Version2.0 2020-01-30T08:46:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Nov-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC#CCOc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)c2ccco2)CC3C(=O)NO)cc4 307310 CHEMBL366257 RHF 6-31G(d) (6D,7F) CC#CCOc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)c2ccco2)CC3C(=O)NO)cc4 C01[X(C25H23N3O7S1)] 171 C1 590 CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2N(CC1C(=O)NO)C(=O)c1ccco1 CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2N(CC1C(=O)NO)C(=O)c1ccco1 CC#CCOc1ccc(cc1)[S](=O)(=O)N2Cc3ccccc3N(CC2C(=O)NO)C(=O)c4occc4 InChIKey=IVXFVTBAZBQGPK-UHFFFAOYSA-N InChI=1S/C25H23N3O7S/c1-2-3-14-34-19-10-12-20(13-11-19)36(32,33)28-16-18-7-4-5-8-21(18)27(17-22(28)24(29)26-31)25(30)23-9-6-15-35-23/h4-13,15,22,31H,14,16-17H2,1H3,(H,26,29) InChI=1/C25H23N3O7S/c1-2-3-14-34-19-10-12-20(13-11-19)36(32,33)28-16-18-7-4-5-8-21(18)27(17-22(28)24(29)26-31)25(30)23-9-6-15-35-23/h4-13,15,22,31H,14,16-17H2,1H3,(H,26,29)/f/h26H CC#CCOc4ccc(S(=O)(=O)N3Cc1ccccc1N(C(=O)c2ccco2)CC3C(=O)NO)cc4 C01[X(C25H23N3O7S1)] 171 C01 590 CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2N(CC1C(=O)NO)C(=O)c1ccco1 CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2N(C[C@H]1C(=O)NO)C(=O)c1ccco1 CC#CCOc1ccc(cc1)[S](=O)(=O)N2Cc3ccccc3N(C[C@H]2C(=O)NO)C(=O)c4occc4 InChIKey=IVXFVTBAZBQGPK-QFIPXVFZSA-N InChI=1S/C25H23N3O7S/c1-2-3-14-34-19-10-12-20(13-11-19)36(32,33)28-16-18-7-4-5-8-21(18)27(17-22(28)24(29)26-31)25(30)23-9-6-15-35-23/h4-13,15,22,31H,14,16-17H2,1H3,(H,26,29)/t22-/m0/s1 InChI=1/C25H23N3O7S/c1-2-3-14-34-19-10-12-20(13-11-19)36(32,33)28-16-18-7-4-5-8-21(18)27(17-22(28)24(29)26-31)25(30)23-9-6-15-35-23/h4-13,15,22,31H,14,16-17H2,1H3,(H,26,29)/t22-/m0/s1/f/h26H 4188.2114593204 -2044.7722024 1-A 20692.5247 133 457 590 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.20845 -20.65377 -20.61316 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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 57 58 59 6 6 6 6 8 6 6 6 6 16 8 8 7 6 6 6 6 6 6 6 7 6 8 6 6 6 6 8 6 6 6 8 7 8 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 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 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 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 15.99491 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 11887.1531 29542.5610 34110.7855 0.99995 -0.00741 0.00618 0.00734 0.99992 0.01061 -0.00626 -0.01056 0.99992 1 0.00729 0.00293 0.00254 0.15182 0.06109 0.05291 8.82 14.65 37.24 51.62 53.45 55.92 68.13 82.27 95.25 103.76 116.53 137.02 159.05 180.64 194.76 205.85 224.38 241.17 283.12 303.66 317.15 320.07 346.02 364.79 376.94 392.51 403.59 453.62 477.33 484.21 527.35 553.09 574.06 585.74 617.77 622.68 658.65 664.59 668.87 672.13 699.59 709.56 756.32 797.30 802.57 812.96 846.07 888.83 903.02 910.33 942.96 953.45 974.70 979.81 993.72 998.19 1026.14 1066.58 1076.83 1131.04 1158.78 1213.49 1218.77 1239.01 1248.64 1261.76 1281.10 1325.72 1329.62 1347.52 1368.79 1390.11 1400.51 1423.69 1429.33 1451.48 1469.94 1486.85 1501.91 1556.93 1558.37 1565.70 1589.53 1595.39 1604.69 1616.32 1617.51 1638.92 1650.16 1658.37 1677.00 1677.49 1683.42 1702.88 1727.12 1730.70 1743.90 1746.86 1752.12 1781.18 1784.56 1817.52 1825.06 1868.66 1884.41 1888.82 1896.57 1920.51 1928.44 1984.98 1991.35 2015.59 2023.55 2031.92 2054.89 2063.04 2092.43 2097.43 2113.66 2118.55 2186.76 2201.90 2224.67 2244.73 2246.15 2250.86 2254.90 2266.34 2281.31 2334.68 2336.07 2338.34 2364.44 2375.80 2387.74 2391.70 2407.10 2423.99 2505.09 2544.48 2566.61 2581.66 2592.70 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|4.145795|5.987991|9.082689|17.565373|16.521498|7.100012|4.782500|3.810083|3.767476|20.123680|4.762771|4.466351|3.650428|2.516120|2.800685|2.904976|3.051672|3.095184|2.978662|2.830007|3.523928|2.243118|3.757997|2.035863|1.826299|1.711642|1.812950|3.598902|2.775420|2.556940|2.119717|3.488962|2.692909|3.078658|4.622448|6.822474|0.106752|0.106428|0.100355|0.500000| |4.146210|5.987525|9.080401|17.567336|16.524851|7.117979|4.806283|3.825485|3.774005|20.146549|4.895262|4.521904|3.470939|2.377575|2.550058|2.672185|2.714301|2.631969|2.519793|2.477227|3.105978|1.986186|3.340975|1.815181|1.633679|1.545586|1.643822|3.242298|2.460920|2.377423|1.998883|3.351938|2.514067|2.905505|4.624915|6.814103|0.106807|0.100335|0.106439|0.301013|0.500000| |2.881484|3.500965|4.125949|4.877532|13.545172|8.952372|17.747870|8.905402|5.637293|27.735495|5.763751|6.952950|4.591267|2.779880|2.751825|2.575961|2.426151|2.427251|2.576564|2.744948|3.797401|2.401928|4.219969|2.059630|1.833896|1.668470|1.743051|3.520383|3.402409|3.424111|2.767209|4.457659|3.516953|3.915636|4.958615|5.648256|0.070450|0.078337|0.078641|0.120179|0.120995|0.500000| |2.119090|2.465666|2.817374|3.332041|7.625822|5.644226|8.951327|17.757184|8.905663|47.119986|8.275949|13.679398|6.905646|3.703481|3.348229|2.971067|2.627017|2.564441|2.797699|3.208722|4.596273|2.824314|4.946753|2.359745|2.054249|1.855642|1.960928|4.041201|4.399410|5.151508|3.954533|6.328237|4.731821|5.092133|5.649346|4.946098|0.053838|0.057733|0.057909|0.088383|0.088874|0.214075|0.500000| |1.552231|1.761244|1.975816|2.323025|4.420508|2.989489|3.040149|3.680392|4.849762|49.841306|14.896537|8.867339|12.526170|17.712071|8.897179|7.282846|4.763017|3.976757|4.184630|5.597189|6.644087|3.862314|5.836873|3.545637|2.859018|2.736364|3.223578|7.050759|4.661571|5.665224|4.952502|9.442122|5.046570|5.724104|4.651343|3.517532|0.041435|0.042072|0.041583|0.067268|0.065286|0.073181|0.096697|0.500000| |1.479263|1.662283|1.845221|2.129150|4.077120|2.700366|2.807155|3.354707|4.073324|38.976199|9.280477|7.973875|12.575355|17.622280|8.892100|5.871333|4.297957|3.983228|4.625138|6.806286|9.323990|5.436908|7.867373|4.835751|3.677833|3.400205|4.033347|9.479420|5.938119|7.237968|7.135168|13.285269|6.853032|7.571002|3.764190|3.029953|0.039412|0.040563|0.039535|0.062046|0.058511|0.069265|0.091203|0.304822|0.500000| |1.658201|1.897560|2.146697|2.561132|4.635188|3.070459|2.881938|3.222590|4.175803|32.336511|9.616592|6.077103|6.897978|7.004581|8.944932|17.707872|8.916052|5.651367|4.963481|5.663999|5.691179|3.380974|5.034875|3.295689|2.712761|2.690708|3.237891|6.848580|3.756397|3.833275|3.279606|5.839790|3.723520|4.299377|4.812328|3.852756|0.044824|0.044599|0.043904|0.076477|0.073101|0.069036|0.080564|0.224259|0.151733|0.500000| |1.751468|2.001356|2.254155|2.657561|4.557520|2.861973|2.564284|2.671381|3.197804|22.013513|5.917723|4.475784|4.628926|4.084280|5.629263|8.914205|17.718688|8.914563|5.649109|4.959410|4.917761|3.085084|4.624285|3.142137|2.681753|2.717973|3.229589|6.487803|3.155388|2.928680|2.540056|4.370754|3.075421|3.589115|3.829683|3.533730|0.048058|0.047191|0.045602|0.082899|0.075094|0.062750|0.066410|0.113349|0.099440|0.215251|0.500000| |1.820054|2.065152|2.301340|2.647880|4.558013|2.778615|2.514671|2.553198|2.891075|19.329737|4.798110|4.086640|4.247150|3.542490|4.930146|5.645442|8.908032|17.721885|8.926288|5.651358|5.666749|3.690135|5.466647|3.817425|3.284414|3.245499|3.720551|7.487175|3.466659|2.932493|2.539188|4.199495|3.207009|3.705458|3.304687|3.223035|0.049823|0.050041|0.046726|0.085029|0.071252|0.062837|0.064147|0.090497|0.090650|0.124127|0.214370|0.500000| |1.776925|2.006547|2.225653|2.538636|4.626781|2.870593|2.742966|2.850848|3.145157|21.427113|4.971652|4.615904|5.098873|4.096926|5.632445|4.964546|5.648956|8.901860|17.720136|8.938997|9.754196|6.408696|8.799346|6.111613|4.806907|4.180873|4.567381|10.291130|5.228080|3.850931|3.278465|5.134749|4.259551|4.742786|3.333055|3.162479|0.047723|0.049682|0.045899|0.079706|0.066361|0.069158|0.073155|0.096280|0.109028|0.107708|0.124084|0.214920|0.500000| |1.306119|1.417931|1.517448|1.649359|3.065450|1.860606|1.895201|2.017131|2.119765|15.817000|3.670732|3.725955|3.730385|2.925454|3.145845|2.714996|2.697392|3.095067|3.791469|3.848464|6.167455|6.602311|12.149658|8.849796|17.820690|8.446808|5.861632|10.457637|3.639950|3.070733|3.200262|5.121340|4.759750|5.933859|2.069372|1.937019|0.035088|0.036889|0.034499|0.048964|0.043737|0.050025|0.055506|0.071034|0.089609|0.066806|0.066221|0.081193|0.118148|0.500000| |1.180231|1.275342|1.360500|1.476077|2.686442|1.621767|1.619382|1.715867|1.839156|13.851723|3.360855|3.218302|3.173711|2.620336|2.853694|2.627015|2.670865|2.970022|3.311957|3.241539|4.543909|4.074563|6.622260|5.848639|8.464692|17.809835|8.812036|10.451635|2.701790|2.429376|2.520429|4.289976|3.508440|4.515576|1.840650|1.722197|0.032060|0.033065|0.031216|0.043841|0.039776|0.042497|0.046734|0.066449|0.080027|0.065955|0.067586|0.079781|0.097048|0.192607|0.500000| |1.250706|1.368561|1.478370|1.635747|2.960328|1.818996|1.792742|1.926366|2.142670|16.493002|4.137589|3.694359|3.844962|3.446814|3.908425|3.710461|3.731465|3.953621|4.195581|4.191094|5.265795|4.250389|6.244465|6.054016|5.828014|8.608409|17.833995|16.575401|2.995837|2.764409|2.799918|4.897627|3.632917|4.552768|2.185239|1.994750|0.034041|0.034647|0.033071|0.048808|0.044667|0.046116|0.051696|0.088636|0.105855|0.092427|0.093210|0.101455|0.111272|0.123198|0.195101|0.500000| |1.964263|2.270918|2.583882|3.063483|6.239644|4.293254|4.611917|5.357045|5.821925|37.604405|7.271824|7.978371|9.728082|5.682972|6.144506|4.584455|4.081675|4.428759|5.812031|7.524368|12.516430|5.960523|9.538149|4.254569|3.373149|2.861668|3.059158|6.874882|17.622681|8.951248|5.447668|7.577846|6.568571|6.385599|5.205829|4.504855|0.051152|0.054646|0.051632|0.091418|0.079007|0.110869|0.136896|0.123771|0.139308|0.108208|0.093664|0.103725|0.151343|0.088971|0.068748|0.076926|0.500000| |1.739726|1.958445|2.166792|2.457347|4.937477|3.206870|3.540238|4.038109|4.091009|29.565989|5.891736|7.014478|7.638358|4.681584|4.645410|3.545477|3.216213|3.530630|4.624737|5.765149|12.488018|7.677737|15.034620|4.813434|3.877445|3.102926|3.171566|7.065698|17.688934|8.783855|6.679473|8.417374|9.615092|8.460430|3.595311|3.225248|0.045402|0.048948|0.046074|0.072027|0.063649|0.091168|0.113428|0.103789|0.130274|0.086273|0.075884|0.085910|0.130868|0.106476|0.074282|0.077408|0.303710|0.500000| |1.747676|1.985185|2.220747|2.569446|5.348875|3.683707|4.428293|6.000237|6.113609|51.737324|8.525621|13.844980|12.587463|5.599161|4.592039|3.575840|3.029165|3.032109|3.583417|4.579818|7.625415|4.453318|7.857690|3.395206|2.819741|2.448420|2.595417|5.607075|9.001517|17.605549|9.147148|11.622007|9.444781|8.462706|4.499541|3.702596|0.045353|0.048353|0.047033|0.072594|0.068272|0.110110|0.187207|0.128727|0.145605|0.092771|0.073149|0.073277|0.093267|0.075574|0.060030|0.066485|0.220222|0.216920|0.500000| |1.461566|1.613304|1.754297|1.947937|3.840282|2.442510|2.693339|3.096884|3.168104|25.420168|5.293286|6.448706|6.460214|4.221815|3.798846|2.976767|2.660034|2.816076|3.482435|4.293302|8.492678|6.896886|16.019028|4.826404|4.094368|3.254531|3.242503|6.993765|7.179014|7.030872|9.359141|11.170929|25.922275|17.383698|2.778942|2.472915|0.038434|0.041036|0.039144|0.056161|0.051546|0.070891|0.090839|0.096913|0.132090|0.075300|0.064319|0.069601|0.097178|0.114908|0.078462|0.078616|0.144157|0.245053|0.170712|0.500000| |1.274104|1.394843|1.507491|1.665076|3.245626|2.058352|2.259653|2.632276|2.752899|24.028794|5.285275|6.416254|5.698388|3.914068|3.217850|2.638997|2.302419|2.313284|2.672196|3.243216|5.412175|4.131969|7.850160|3.578661|3.189949|2.800297|2.866004|5.849523|4.179094|5.079251|8.579037|16.724414|13.859535|35.477218|2.410841|2.112234|0.033709|0.035450|0.034485|0.047306|0.045055|0.059530|0.078448|0.097029|0.129893|0.070238|0.057154|0.057543|0.071782|0.086693|0.069625|0.072759|0.095099|0.117861|0.127999|0.203826|0.500000| |2.120165|2.534343|3.009356|3.915131|7.464198|5.656509|4.959310|5.643491|8.929793|47.153840|12.671372|8.104266|7.600978|5.287803|5.645912|6.111325|5.033977|4.206581|4.051442|4.529897|5.170955|2.990185|4.727341|2.674079|2.255655|2.130810|2.386328|4.988143|4.060109|4.230617|3.267219|5.554502|3.733045|4.166342|17.759730|8.952138|0.056107|0.056189|0.056212|0.113970|0.114052|0.107681|0.124222|0.151297|0.113012|0.176533|0.127743|0.099716|0.095092|0.058124|0.053058|0.065102|0.131400|0.093503|0.113054|0.074734|0.066469|0.500000| |2.862835|3.669679|4.747173|7.440874|12.464857|8.848292|5.617929|4.947173|5.660494|27.866774|6.822959|5.738547|4.797308|3.305984|3.683829|3.963585|3.949226|3.674345|3.456874|3.450303|4.108613|2.504227|4.084205|2.261637|1.974779|1.862128|2.024820|4.101805|3.241495|3.115726|2.503208|4.172185|3.048554|3.450576|8.974101|17.772997|0.075251|0.074087|0.074056|0.227647|0.226339|0.123970|0.107489|0.090438|0.077771|0.107255|0.106562|0.094972|0.086749|0.051949|0.047132|0.054983|0.107912|0.079848|0.087132|0.062474|0.053867|0.217656|0.500000| 2041.923933 -13178.738392 5144.892726 -241.062283 -6232.984015 4188.211761 -2044.772254 2.001395 40A6500000000018 458DA1ED20049EE6 450C84BDB6DFE025 4209D83208000003 3C2EFD9350000000 43E37B2C6FCC7F41