|8.289533|0.191173|17.727381|8.940048|5.610424|5.628304|0.146138|4.049067|0.107710|5.181633|3.212219|2.795906|2.378277|2.261907|2.461876|2.934080|3.495028|0.044401|0.046030|0.047180|0.067221|0.093855|0.063861|0.053309|0.101321|0.081692|0.082077|0.213653|0.500000| 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