Version2.1 2021-01-10T02:27:19Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOc1ccc2c(c1)sc(n2)n3c4c(c(n3)C)[C@H](CC(=O)N4)c5ccc(c(c5)OC)O C33271702 RHF 6-31G(d) (6D,7F) CCOc1ccc2c(c1)sc(n2)n3c4c(c(n3)C)[C@H](CC(=O)N4)c5ccc(c(c5)OC)O C01[X(C23H22N4O4S1)] 156 C1 528 CCOc1ccc2c(c1)sc(n2)n1nc(c2c1NC(=O)C[C@@H]2c1ccc(c(c1)OC)O)C CCOc1ccc2c(c1)sc(n2)n1nc(c2c1NC(=O)C[C@@H]2c1ccc(c(c1)OC)O)C CCOc1ccc2nc(sc2c1)n3nc(C)c4[C@H](CC(=O)Nc34)c5ccc(O)c(OC)c5 InChIKey=YVINHZNYJKJZKB-OAHLLOKOSA-N InChI=1S/C23H22N4O4S/c1-4-31-14-6-7-16-19(10-14)32-23(24-16)27-22-21(12(2)26-27)15(11-20(29)25-22)13-5-8-17(28)18(9-13)30-3/h5-10,15,28H,4,11H2,1-3H3,(H,25,29)/t15-/m1/s1 InChI=1/C23H22N4O4S/c1-4-31-14-6-7-16-19(10-14)32-23(24-16)27-22-21(12(2)26-27)15(11-20(29)25-22)13-5-8-17(28)18(9-13)30-3/h5-10,15,28H,4,11H2,1-3H3,(H,25,29)/t15-/m1/s1/f/h25H CCOc1ccc2c(c1)sc(n2)n3c4c(c(n3)C)[C@H](CC(=O)N4)c5ccc(c(c5)OC)O C01[X(C23H22N4O4S1)] 156 C01 528 CCOc1ccc2c(c1)sc(n2)n1nc(c2c1NC(=O)C[C@@H]2c1ccc(c(c1)OC)O)C CCO[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1[N][C]([C]2[C]1NC(=O)C[C@@H]2[C]1[CH][CH][C]([C]([CH]1)OC)O)C CCO[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[N][C](C)[C]4[C]3NC(=O)C[C@@H]4[C]5[CH][CH][C](O)[C]([CH]5)OC InChIKey=YVINHZNYJKJZKB-OAHLLOKOSA-N InChI=1S/C23H22N4O4S/c1-4-31-14-6-7-16-19(10-14)32-23(24-16)27-22-21(12(2)26-27)15(11-20(29)25-22)13-5-8-17(28)18(9-13)30-3/h5-10,15,28H,4,11H2,1-3H3,(H,25,29)/t15-/m1/s1 InChI=1/C23H22N4O4S/c1-4-31-14-6-7-16-19(10-14)32-23(24-16)27-22-21(12(2)26-27)15(11-20(29)25-22)13-5-8-17(28)18(9-13)30-3/h5-10,15,28H,4,11H2,1-3H3,(H,25,29)/t15-/m1/s1/f/h25H 3176.5125323288 -1798.5339092 1-A 25164.9603 118 410 528 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98488 -20.60710 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0.5888 0.8533 0.6398 0.7088 0.7576 0.4050 0.3493 0.4510 0.3415 0.2903 0.4196 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 8 6 6 6 6 6 6 16 6 7 7 6 6 6 7 6 6 1 6 6 8 7 6 6 6 6 6 6 8 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 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 4226.7078 42422.5485 44775.6523 0.99999 0.00130 0.00450 -0.00130 1.00000 0.00002 -0.00450 -0.00002 0.99999 1 0.02049 0.00204 0.00193 0.42699 0.04254 0.04031 19.99 28.93 45.84 51.31 66.92 87.84 91.73 105.86 130.69 153.50 176.83 194.38 204.48 218.04 235.33 279.96 281.87 298.35 312.22 331.67 362.95 372.04 389.89 403.87 417.89 442.01 455.53 519.61 544.94 557.70 597.22 599.54 609.79 660.99 676.83 702.23 718.05 721.40 741.96 766.06 786.80 826.10 862.81 911.01 914.93 936.43 950.20 959.96 983.94 1006.00 1033.34 1048.36 1058.87 1088.06 1106.74 1143.79 1152.10 1161.00 1169.32 1205.29 1250.23 1266.54 1294.78 1340.51 1350.73 1358.43 1393.84 1407.92 1416.99 1438.25 1482.05 1489.72 1531.11 1545.12 1550.65 1613.39 1630.48 1653.29 1680.97 1685.02 1698.41 1720.44 1751.90 1767.68 1797.83 1807.31 1811.29 1859.55 1861.51 1870.70 1877.10 1884.95 1909.13 1917.92 1937.47 1965.04 2012.24 2015.71 2043.59 2055.06 2057.89 2061.32 2071.75 2088.51 2121.43 2159.07 2175.32 2214.50 2223.51 2234.27 2269.14 2278.52 2291.39 2309.37 2317.78 2337.61 2340.96 2343.81 2358.40 2366.49 2370.03 2372.81 2388.71 2410.31 2421.37 2449.53 2515.13 2537.38 2564.05 2596.59 2610.15 2615.72 2629.31 2879.14 4577.77 4608.87 4623.96 4629.35 4638.84 4640.41 4665.83 4718.38 4724.23 4726.70 4743.70 4759.58 4769.17 4793.93 4844.29 4874.17 4876.31 4883.25 4890.01 4913.21 5516.92 5882.64 0.456193 0.483245 0.484189 0.395911 -1798.077716 -1798.050665 -1798.049720 -1798.137999 2.960892D-04 MUNgauss RevisionA2.0 retrievium 10-Jan-2021 DUDE CCOc1ccc2c(c1)sc(n2)n3c4c(c(n3)C)[C@H](CC(=O)N4)c5ccc(c(c5)OC)O C33271702 RHF 6-31G(d) (6D,10F) C1 450.136177 |X|Y|Z| 150.177672 43.850052 26.244791 55.702267 24 6 7 16 19 4 1 |36.858105| |12.574206|36.858105| |8.083901|13.546839|73.516695| |5.227720|7.963271|25.114686|36.858105| |4.396542|6.688408|13.962438|13.646823|36.858105| |3.337566|4.502487|9.223077|7.893460|13.767342|36.858105| |2.978160|3.787272|8.212620|6.859621|7.963385|13.773307|36.858105| |3.210607|3.996163|9.468098|8.014525|6.931488|7.951808|13.659892|36.858105| |4.097883|5.253341|14.633685|13.721194|7.887313|6.804790|7.852899|13.807887|36.858105| |2.549943|2.964936|6.586258|4.684971|4.247366|4.882937|7.389449|10.864956|6.736459|388.023441| |2.292524|2.701951|5.681549|4.069905|4.175016|5.429044|8.721507|7.854571|5.011166|77.195040|36.858105| |2.446111|2.969684|6.150158|4.575800|5.140067|7.714786|13.691955|8.104916|5.228364|52.158972|15.036785|53.358707| |1.967682|2.260799|4.620358|3.145500|3.228516|3.997805|5.429504|5.049174|3.709124|50.054005|13.843248|11.147053|53.358707| |1.787869|2.044173|4.064597|2.716949|2.873571|3.558275|4.438962|3.912402|3.048609|33.674010|7.729024|8.865998|19.157831|36.858105| |1.608451|1.805485|3.565169|2.321697|2.405266|2.853716|3.432377|3.196374|2.599724|28.050157|5.379758|6.145108|11.820383|14.045404|36.858105| |1.642344|1.828553|3.663621|2.372911|2.384428|2.767034|3.398948|3.359179|2.733848|32.034093|5.558224|5.831720|12.213295|8.679257|13.319876|36.858105| |1.839729|2.067828|4.231158|2.793018|2.764527|3.237441|4.192036|4.283303|3.335522|46.052285|8.016695|7.302104|19.019392|8.531909|8.454496|14.712596|53.358707| |1.499711|1.641636|3.267605|2.067186|2.046628|2.302890|2.740501|2.785465|2.364910|25.875423|3.992794|4.414372|7.290777|5.199510|7.220262|12.719763|10.715944|36.858105| |1.450090|1.615340|3.131700|2.006563|2.100016|2.455167|2.816610|2.598800|2.187548|21.478945|3.881433|4.816792|7.154781|7.665510|12.620762|6.998258|6.931098|5.526802|36.858105| |1.417273|1.574929|3.042251|1.940561|2.031282|2.360717|2.681342|2.479187|2.105070|20.263087|3.592612|4.515075|6.376752|6.387574|8.991090|6.019543|6.231766|5.063778|17.508470|0.500000| |1.463170|1.641450|3.146569|2.022525|2.165327|2.562949|2.865789|2.554261|2.159053|20.086214|3.709244|4.919895|6.358616|6.939393|7.702347|4.913597|5.608639|3.934778|12.300907|0.246772|36.858105| 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|8.848682|17.544325|16.528221|7.075235|6.782979|4.610834|3.764412|3.826895|4.787709|20.314494|2.669625|4.048218|3.051941|2.045804|1.802417|1.811364|2.773382|1.622237|1.621230|0.044214|1.651803|1.861183|3.285565|2.853423|1.458110|1.433880|1.306266|1.220861|1.234957|1.340701|2.039323|1.138048|2.009443|0.173411|0.212179|0.212613|0.300923|0.500000| |4.685385|7.442086|12.513269|8.862025|17.772667|8.983551|5.674718|4.986685|5.621928|24.388776|3.437898|5.659307|3.786726|2.548800|2.166019|2.127034|3.284034|1.848381|1.930140|0.052088|2.009543|2.339353|4.155718|3.665205|1.702360|1.672716|1.499667|1.385980|1.401761|1.539429|2.288161|1.272044|2.257154|0.115105|0.115115|0.118250|0.226996|0.227071|0.500000| |2.976446|3.896897|7.430985|5.621177|8.905279|17.732889|8.934138|5.649804|4.917687|28.786917|4.816621|9.470230|5.140402|3.548405|2.833573|2.665081|4.123625|2.215641|2.494017|0.066766|2.675074|3.320614|5.938114|5.452374|2.116938|2.053021|1.792792|1.640153|1.671071|1.874822|2.688583|1.494204|2.625180|0.077510|0.077506|0.076645|0.113562|0.113549|0.216314|0.500000| |4.123082|4.867435|13.504609|8.946045|5.633031|4.918958|5.588432|8.839177|17.746411|43.912882|4.304591|5.755000|4.572070|2.765992|2.425921|2.605117|4.305515|2.309120|2.050146|0.054917|1.997020|2.199386|3.668016|3.551898|1.842553|1.835349|1.651714|1.516584|1.519511|1.658438|2.468041|1.358026|2.471423|0.115948|0.115914|0.093328|0.120364|0.120323|0.123978|0.106966|0.500000| |1.422037|1.551526|3.062153|1.924981|1.917151|2.149007|2.513896|2.527482|2.172903|22.646711|3.514325|4.017923|6.214059|4.666879|6.491300|8.909402|8.187501|17.565282|5.633549|0.155382|3.885142|3.366174|4.981451|4.905373|5.771115|5.000932|4.234970|4.025919|4.402605|5.279656|6.535941|3.485714|5.850902|0.039289|0.039669|0.036887|0.042404|0.042882|0.048486|0.057953|0.058882|0.500000| |1.540931|1.677202|3.366090|2.117825|2.060039|2.286507|2.734264|2.868634|2.457650|27.426429|3.929378|4.285452|6.762087|4.451579|5.472517|8.987670|10.334797|17.611884|4.265775|0.111762|3.273117|3.005014|4.505067|4.599896|4.223270|4.136539|3.605220|3.274819|3.317257|3.716540|5.065348|2.671793|4.999853|0.042905|0.043062|0.039607|0.045660|0.045849|0.051466|0.060253|0.067740|0.300132|0.500000| |1.430533|1.559286|3.083730|1.937405|1.922539|2.150676|2.522429|2.552049|2.194766|23.061960|3.538971|4.018413|6.248477|4.616479|6.319047|8.899472|8.355180|17.586410|5.313939|0.129237|3.890747|3.309209|4.880171|4.831664|6.032759|6.406564|5.393654|4.585424|4.443932|4.962337|6.317111|3.150432|6.602166|0.039895|0.039601|0.037067|0.042992|0.042624|0.048555|0.057809|0.059649|0.302765|0.300138|0.500000| |1.370619|1.528768|2.901731|1.845367|1.978453|2.309144|2.522775|2.260674|1.946830|17.448685|3.107463|4.191819|5.090016|5.082685|5.584360|3.973231|4.615290|3.389060|8.720022|0.219505|17.622130|9.024801|13.420945|7.833202|6.690667|5.220866|4.042584|3.739682|4.188457|5.534089|6.119653|3.363201|5.344029|0.037436|0.037360|0.036282|0.043026|0.042910|0.051609|0.067437|0.050256|0.095814|0.079679|0.093702|0.500000| |1.453520|1.627420|3.117372|1.997878|2.132837|2.509326|2.796323|2.508464|2.131338|19.685508|3.573498|4.734660|6.010467|6.156854|6.683844|4.619803|5.369340|3.777563|8.813096|0.174799|17.529986|9.126459|11.885254|9.054452|7.173669|6.762611|4.753755|3.941982|4.018949|5.024224|5.673231|2.951920|5.583912|0.040013|0.039386|0.038274|0.046108|0.045155|0.055059|0.072527|0.054901|0.100321|0.088081|0.108075|0.303599|0.500000| |1.948427|2.287282|4.463244|3.051927|3.468160|4.630836|5.430814|4.145167|3.243163|29.963473|6.845354|11.545891|9.708526|9.250424|5.757696|4.499739|6.522867|3.334094|4.858273|0.124663|5.647467|9.253424|13.600977|25.960731|3.579478|3.295077|2.660177|2.377070|2.476161|2.960583|3.820397|2.112180|3.628833|0.052575|0.052618|0.050639|0.064518|0.064598|0.086165|0.139805|0.078386|0.087089|0.084435|0.085723|0.127730|0.142147|0.500000| |1.400620|1.543706|2.997093|1.896004|1.948821|2.224126|2.537747|2.421078|2.077508|20.180560|3.383274|4.142490|5.841028|5.086866|6.559410|5.667233|6.090427|5.205641|6.931985|0.140305|6.058860|4.483356|6.439912|5.923287|8.917476|17.713873|8.947380|5.661316|4.962694|5.654058|6.523573|3.129930|7.550020|0.039037|0.038149|0.036643|0.043451|0.042235|0.049853|0.061772|0.054951|0.128286|0.116187|0.174162|0.137991|0.207598|0.100554|0.500000| |1.203059|1.301980|2.499769|1.543703|1.567838|1.735053|1.925660|1.879336|1.672421|15.309060|2.390622|2.985947|3.836236|3.097283|3.715329|3.597010|4.116000|3.855084|4.063955|0.096406|3.678548|2.928586|4.568965|3.810429|5.621863|8.861452|17.733345|9.013234|5.667740|4.964688|7.651336|3.339955|13.163461|0.033685|0.032869|0.031684|0.036596|0.035557|0.040691|0.048077|0.045059|0.101447|0.092449|0.133255|0.095890|0.115600|0.068617|0.214616|0.500000| |1.219442|1.331834|2.547838|1.588685|1.640632|1.847529|2.048126|1.947396|1.709635|15.734589|2.580482|3.265310|4.279813|3.752838|4.855558|4.160026|4.462814|4.278199|7.053646|0.232909|5.202811|3.871526|5.955252|4.710867|8.921286|5.668997|4.965374|5.639640|8.939939|17.743842|12.482315|7.409679|7.508740|0.033450|0.033718|0.032183|0.036890|0.037250|0.042635|0.051989|0.045438|0.139802|0.097030|0.119136|0.153102|0.125276|0.081966|0.124316|0.107758|0.500000| |0.993625|1.064958|2.011917|1.224763|1.250650|1.366044|1.476251|1.432849|1.301691|11.297651|1.744702|2.243473|2.709738|2.194610|2.557571|2.436097|2.851386|2.652358|3.026627|0.089665|2.678658|2.253798|3.730694|2.837404|3.596105|3.184885|3.417862|4.425673|5.861637|4.871164|16.979872|17.648693|7.649478|0.027351|0.027566|0.026432|0.029467|0.029737|0.032977|0.038286|0.035159|0.083151|0.066141|0.076249|0.079310|0.070722|0.052432|0.075031|0.082451|0.145167|0.500000| |1.060566|1.145865|2.164986|1.328955|1.370350|1.514369|1.638628|1.567703|1.409722|12.326316|1.953583|2.528185|3.073902|2.571518|3.029651|2.751461|3.172354|2.884129|3.829704|0.116813|3.405887|2.767693|4.566509|3.373107|4.549203|3.743367|3.801248|4.776784|7.037793|6.673990|16.455052|17.568404|7.428507|0.029106|0.029344|0.028202|0.031780|0.032090|0.036092|0.042778|0.037733|0.090520|0.070114|0.081996|0.105023|0.087490|0.061393|0.086620|0.088488|0.222103|0.299873|0.500000| |1.084546|1.168331|2.223442|1.363602|1.390821|1.531172|1.675641|1.626959|1.461910|13.035330|2.032715|2.579551|3.224828|2.633345|3.173381|3.027878|3.442791|3.356538|3.817375|0.118010|3.157986|2.619256|4.231135|3.327324|4.541585|3.733353|3.788819|4.758788|7.015862|6.668258|16.453587|17.567611|7.403755|0.029799|0.030154|0.028721|0.032213|0.032663|0.036408|0.042760|0.039410|0.110818|0.081709|0.094322|0.091929|0.080935|0.060645|0.086448|0.088220|0.223046|0.299940|0.298747|0.500000| 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