Version2.1 2021-01-07T17:18:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)CSc2nnc(s2)NC(=O)CSc3nnc(n3N)NN=C4CCCCC4 C21327382 RHF 6-31G(d) (6D,7F) c1ccc(cc1)CSc2nnc(s2)NC(=O)CSc3nnc(n3N)NN=C4CCCCC4 C01[X(C19H23N9O1S3)] 159 C1 538 O=C(Nc1nnc(s1)SCc1ccccc1)CSc1nnc(n1N)NN=C1CCCCC1 O=C(Nc1nnc(s1)SCc1ccccc1)CSc1nnc(n1N)NN=C1CCCCC1 Nn1c(NN=C2CCCCC2)nnc1SCC(=O)Nc3sc(SCc4ccccc4)nn3 InChIKey=YXICNHQSIOROAO-UHFFFAOYSA-N InChI=1S/C19H23N9OS3/c20-28-16(23-22-14-9-5-2-6-10-14)24-26-18(28)30-12-15(29)21-17-25-27-19(32-17)31-11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,20H2,(H,23,24)(H,21,25,29) InChI=1/C19H23N9OS3/c20-28-16(23-22-14-9-5-2-6-10-14)24-26-18(28)30-12-15(29)21-17-25-27-19(32-17)31-11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,20H2,(H,23,24)(H,21,25,29)/f/h21,23H c1ccc(cc1)CSc2nnc(s2)NC(=O)CSc3nnc(n3N)NN=C4CCCCC4 C01[X(C19H23N9O1S3)] 159 C01 538 O=C(Nc1nnc(s1)SCc1ccccc1)CSc1nnc(n1N)NN=C1CCCCC1 NN1C(=N[N][C]1NN=C1CCCCC1)SCC(=O)Nc1nnc(s1)SC[C]1[CH][CH][CH][CH][CH]1 NN1[C]([N]N=C1SCC(=O)Nc2sc(SC[C]3[CH][CH][CH][CH][CH]3)nn2)NN=C4CCCCC4 InChIKey=YXICNHQSIOROAO-UHFFFAOYSA-N InChI=1S/C19H23N9OS3/c20-28-16(23-22-14-9-5-2-6-10-14)24-26-18(28)30-12-15(29)21-17-25-27-19(32-17)31-11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,20H2,(H,23,24)(H,21,25,29) InChI=1/C19H23N9OS3/c20-28-16(23-22-14-9-5-2-6-10-14)24-26-18(28)30-12-15(29)21-17-25-27-19(32-17)31-11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12,20H2,(H,23,24)(H,21,25,29)/f/h21,23H 3212.8336460306 -2490.1919208 1-A 50241.5533 128 410 538 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.00313 -91.97691 -91.96925 -20.56345 -15.66040 -15.63978 -15.63650 -15.61264 -15.60553 -15.59676 -15.59472 -15.57275 -15.55250 -11.38779 -11.36675 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91752.3805 1.00000 0.00183 0.00057 -0.00182 0.99998 -0.00565 -0.00058 0.00565 0.99998 1 0.03331 0.00096 0.00094 0.69406 0.02003 0.01967 9.21 19.60 23.51 34.84 38.17 43.15 55.97 62.55 75.38 92.96 102.84 116.93 120.65 125.53 199.08 210.87 216.59 243.06 273.80 312.77 322.91 333.95 370.22 408.27 433.28 456.24 475.39 519.12 526.41 548.12 575.05 585.96 597.29 642.80 654.88 677.75 695.19 711.82 719.77 744.55 771.38 808.92 854.89 876.96 892.85 927.00 965.42 971.82 979.40 991.27 1024.53 1043.39 1073.90 1102.67 1118.32 1133.56 1160.13 1168.91 1181.65 1228.09 1242.31 1247.30 1285.29 1301.86 1350.54 1360.53 1377.23 1377.67 1411.36 1421.63 1466.66 1468.22 1495.30 1505.08 1509.70 1560.49 1570.15 1585.00 1604.50 1619.71 1622.91 1626.99 1666.64 1670.83 1703.58 1717.23 1727.53 1731.19 1743.62 1769.80 1805.66 1825.12 1832.22 1833.42 1874.48 1875.09 1897.50 1936.04 1951.33 1970.80 1983.65 1995.29 2017.28 2053.72 2057.57 2101.63 2132.42 2136.91 2142.51 2153.58 2160.61 2177.19 2195.34 2206.79 2287.01 2304.35 2331.72 2332.66 2342.62 2344.99 2356.64 2357.09 2381.77 2405.10 2442.47 2476.31 2486.36 2502.91 2565.62 2570.90 2605.09 2606.78 2686.22 2807.25 2923.37 4571.21 4583.11 4588.74 4605.41 4608.19 4660.51 4665.75 4674.80 4694.70 4723.95 4728.07 4736.63 4768.65 4811.86 4826.51 4832.60 4846.56 4861.71 4877.66 5370.13 5505.62 5510.89 5570.36 0.461483 0.490091 0.491035 0.393441 -2489.730438 -2489.701830 -2489.700885 -2489.798480 3.273352D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE c1ccc(cc1)CSc2nnc(s2)NC(=O)CSc3nnc(n3N)NN=C4CCCCC4 C21327382 RHF 6-31G(d) (6D,10F) C1 489.118772 |X|Y|Z| 220.163454 36.252536 21.340586 55.432354 30 6 7 16 19 8 3 |36.858105| |13.749866|36.858105| |7.937363|13.756574|36.858105| |6.836942|7.905004|13.708409|36.858105| |7.937360|6.885491|7.957876|13.708400|36.858105| |13.749854|7.949050|6.885496|7.905008|13.756585|36.858105| |4.434975|5.020951|7.566069|12.623672|7.566072|5.020954|36.858105| |3.670762|4.057399|5.424908|6.987889|5.424986|4.057431|10.395046|388.023441| |2.808012|3.061277|3.871776|4.639543|3.871791|3.061284|6.932793|77.122185|36.858105| |2.646270|2.880506|3.622222|4.312950|3.622089|2.880440|6.537365|50.204014|15.037524|53.358707| |2.222795|2.391374|2.885509|3.291338|2.885509|2.391375|4.447506|34.629327|8.601199|18.905892|53.358707| |2.086038|2.232702|2.648942|2.974352|2.649012|2.232744|3.844121|32.975002|8.027681|11.822559|20.489013|36.858105| |2.312480|2.480102|2.961767|3.344789|2.961890|2.480174|4.287296|44.437323|10.894468|10.223634|10.168542|10.880348|388.023441| |1.813154|1.924835|2.226588|2.446483|2.226666|1.924886|3.005534|24.929281|5.107483|7.334181|10.941829|13.773065|50.134564|53.358707| |1.657194|1.752648|2.004700|2.182801|2.004488|1.752506|2.633283|20.614022|3.951514|5.993520|8.708330|7.693233|33.542375|18.747160|36.858105| 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|3.967420|4.203460|5.648780|8.832597|7.105218|4.711324|17.652036|56.521568|6.622331|9.373181|6.389987|3.930282|29.644724|4.182151|2.723790|4.989977|2.258027|14.139828|1.727433|2.304439|2.053296|1.449039|2.114705|2.037739|1.790918|1.685472|1.147301|1.081147|1.018497|0.983918|1.035307|1.102331|0.090345|0.096888|0.143494|0.213371|0.111866|0.500000| |3.967425|4.711340|7.105274|8.832623|5.648768|4.203459|17.652059|56.521341|6.622339|9.374096|6.389987|3.930127|29.643166|4.181957|2.724181|4.991845|2.258121|14.140897|1.727649|2.304362|2.053475|1.449512|2.115472|2.039861|1.790710|1.690993|1.150484|1.087070|1.018413|0.982019|1.029983|1.102056|0.090345|0.111867|0.213375|0.143494|0.096888|0.302704|0.500000| |1.749292|1.850823|2.120112|2.311316|2.120481|1.851069|2.779179|23.673957|4.605779|6.156748|8.081020|9.387411|49.465268|26.058242|9.360254|10.847848|7.791697|32.085185|3.830393|5.436683|4.259277|2.776687|4.089422|3.567337|3.150580|2.911770|1.875365|1.729443|1.573707|1.474033|1.566601|1.721513|0.044357|0.048346|0.061042|0.061063|0.048356|0.077959|0.077942|0.500000| |1.458752|1.542094|1.731250|1.840344|1.702143|1.521394|2.139111|16.994301|3.019976|4.259682|5.361044|4.754745|26.575961|9.695154|8.853081|10.967853|17.607068|56.519079|6.801053|9.520173|6.406203|4.080756|6.293936|5.107903|4.302522|3.854135|2.390671|2.144799|1.889912|1.759435|1.893744|2.152660|0.037496|0.040916|0.050134|0.048541|0.040035|0.060007|0.061219|0.214127|0.500000| 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