Version2.4 2021-05-26T16:28:46Z 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 c1cc(oc1)c2c3c(c(=O)n(n2)CC(=O)Nc4ccc(cc4)Br)nc(s3)N5CCCCC5 C38489189 RHF 6-31G(d) (6D,7F) c1cc(oc1)c2c3c(c(=O)n(n2)CC(=O)Nc4ccc(cc4)Br)nc(s3)N5CCCCC5 C01[X(C22H20Br1N5O3S1)] 150 C1 539 O=C(Cn1nc(c2ccco2)c2c(c1=O)nc(s2)N1CCCCC1)Nc1ccc(cc1)Br O=C(Cn1nc(c2ccco2)c2c(c1=O)nc(s2)N1CCCCC1)Nc1ccc(cc1)Br Brc1ccc(NC(=O)CN2N=C(c3occc3)c4sc(nc4C2=O)N5CCCCC5)cc1 InChIKey=YWGWMGJHBHTRHW-UHFFFAOYSA-N InChI=1S/C22H20BrN5O3S/c23-14-6-8-15(9-7-14)24-17(29)13-28-21(30)19-20(18(26-28)16-5-4-12-31-16)32-22(25-19)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H,24,29) InChI=1/C22H20BrN5O3S/c23-14-6-8-15(9-7-14)24-17(29)13-28-21(30)19-20(18(26-28)16-5-4-12-31-16)32-22(25-19)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H,24,29)/f/h24H c1cc(oc1)c2c3c(c(=O)n(n2)CC(=O)Nc4ccc(cc4)Br)nc(s3)N5CCCCC5 C01[X(C22H20Br1N5O3S1)] 150 C01 539 O=C(Cn1nc(c2ccco2)c2c(c1=O)nc(s2)N1CCCCC1)Nc1ccc(cc1)Br O=C(N[C]1[CH][CH][C]([CH][CH]1)Br)CN1N=C(C2=[CH][CH]=CO2)[C]2[C]([N][C](S2)N2CCCCC2)C1=O Br[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN2N=C([C]3S[C]([N][C]3C2=O)N4CCCCC4)c5occc5 InChIKey=YWGWMGJHBHTRHW-UHFFFAOYSA-N InChI=1S/C22H20BrN5O3S/c23-14-6-8-15(9-7-14)24-17(29)13-28-21(30)19-20(18(26-28)16-5-4-12-31-16)32-22(25-19)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H,24,29) InChI=1/C22H20BrN5O3S/c23-14-6-8-15(9-7-14)24-17(29)13-28-21(30)19-20(18(26-28)16-5-4-12-31-16)32-22(25-19)27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13H2,(H,24,29)/f/h24H 3592.3197910683 -4308.967557 1-A 30278.1576 131 408 539 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.05747 -91.99186 -64.46895 -58.60844 -58.60662 -58.60649 -20.64403 -20.54001 -20.52582 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12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 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 11013.2126 49518.1533 57190.9907 0.99968 0.02274 0.01088 -0.02271 0.99974 -0.00345 -0.01096 0.00321 0.99993 1 0.00786 0.00175 0.00151 0.16387 0.03645 0.03156 8.00 22.64 25.22 35.85 52.92 56.61 62.92 80.98 105.09 123.31 129.86 164.91 187.99 217.44 224.64 253.85 283.68 324.00 357.18 364.01 386.44 400.09 454.13 473.17 506.51 512.64 519.79 559.83 572.96 587.83 589.82 650.10 660.46 663.74 698.06 736.00 747.92 775.05 826.53 871.02 893.28 911.45 941.45 970.10 997.50 1002.91 1018.60 1035.45 1067.58 1090.83 1119.11 1135.21 1142.67 1209.29 1238.03 1248.96 1272.16 1277.90 1292.23 1337.81 1345.57 1351.68 1379.15 1387.39 1399.13 1407.13 1441.15 1460.39 1474.66 1508.77 1518.39 1552.88 1564.45 1585.23 1591.47 1601.77 1613.81 1619.53 1631.15 1666.80 1701.21 1704.70 1730.29 1733.80 1808.09 1813.78 1825.92 1828.62 1857.83 1872.24 1886.01 1892.82 1931.37 1969.29 1989.19 2006.94 2011.46 2029.86 2056.43 2093.92 2096.97 2138.68 2150.42 2155.70 2183.01 2206.24 2208.77 2216.13 2223.84 2230.60 2240.92 2259.69 2275.08 2306.59 2341.08 2350.29 2362.73 2370.01 2388.72 2405.21 2428.17 2431.99 2471.09 2480.01 2583.37 2592.32 2599.81 2617.46 2796.57 2863.26 4561.62 4570.87 4592.25 4616.82 4618.28 4668.94 4674.81 4685.54 4710.75 4736.48 4790.74 4825.30 4829.09 4892.21 4897.07 4954.67 4988.42 4988.56 5018.21 5576.27 0.431465 0.457681 0.458625 0.367467 -4308.536092 -4308.509876 -4308.508932 -4308.600090 3.057454D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1cc(oc1)c2c3c(c(=O)n(n2)CC(=O)Nc4ccc(cc4)Br)nc(s3)N5CCCCC5 C38489189 RHF 6-31G(d) (6D,10F) C1 513.047023 |X|Y|Z| 72.206986 32.527285 154.943539 71.394842 29 6 7 8 16 22 5 1 1 |36.858105| |13.266812|36.858105| |8.587811|14.178362|36.858105| |8.636932|8.627971|14.139324|73.516695| |14.221067|8.596723|8.779322|25.192313|36.858105| |5.184445|7.401389|12.987375|14.100059|5.377480|36.858105| |4.045162|4.948171|7.445345|11.779613|4.530561|13.215485|36.858105| |3.183408|3.817623|5.036122|8.014634|3.431628|7.857083|14.086528|36.858105| |2.949021|3.636155|4.461707|6.679627|3.018645|6.791768|7.824240|13.014314|36.858105| |2.492870|2.981570|3.487016|5.405415|2.536140|4.761044|5.352497|8.010906|15.862343|73.516695| |3.379015|4.435336|5.307471|7.263360|3.314106|8.414732|7.143840|8.059378|13.874382|15.098719|53.358707| |4.426412|6.451238|8.161377|9.586174|4.232174|14.945513|8.085180|6.883220|7.831169|9.669106|19.305838|53.358707| |2.931332|3.751752|4.074443|5.759411|2.787106|5.386649|4.642089|5.153459|7.934687|12.712457|18.011304|11.024357|36.858105| |2.659700|3.310258|3.508454|5.108303|2.524402|4.380041|3.936038|4.370994|6.164640|10.924645|10.561768|7.940141|12.464022|36.858105| |2.800725|3.483842|3.709265|5.405775|2.665167|4.582071|4.127108|4.459974|5.801638|9.722914|9.418471|7.889306|7.993735|15.961210|73.516695| |2.268790|2.731006|2.830231|4.256612|2.152840|3.366450|3.112182|3.455127|4.603124|8.862664|7.143845|5.734842|7.899216|13.993989|14.923828|53.358707| |2.023122|2.373521|2.428137|3.739019|1.922693|2.789539|2.624399|2.873083|3.583183|6.904903|5.278276|4.513792|5.033114|7.631548|11.547743|18.434448|36.858105| |2.018218|2.345149|2.389948|3.712140|1.920164|2.701812|2.554253|2.753568|3.298393|6.182855|4.787227|4.252742|4.206232|6.280208|11.676910|10.512540|13.699036|36.858105| |1.786585|2.030374|2.053283|3.252580|1.705100|2.268653|2.169668|2.317577|2.681976|5.031170|3.814562|3.472657|3.230845|4.316285|7.981578|6.980657|7.937297|13.752809|36.858105| |1.622859|1.829133|1.845102|2.943943|1.550915|2.028290|1.948352|2.086429|2.409950|4.578160|3.407521|3.095495|2.908563|3.678572|6.426626|6.204216|6.865767|7.933894|13.801354|36.858105| |1.623839|1.840429|1.860365|2.954332|1.550818|2.061943|1.976584|2.134275|2.510598|4.841113|3.565550|3.187007|3.137062|3.891134|6.392546|7.067842|7.895765|6.851771|7.952989|13.788346|36.858105| |1.791517|2.064780|2.099308|3.285143|1.706937|2.370495|2.253688|2.459633|2.994128|5.840686|4.320813|3.757378|4.007180|5.154089|7.883708|10.861115|13.686881|7.938585|6.914152|7.987970|13.796233|36.858105| |1.418961|1.568831|1.575171|2.555775|1.361532|1.700398|1.646818|1.744939|1.956856|3.682375|2.735003|2.537019|2.255668|2.700148|4.801734|4.265983|4.075994|4.586562|6.681052|10.031195|6.685598|4.601104|2539.412838| |2.716392|3.090969|3.901597|6.710916|2.982603|5.210030|8.196051|14.005205|7.694832|11.654208|7.121757|6.284680|3.914635|3.526622|6.417793|4.019188|2.550129|2.470545|2.131871|1.938491|1.974060|2.233301|56.138138|53.358707| |2.818515|3.096682|3.955863|7.315708|3.216722|4.904822|7.796101|8.757169|5.345865|8.138829|5.728173|5.534921|3.244812|2.960754|5.476621|3.424350|2.218778|2.181920|1.914811|1.745030|1.762020|1.962982|51.386352|20.134729|36.858105| |3.722295|4.042894|5.618624|11.522188|4.547146|6.566928|10.927876|7.547263|4.842035|6.914595|5.897593|6.431453|3.265212|2.933053|5.506993|3.335065|2.153135|2.131763|1.866719|1.691802|1.700771|1.893476|49.888830|10.031168|10.788054|388.023441| |2.428143|2.584416|3.157519|5.981500|2.768268|3.659214|5.048798|5.481736|3.982467|6.512744|4.441108|4.295229|2.665930|2.487109|4.582009|2.965986|1.964389|1.942362|1.737045|1.597770|1.608632|1.767138|47.797677|11.132121|14.081380|49.662855|53.358707| |2.082967|2.228202|2.638971|4.841150|2.308396|3.064181|3.981836|4.631483|3.697433|6.467209|4.056124|3.782627|2.523799|2.402156|4.389502|2.925963|1.961234|1.936781|1.746444|1.617107|1.630007|1.781100|48.582216|9.376075|7.904303|33.321947|17.695986|36.858105| |1.854370|1.948187|2.258304|4.191652|2.051639|2.536200|3.136155|3.480139|2.925789|5.176004|3.345354|3.163689|2.140274|2.034168|3.678167|2.528526|1.712911|1.687063|1.542935|1.446197|1.461376|1.581734|44.058347|6.262842|5.201872|26.232127|10.542619|12.495100|36.858105| |1.828640|1.882848|2.166486|4.118087|2.045956|2.358999|2.863413|3.016279|2.532945|4.389592|2.990857|2.904806|1.920786|1.838536|3.360001|2.284820|1.560899|1.553176|1.430871|1.338705|1.342818|1.442032|41.163635|5.130912|4.489187|25.059792|8.968371|7.551956|12.469131|36.858105| |2.066578|2.101758|2.451631|4.806247|2.368241|2.627727|3.231148|3.252685|2.641731|4.434909|3.162131|3.146929|1.995401|1.887066|3.464137|2.315699|1.569267|1.562178|1.430338|1.331721|1.335220|1.440208|40.781894|5.428419|5.161554|30.665313|10.549051|6.527388|7.615861|12.469305|36.858105| |2.395290|2.465076|2.960800|5.856653|2.785183|3.230120|4.183594|4.140517|3.175052|5.182272|3.746723|3.756656|2.298366|2.172601|4.043240|2.613092|1.755880|1.756205|1.589681|1.463259|1.462014|1.588007|44.336380|7.128725|7.781837|44.127942|17.785696|7.703314|6.531085|7.548645|12.481630|36.858105| |17.803828|8.457600|5.849426|10.458593|8.832264|4.060341|3.299992|2.707877|2.557874|3.930837|3.961004|4.983118|2.614055|2.410113|4.491817|2.854132|1.895023|1.896603|1.697881|1.550414|1.548158|1.694027|46.546162|3.209188|2.435907|21.981639|2.917081|1.867531|1.683454|1.668483|1.870649|2.130980|0.500000| |8.441893|17.823950|8.840482|10.460143|5.852643|6.402414|4.344378|3.562316|3.590802|5.314407|6.223992|8.978593|4.091753|3.617720|6.698639|4.059593|2.575090|2.529464|2.173276|1.955171|1.973624|2.228616|56.573912|3.917210|2.805606|24.612314|3.213234|2.081205|1.824920|1.750374|1.922493|2.228760|0.192890|0.500000| |8.607042|5.814234|6.037815|16.506655|17.843227|4.299988|3.915515|3.065607|2.675406|4.073571|3.882865|4.733088|2.434032|2.231206|4.178132|2.630921|1.746330|1.749640|1.570890|1.436277|1.433241|1.564736|43.341755|3.763940|3.050590|30.241633|3.683165|2.250306|2.030962|2.061594|2.417078|2.807428|0.195024|0.123046|0.500000| |3.135278|4.096896|4.219279|5.834091|2.888627|5.221977|4.204396|4.327777|5.818642|9.164471|12.689271|10.907224|17.625937|8.943740|11.683706|9.099630|4.576269|3.877053|3.048920|2.773045|2.991396|3.762460|74.111837|4.576849|2.905180|21.608834|3.293738|2.267054|1.955958|1.780680|1.865210|2.131352|0.078279|0.130315|0.069376|0.500000| |2.593521|3.204082|3.483728|5.125844|2.501017|4.478839|4.126568|4.776907|7.348644|13.699521|12.560100|8.210763|17.634825|8.800757|10.583753|10.152000|4.834302|3.875892|3.061165|2.847183|3.161508|4.088453|75.528128|5.187181|3.120741|21.530999|3.550231|2.517570|2.156622|1.911053|1.963237|2.227525|0.064918|0.095192|0.061679|0.300222|0.500000| |2.174243|2.600234|2.695943|4.082033|2.068499|3.198362|2.976041|3.324028|4.444870|8.777968|6.823610|5.429107|7.745761|9.479341|10.890441|26.071270|9.363450|5.750701|4.296001|4.097168|4.935910|7.678669|99.471375|3.899783|2.437337|16.767879|2.889794|2.102949|1.834627|1.648984|1.667389|1.863962|0.055962|0.078623|0.051778|0.186405|0.239870|0.500000| |2.204266|2.582737|2.644922|4.078788|2.097308|3.003781|2.824410|3.019127|3.585854|6.531371|5.240880|4.716207|4.439406|6.870431|15.137404|9.527867|8.907871|17.831744|8.939399|5.657823|4.949876|5.649233|130.115389|3.642365|2.367167|16.609980|2.839069|2.059461|1.773868|1.639387|1.659498|1.888247|0.057152|0.077229|0.052797|0.112705|0.108739|0.143300|0.500000| |1.753273|1.972414|1.989955|3.180870|1.676997|2.171966|2.086095|2.205338|2.491994|4.610201|3.519342|3.266063|2.884586|3.746573|7.230790|5.650190|5.652545|8.948860|17.750630|8.939865|5.657390|4.975944|219.407815|2.784619|1.859605|12.952672|2.310451|1.704877|1.508875|1.410541|1.410479|1.568141|0.046450|0.058287|0.043102|0.076084|0.075241|0.098207|0.216225|0.500000| |1.503844|1.689531|1.704508|2.728133|1.439035|1.875093|1.805154|1.943863|2.260465|4.359597|3.189828|2.872205|2.769930|3.277451|5.369916|5.737451|5.630197|4.943732|5.653491|8.917900|17.752882|8.933583|219.164683|2.469862|1.629508|11.167339|2.041415|1.524975|1.380658|1.270136|1.259399|1.367775|0.039999|0.050148|0.037122|0.074100|0.078796|0.116809|0.107518|0.124331|0.500000| |1.759972|2.027372|2.063909|3.232399|1.678586|2.335139|2.221482|2.433220|2.981314|5.870639|4.305182|3.715170|4.055371|4.825217|7.087140|10.011046|8.889435|5.640380|4.971830|5.675798|8.970250|17.697830|130.352390|3.008796|1.938190|13.258282|2.377575|1.761949|1.574044|1.428734|1.426402|1.563994|0.046229|0.060746|0.042775|0.106641|0.120535|0.235549|0.124016|0.107888|0.216588|0.500000| |2.022505|2.161210|2.534520|4.625094|2.226605|2.920477|3.715308|4.279365|3.513268|6.203544|3.894261|3.634371|2.452659|2.398106|4.455377|2.926611|1.988129|1.991785|1.805092|1.661017|1.657755|1.798471|50.076507|8.181223|6.597843|30.462716|12.382314|17.480275|8.826068|6.739708|5.667762|6.842217|0.050591|0.056339|0.060292|0.061102|0.067313|0.057804|0.059167|0.049315|0.042948|0.048963|0.500000| |2.073975|2.255564|2.670382|4.773592|2.266495|3.185362|4.142051|5.174055|4.234090|7.672230|4.462558|4.023659|2.777052|2.619251|4.712365|3.195574|2.119918|2.066515|1.849188|1.717424|1.746219|1.925347|51.113275|11.063787|7.617863|31.779793|12.520777|17.698795|8.827217|5.506582|4.919829|5.651264|0.051609|0.059119|0.060580|0.068202|0.078210|0.064245|0.060686|0.049687|0.045337|0.053195|0.302794|0.500000| |1.700022|1.790291|2.047730|3.750999|1.856703|2.297098|2.775246|3.114777|2.721397|4.938733|3.121922|2.920541|2.036362|1.959265|3.532066|2.467081|1.687067|1.662585|1.531529|1.442802|1.457795|1.569162|44.184245|5.448634|4.240888|22.219570|7.659158|8.918058|17.543607|8.799384|5.517756|4.888621|0.043172|0.047047|0.050914|0.051593|0.057404|0.049809|0.048260|0.041620|0.038382|0.043378|0.216856|0.211590|0.500000| |1.857852|1.951802|2.262034|4.197916|2.055127|2.539279|3.122459|3.453724|2.921011|5.159611|3.356249|3.174757|2.148584|2.007230|3.583466|2.502165|1.682633|1.640329|1.497221|1.411285|1.436897|1.561640|42.925876|6.096691|4.987938|25.825352|9.409529|8.898605|17.530780|8.851045|6.848587|5.729648|0.046851|0.050784|0.056503|0.054780|0.060704|0.050891|0.047654|0.040458|0.037834|0.043496|0.173868|0.217221|0.302539|0.500000| |1.778342|1.829519|2.091670|3.959634|1.979863|2.269016|2.728044|2.870978|2.437133|4.241693|2.889462|2.806658|1.867539|1.815541|3.349914|2.259846|1.557604|1.564538|1.448251|1.350450|1.345243|1.436580|41.700671|4.823139|4.143394|23.566560|7.867430|6.789221|8.847743|17.499685|8.850022|6.783989|0.045224|0.047394|0.055401|0.048047|0.051319|0.045015|0.046011|0.039887|0.035294|0.039303|0.197899|0.139112|0.214474|0.173645|0.500000| |1.687002|1.725830|1.960781|3.722102|1.876638|2.110914|2.503474|2.619013|2.252054|3.930604|2.696710|2.624545|1.755243|1.678812|3.048691|2.106709|1.445472|1.434676|1.330020|1.252615|1.259053|1.346456|38.769985|4.314747|3.649864|21.375666|6.688246|5.496459|8.807355|17.550610|8.823890|5.498452|0.043093|0.044755|0.052797|0.045509|0.048774|0.042441|0.041806|0.036415|0.033248|0.037180|0.138615|0.123337|0.209838|0.214370|0.303089|0.500000| |2.005650|2.007369|2.310250|4.581291|2.305188|2.417276|2.891074|2.845303|2.354437|3.947220|2.876704|2.898740|1.833596|1.747164|3.222725|2.152361|1.469254|1.471333|1.355566|1.262462|1.260382|1.351487|38.927312|4.557303|4.205056|27.166785|7.666166|4.887312|5.515998|8.792074|17.542654|8.910576|0.050830|0.050932|0.066367|0.048030|0.049862|0.042947|0.043437|0.037314|0.033073|0.037093|0.127045|0.108026|0.123194|0.139823|0.214409|0.210105|0.500000| |2.083723|2.114880|2.467357|4.853098|2.392987|2.636306|3.221684|3.222437|2.627318|4.397929|3.163886|3.157602|1.996221|1.859771|3.376548|2.287116|1.540379|1.520136|1.389439|1.299944|1.311611|1.419517|39.753171|5.291026|4.952887|30.284860|9.420379|5.728072|6.852370|8.853639|17.533576|8.905433|0.052384|0.053658|0.067976|0.052093|0.054915|0.046080|0.044643|0.037881|0.034458|0.039292|0.131446|0.129300|0.139915|0.202009|0.173692|0.214694|0.302326|0.500000| 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