Version2.0 2020-01-07T11:48:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 29-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1OC)C(=O)NC(=S)Nc2ccc3c(c2)nc(o3)c4ccc(cc4)c5ccccc5 C08835474 RHF 6-31G(d) (6D,7F) Cc1cccc(c1OC)C(=O)NC(=S)Nc2ccc3c(c2)nc(o3)c4ccc(cc4)c5ccccc5 C01[X(C29H23N3O3S1)] 171 C1 590 COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)nc(o2)c1ccc(cc1)c1ccccc1 COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)nc(o2)c1ccc(cc1)c1ccccc1 COc1c(C)cccc1C(=O)NC(=S)Nc2ccc3oc(nc3c2)c4ccc(cc4)c5ccccc5 InChIKey=RITGKNDCUSDTQJ-UHFFFAOYSA-N InChI=1S/C29H23N3O3S/c1-18-7-6-10-23(26(18)34-2)27(33)32-29(36)30-22-15-16-25-24(17-22)31-28(35-25)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-17H,1-2H3,(H2,30,32,33,36) InChI=1/C29H23N3O3S/c1-18-7-6-10-23(26(18)34-2)27(33)32-29(36)30-22-15-16-25-24(17-22)31-28(35-25)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-17H,1-2H3,(H2,30,32,33,36)/f/h30,32H Cc1cccc(c1OC)C(=O)NC(=S)Nc2ccc3c(c2)nc(o3)c4ccc(cc4)c5ccccc5 C01[X(C29H23N3O3S1)] 171 C01 590 COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)nc(o2)c1ccc(cc1)c1ccccc1 COc1c(C)cccc1C(=O)NC(=S)Nc1ccc2c(c1)nc(o2)c1ccc(cc1)c1ccccc1 COc1c(C)cccc1C(=O)NC(=S)Nc2ccc3oc(nc3c2)c4ccc(cc4)c5ccccc5 InChIKey=RITGKNDCUSDTQJ-UHFFFAOYSA-N InChI=1S/C29H23N3O3S/c1-18-7-6-10-23(26(18)34-2)27(33)32-29(36)30-22-15-16-25-24(17-22)31-28(35-25)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-17H,1-2H3,(H2,30,32,33,36) InChI=1/C29H23N3O3S/c1-18-7-6-10-23(26(18)34-2)27(33)32-29(36)30-22-15-16-25-24(17-22)31-28(35-25)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-17H,1-2H3,(H2,30,32,33,36)/f/h30,32H 3367.3662228221 -1897.0480892 1-A 44835.9822 129 461 590 |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| -91.87493 -20.64648 -20.57948 -20.54828 -15.62044 -15.61815 -15.56580 -11.38376 -11.37218 -11.35165 -11.30501 -11.30246 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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 57 58 59 6 6 6 6 6 6 6 8 6 6 8 7 6 16 7 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 6 6 6 6 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 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 31.97207 14.00307 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 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 4307.1209 79625.4364 81833.4596 1.00000 0.00067 -0.00231 -0.00065 0.99997 0.00827 0.00231 -0.00827 0.99996 1 0.02011 0.00109 0.00106 0.41901 0.02267 0.02205 10.78 16.77 24.09 33.78 42.58 49.88 77.22 80.69 103.94 109.32 129.20 134.03 145.44 162.09 185.86 195.57 221.09 249.52 272.62 278.01 325.54 337.89 342.73 349.55 419.60 457.07 474.78 490.27 508.23 513.25 582.38 600.16 626.98 639.19 653.42 663.57 672.73 681.08 707.21 714.22 764.80 794.47 810.02 833.09 859.02 869.70 887.07 899.34 939.57 962.80 968.61 976.31 1004.70 1009.44 1036.92 1090.77 1121.32 1134.88 1153.04 1177.05 1186.01 1200.40 1207.16 1239.66 1246.08 1259.04 1270.71 1303.63 1310.77 1330.15 1358.60 1379.28 1381.95 1393.04 1466.09 1477.18 1492.91 1505.06 1507.43 1534.24 1548.01 1564.24 1582.91 1585.85 1588.46 1590.39 1595.71 1608.99 1610.30 1621.59 1634.77 1646.98 1688.10 1705.93 1712.48 1728.52 1738.78 1741.50 1746.38 1762.51 1812.41 1843.95 1860.70 1870.52 1876.89 1886.64 1893.49 1894.67 1905.29 1917.28 1922.79 1925.31 1983.31 1999.99 2024.76 2027.71 2036.71 2043.25 2083.33 2092.12 2115.42 2125.95 2246.07 2256.41 2296.30 2301.86 2322.09 2347.19 2349.27 2365.87 2366.54 2374.01 2386.25 2392.32 2393.37 2418.47 2437.00 2473.66 2513.97 2560.54 2573.16 2577.97 2583.18 2598.47 2603.00 2618.43 2647.26 2919.27 4619.27 4649.71 4703.00 4750.60 4768.51 4823.96 4828.63 4833.06 4839.40 4848.51 4853.84 4859.96 4862.50 4867.00 4876.79 4878.46 4883.52 4899.90 4902.09 4903.44 4907.97 5512.34 5541.75 0.494190 0.523493 0.524437 0.427176 -1896.553899 -1896.524596 -1896.523652 -1896.620913 3.262150D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2020 DUDE Cc1cccc(c1OC)C(=O)NC(=S)Nc2ccc3c(c2)nc(o3)c4ccc(cc4)c5ccccc5 C08835474 RHF 6-31G(d) (6D,10F) C1 493.146014 |X|Y|Z| 27.142639 44.343370 205.263170 62.747621 31 6 7 8 27 3 1 |36.858105| |12.609190|36.858105| |7.552408|13.721577|36.858105| |5.006031|7.866560|13.758501|36.858105| |4.426261|6.819121|7.974819|13.793256|36.858105| |5.001882|7.871089|6.902029|7.933132|13.704919|36.858105| |7.536313|13.656368|7.973368|6.859651|7.909632|13.679750|36.858105| |6.699808|8.008163|5.246586|4.609563|5.227812|8.013845|14.040554|73.516695| |5.600643|5.951941|4.292249|3.831980|4.243927|5.862536|8.065199|23.910417|36.858105| 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|3.541357|4.923640|5.657860|8.920989|17.712910|8.913967|5.634498|7.508545|3.594755|7.085737|9.334020|9.267082|5.001707|29.875241|5.624550|3.252322|2.735580|2.321053|2.264504|2.520982|3.071709|3.068466|1.991985|3.513677|1.750376|1.583217|1.436419|1.414041|1.531265|1.712983|1.280132|1.234341|1.135860|1.084827|1.114805|1.207422|0.090539|0.089885|0.090663|0.124413|0.214732|0.500000| |4.707309|4.674671|3.538830|3.200082|3.514755|4.637945|5.886480|16.889230|17.642190|4.650766|9.290751|4.985182|3.124599|20.365176|3.770780|2.353617|2.312859|1.996274|1.807884|1.822372|2.051700|2.200980|1.527074|2.852285|1.366604|1.298116|1.186607|1.138247|1.184761|1.295402|1.045228|1.002723|0.934815|0.906308|0.936755|1.005119|0.146172|0.136220|0.103591|0.085990|0.075430|0.085390|0.500000| |4.554363|5.180955|4.038611|3.818498|4.411936|6.114305|7.151986|16.438486|17.655794|6.244625|13.863179|5.923672|3.601138|24.155475|4.100636|2.515002|2.416014|2.068185|1.888864|1.929358|2.199889|2.326157|1.598901|2.965387|1.425236|1.343709|1.225988|1.180161|1.235539|1.356030|1.080984|1.034745|0.962949|0.933641|0.966587|1.039252|0.126645|0.132860|0.100818|0.094546|0.088336|0.106403|0.299609|0.500000| |6.502810|6.254259|4.472675|3.808328|3.972714|5.084298|7.127972|16.385577|17.574848|4.457250|8.435531|4.671549|2.859665|18.785379|3.429473|2.142409|2.055882|1.793713|1.659614|1.699689|1.916084|2.080006|1.433942|2.639781|1.292059|1.221672|1.123459|1.086838|1.136583|1.238387|1.001994|0.965432|0.902339|0.873940|0.900257|0.962878|0.179723|0.215101|0.133175|0.108177|0.088163|0.092962|0.299858|0.298361|0.500000| |3.322875|4.273965|4.133281|4.870397|6.917349|7.787862|5.467687|8.493493|3.765594|9.401771|10.918986|26.023018|9.372959|38.480925|10.926228|5.044517|3.999328|3.133273|2.944957|3.275545|4.283357|3.743375|2.406738|4.355720|2.041951|1.838508|1.632854|1.580450|1.706697|1.945583|1.409399|1.350065|1.230135|1.170632|1.207821|1.320717|0.092747|0.082298|0.083579|0.094636|0.116182|0.200034|0.094750|0.107835|0.090807|0.500000| |2.561974|3.004743|2.874555|3.174558|3.902209|4.277335|3.595771|6.259192|2.960837|5.244986|7.807230|11.059207|9.475166|38.331037|26.004093|9.205378|6.455213|4.531300|4.107974|4.570853|6.478198|4.810745|3.059195|5.695288|2.485666|2.217352|1.919928|1.827523|1.972727|2.299168|1.600726|1.520862|1.369525|1.297876|1.345399|1.488031|0.073755|0.064754|0.065813|0.069878|0.080363|0.113695|0.079392|0.083926|0.071937|0.248392|0.500000| 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