Version2.1 2021-01-13T18:57:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)CN(c2nc3ccccc3s2)C(=O)CCCS(=O)(=O)Cc4ccccc4 C10688941 RHF 6-31G(d) (6D,7F) c1ccc(cc1)CN(c2nc3ccccc3s2)C(=O)CCCS(=O)(=O)Cc4ccccc4 C01[X(C25H24N2O3S2)] 162 C1 536 O=C(N(c1nc2c(s1)cccc2)Cc1ccccc1)CCCS(=O)(=O)Cc1ccccc1 O=C(N(c1nc2c(s1)cccc2)Cc1ccccc1)CCCS(=O)(=O)Cc1ccccc1 O=C(CCC[S](=O)(=O)Cc1ccccc1)N(Cc2ccccc2)c3sc4ccccc4n3 InChIKey=GXWVDNQVGQPRAK-UHFFFAOYSA-N InChI=1S/C25H24N2O3S2/c28-24(16-9-17-32(29,30)19-21-12-5-2-6-13-21)27(18-20-10-3-1-4-11-20)25-26-22-14-7-8-15-23(22)31-25/h1-8,10-15H,9,16-19H2 InChI=1/C25H24N2O3S2/c28-24(16-9-17-32(29,30)19-21-12-5-2-6-13-21)27(18-20-10-3-1-4-11-20)25-26-22-14-7-8-15-23(22)31-25/h1-8,10-15H,9,16-19H2 c1ccc(cc1)CN(c2nc3ccccc3s2)C(=O)CCCS(=O)(=O)Cc4ccccc4 C01[X(C25H24N2O3S2)] 162 C01 536 O=C(N(c1nc2c(s1)cccc2)Cc1ccccc1)CCCS(=O)(=O)Cc1ccccc1 O=C(N(C1=N[C]2[C]([CH][CH][CH][CH]2)S1)C[C]1[CH][CH][CH][CH][CH]1)CCCS(=O)(=O)C[C]1[CH][CH][CH][CH][CH]1 O=C(CCC[S](=O)(=O)C[C]1[CH][CH][CH][CH][CH]1)N(C[C]2[CH][CH][CH][CH][CH]2)C3=N[C]4[CH][CH][CH][CH][C]4S3 InChIKey=GXWVDNQVGQPRAK-UHFFFAOYSA-N InChI=1S/C25H24N2O3S2/c28-24(16-9-17-32(29,30)19-21-12-5-2-6-13-21)27(18-20-10-3-1-4-11-20)25-26-22-14-7-8-15-23(22)31-25/h1-8,10-15H,9,16-19H2 InChI=1/C25H24N2O3S2/c28-24(16-9-17-32(29,30)19-21-12-5-2-6-13-21)27(18-20-10-3-1-4-11-20)25-26-22-14-7-8-15-23(22)31-25/h1-8,10-15H,9,16-19H2 3289.7242865055 -2089.1581377 1-A 26663.0919 122 414 536 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.17569 -91.97650 -20.55835 -20.54296 -20.54293 -15.63195 -15.56268 -11.37840 -11.35879 -11.28718 -11.27906 -11.27677 -11.26630 -11.26091 -11.25922 -11.25380 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0.5283 0.4528 0.5953 0.8208 0.7839 0.8455 0.8562 0.4062 0.4467 0.7814 0.8081 0.6241 0.8045 0.7564 0.5666 0.6985 0.8566 0.5087 0.7287 0.6854 0.7252 0.8041 0.4955 0.8521 0.8423 0.8571 0.7545 0.7002 0.7528 0.3040 0.1557 0.2026 0.1539 0.1293 0.6892 0.1504 0.8557 0.8571 0.8265 0.5867 0.6025 0.8539 0.8534 0.8061 0.8571 0.7903 0.8375 0.8558 0.8533 0.8431 0.2141 0.1922 0.2093 0.2417 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 55 56 6 6 6 6 6 6 6 7 6 7 6 6 6 6 6 6 16 6 8 6 6 6 16 8 8 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 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 15.99491 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 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 1.00783 7388.5084 42869.3442 48165.8425 1.00000 0.00095 0.00083 -0.00095 1.00000 -0.00002 -0.00083 0.00002 1.00000 1 0.01172 0.00202 0.00180 0.24426 0.04210 0.03747 16.76 19.47 29.96 35.29 41.79 47.02 50.37 56.69 92.95 109.33 120.26 159.47 171.15 178.94 201.03 211.60 263.03 310.99 319.77 362.24 370.93 400.77 402.89 444.97 522.58 543.13 556.51 592.67 594.90 624.99 652.44 652.58 664.12 704.76 723.58 736.77 791.97 798.16 835.31 867.58 869.04 899.33 907.26 973.13 976.46 978.76 1006.84 1031.82 1070.73 1107.99 1112.00 1114.66 1143.88 1159.51 1179.83 1180.78 1182.34 1225.53 1230.64 1256.23 1259.31 1304.63 1341.68 1356.30 1370.97 1374.59 1404.30 1418.08 1433.29 1480.65 1501.46 1541.99 1566.51 1571.99 1580.61 1581.69 1583.63 1600.31 1601.75 1607.10 1622.56 1622.76 1628.34 1628.67 1648.51 1676.44 1698.74 1704.46 1706.94 1720.96 1736.13 1759.09 1765.81 1781.68 1805.77 1822.81 1847.65 1877.62 1878.07 1886.96 1890.36 1910.81 1937.60 1944.97 1953.70 1978.80 2003.84 2030.89 2045.91 2062.25 2075.95 2084.18 2113.02 2117.87 2143.25 2151.84 2195.76 2225.24 2281.77 2304.46 2317.75 2326.28 2331.85 2335.37 2335.61 2343.50 2369.36 2374.04 2405.58 2407.12 2487.43 2544.73 2569.61 2573.93 2596.31 2606.67 2607.45 2831.82 4619.13 4656.36 4678.65 4707.41 4712.43 4727.10 4733.91 4761.79 4787.48 4810.17 4822.70 4833.28 4836.45 4836.59 4845.61 4853.12 4854.56 4857.95 4870.46 4872.90 4873.08 4881.97 4885.84 4893.94 0.478532 0.505312 0.506256 0.414057 -2088.679606 -2088.652826 -2088.651882 -2088.744081 3.092370D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE c1ccc(cc1)CN(c2nc3ccccc3s2)C(=O)CCCS(=O)(=O)Cc4ccccc4 C10688941 RHF 6-31G(d) (6D,10F) C1 464.122836 |X|Y|Z| 149.433848 59.764171 27.583227 62.687120 29 6 7 16 25 2 2 |36.858105| |13.747642|36.858105| |7.921566|13.753636|36.858105| |6.825472|7.910464|13.709248|36.858105| |7.940841|6.902796|7.965314|13.707641|36.858105| |13.760476|7.960825|6.879243|7.891261|13.747648|36.858105| |4.421616|4.993372|7.481217|12.546892|7.599189|5.022957|36.858105| |3.706814|4.387695|6.386435|7.553898|5.109665|3.897088|12.960278|53.358707| |3.258824|3.937837|5.462264|5.606966|4.033926|3.287569|7.799440|18.569989|36.858105| |3.274868|3.947797|5.359300|5.406697|3.975794|3.285167|7.015702|11.188279|14.973137|53.358707| |2.750991|3.270586|4.085701|3.934042|3.111804|2.702836|4.650712|7.363047|8.667592|18.733690|36.858105| |2.536542|2.949450|3.494949|3.352817|2.779403|2.480571|3.756423|5.443522|5.404525|10.530394|13.682766|36.858105| |2.180084|2.500220|2.859249|2.723993|2.323371|2.118178|2.989826|4.391775|4.169007|7.032686|7.994805|13.825265|36.858105| |2.029770|2.330340|2.658815|2.524418|2.153829|1.967701|2.784815|4.261033|4.062050|6.257885|6.891890|7.889178|13.631715|36.858105| |2.130793|2.473678|2.884103|2.738332|2.292678|2.069370|3.084922|4.989088|4.980667|7.130586|7.865056|6.778379|7.892415|13.808749|36.858105| |2.466444|2.915981|3.557663|3.395511|2.736526|2.409720|3.974695|6.788193|7.810850|11.092841|13.721437|7.907295|6.928835|8.020476|13.716446|36.858105| |2.623053|3.112489|3.911808|3.804764|2.998850|2.588833|4.629046|9.297271|10.806638|10.025090|7.410637|4.874785|4.251796|4.690052|6.715279|10.893760|388.023441| |3.374712|3.878979|5.149483|5.789367|4.423136|3.534752|7.636513|18.756756|7.870757|7.249217|4.129952|3.205537|2.734388|2.747543|3.251273|4.170680|43.699868|36.858105| |2.901437|3.343677|4.206303|4.368505|3.498702|2.951139|5.306370|11.523287|6.967772|6.477458|4.011468|3.104242|2.731095|2.842198|3.471832|4.383039|51.045991|15.940028|73.516695| |3.508823|3.783124|4.711186|5.667997|4.857559|3.852205|6.649346|10.446519|5.030457|5.403464|3.188583|2.629902|2.280381|2.265216|2.585443|3.144816|29.336940|12.540920|14.303994|36.858105| 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|2.381475|2.439979|2.564551|2.635257|2.563878|2.436779|2.613725|3.829649|2.431663|2.888491|1.913379|1.686922|1.557701|1.588641|1.770042|1.969926|16.937306|3.458677|6.241951|4.179995|6.036940|7.285745|94.195403|13.585979|73.516695| |2.196635|2.154174|2.245097|2.407808|2.469068|2.347349|2.404526|3.330150|2.104205|2.567293|1.693451|1.519159|1.399178|1.406619|1.539058|1.705587|14.195846|2.862322|4.907450|3.588335|4.537698|6.787678|75.493491|12.887123|12.888138|36.858105| |1.902318|1.873741|1.933082|2.035803|2.073596|1.999209|2.032836|2.836056|1.838816|2.264011|1.517744|1.373521|1.278849|1.292290|1.408173|1.539371|12.659167|2.397922|4.208021|2.851301|3.505717|4.553734|49.433070|10.639696|10.636647|12.618685|36.858105| |1.861021|1.831458|1.859790|1.923792|1.959248|1.924638|1.889155|2.635492|1.727581|2.140317|1.443925|1.313319|1.227849|1.241625|1.348392|1.465568|11.954563|2.203805|3.888977|2.562985|3.091276|3.813949|38.360186|8.077572|9.938889|7.574534|13.716504|36.858105| 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|1.703603|1.684770|1.749427|1.848476|1.873989|1.793889|1.875591|2.624229|1.721051|2.127416|1.437224|1.305862|1.222416|1.238693|1.347237|1.462947|11.961369|2.201211|3.896852|2.562911|3.087633|3.814183|38.346678|9.936503|8.072292|7.574196|13.716645|7.945934|6.880856|7.939678|13.761168|36.858105| |17.718467|8.905096|5.637756|4.927368|5.644352|8.908466|3.538614|4.190643|2.777699|3.813048|2.428386|2.279407|1.996139|1.866054|1.942141|2.204858|16.483379|2.868237|4.504540|2.988798|2.626996|2.571679|15.456045|3.410908|3.973768|2.075951|1.822022|1.804076|1.607318|1.472068|1.481235|1.630952|0.500000| |8.913985|17.716892|8.937355|5.639113|4.967433|5.654456|4.074120|5.201568|3.607281|4.947034|3.149415|2.881408|2.490527|2.337876|2.469085|2.857112|21.321239|3.457575|5.522371|3.299913|2.864827|2.613813|15.752966|3.528452|4.128528|2.012617|1.777470|1.756430|1.572432|1.446922|1.458288|1.601435|0.214676|0.500000| |5.648656|8.946256|17.744580|8.902236|5.654251|4.957507|6.902570|9.598937|6.712757|8.813863|4.910304|4.018899|3.251080|3.049746|3.375881|4.289230|33.731478|5.503666|8.319062|4.556443|3.608145|3.033195|17.535991|4.018445|4.477179|2.146500|1.868109|1.799867|1.603566|1.494936|1.533067|1.701845|0.124255|0.216561|0.500000| |5.651336|4.965006|5.652577|8.905044|17.685879|8.935023|7.082513|6.449473|3.729761|4.985585|2.901668|2.609920|2.198580|2.042831|2.169337|2.569393|20.034122|4.200440|5.917361|4.814409|3.626142|3.562907|19.094486|4.304582|4.481817|2.537650|2.115274|1.972178|1.725080|1.618096|1.693540|1.925449|0.124227|0.107727|0.124097|0.500000| |8.910239|5.651804|4.954980|5.628808|8.923135|17.713616|4.104536|4.459500|2.809261|3.828280|2.369716|2.207842|1.913017|1.781895|1.860779|2.133492|16.185063|3.046836|4.610099|3.384504|2.866015|2.921164|16.809594|3.709231|4.121684|2.317924|1.981726|1.911195|1.683223|1.554917|1.591405|1.779852|0.214477|0.124154|0.107596|0.216088|0.500000| |3.991007|4.203379|5.615733|8.903709|7.305068|4.782708|17.638263|12.456474|5.895208|7.174439|3.835498|3.205130|2.633499|2.481060|2.732586|3.404992|28.362913|7.130991|8.849114|7.420396|4.673585|4.047537|20.974932|4.925966|4.826306|2.600366|2.165042|1.981963|1.738105|1.651270|1.752118|2.002816|0.090808|0.096642|0.141205|0.223378|0.113774|0.500000| |4.001307|4.482261|6.325794|8.918775|6.298144|4.470570|17.698521|12.626652|7.759233|11.583874|5.337146|4.379514|3.347739|3.016907|3.269716|4.238101|32.278747|5.751836|7.905943|4.924520|3.543104|3.052596|17.044514|4.057282|4.058748|2.130834|1.832605|1.710231|1.526018|1.453409|1.525862|1.710012|0.091017|0.104547|0.169693|0.168541|0.104233|0.305074|0.500000| |2.656969|3.049908|3.573247|3.469865|2.920882|2.614014|3.809714|5.177982|4.814155|9.512948|8.905686|17.733380|8.878191|5.608172|4.904001|5.636158|28.800195|3.023270|5.073242|2.551518|2.168131|1.912021|11.768941|2.870438|2.905498|1.493891|1.347974|1.289339|1.185266|1.138417|1.177984|1.279984|0.066272|0.081950|0.110489|0.076262|0.064742|0.090404|0.127464|0.500000| |2.039947|2.304335|2.573599|2.459377|2.144861|1.981636|2.648380|3.782581|3.427360|5.663936|5.668647|8.959199|17.718564|8.897303|5.636434|4.981120|24.389747|2.389573|4.218410|2.042836|1.817756|1.613701|10.258549|2.534558|2.554974|1.304172|1.197520|1.152848|1.072561|1.035974|1.067936|1.147112|0.052437|0.064047|0.079532|0.056644|0.050195|0.065728|0.082250|0.213966|0.500000| 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|4.304319|4.569306|5.688308|7.132709|6.251782|4.836462|7.144003|9.595326|4.701695|5.297587|3.095462|2.595748|2.235581|2.188726|2.457055|2.972694|26.477845|8.895691|10.878395|17.584427|8.808830|6.986685|30.751436|6.596047|7.190489|3.536700|2.798127|2.560099|2.167706|2.005690|2.113503|2.472117|0.099063|0.106618|0.142489|0.165051|0.114720|0.214936|0.141514|0.071073|0.056027|0.054379|0.064801|0.500000| |3.233840|3.376877|4.137447|5.231777|4.745398|3.679583|6.617087|9.302500|4.650952|5.186323|3.066119|2.564983|2.221881|2.189587|2.469932|2.980798|26.848077|8.960525|11.240865|17.520771|8.826634|6.930836|30.728919|7.230354|6.587135|3.519201|2.790844|2.464274|2.109141|2.003946|2.167437|2.558687|0.077093|0.081627|0.109586|0.140635|0.092057|0.239398|0.140849|0.069801|0.055615|0.054482|0.065472|0.303842|0.500000| |2.578015|2.748693|3.180419|3.474758|3.148682|2.725415|3.911884|6.332440|3.744447|4.124002|2.636378|2.217874|2.002764|2.053028|2.364605|2.751132|25.860200|6.905027|12.836528|8.839108|17.622621|8.846575|46.592523|12.030273|9.736536|4.239900|3.409401|2.964111|2.514510|2.390915|2.607073|3.119100|0.064079|0.070368|0.089215|0.087795|0.069508|0.116726|0.091638|0.058756|0.050159|0.051997|0.065287|0.173266|0.212051|0.500000| |3.024874|3.284763|3.744467|3.889080|3.480063|3.097903|4.012255|6.444964|3.787263|4.191036|2.663578|2.243186|2.018166|2.059210|2.363299|2.757110|25.699512|6.929107|12.484080|8.843667|17.611592|8.858176|46.434190|9.626936|12.066639|4.244790|3.409237|3.125016|2.609434|2.389164|2.509306|2.957198|0.074962|0.084579|0.104698|0.092539|0.077568|0.113339|0.091836|0.059613|0.050575|0.052076|0.064928|0.209900|0.173390|0.304132|0.500000| |3.214877|3.176984|3.418119|3.796025|3.866923|3.521968|3.689008|5.048898|2.953739|3.503669|2.212609|1.935140|1.734971|1.725290|1.909287|2.191181|18.812138|4.557674|7.182236|6.871147|8.763831|17.575441|57.732772|9.680906|12.065295|6.528677|4.388519|3.846437|3.013796|2.699710|2.867278|3.554976|0.080621|0.079221|0.088122|0.108384|0.092619|0.112281|0.085121|0.052972|0.044340|0.043980|0.051704|0.207606|0.169319|0.172993|0.211668|0.500000| |2.691814|2.682895|2.972416|3.411245|3.431779|3.002711|3.617992|5.000103|2.935072|3.466730|2.197873|1.919678|1.725625|1.721789|1.909931|2.188434|18.874123|4.554405|7.245090|6.889367|8.758987|17.573420|57.787391|12.125876|9.680346|6.504397|4.381788|3.548854|2.864220|2.698401|3.013540|3.845542|0.067470|0.067123|0.078242|0.101258|0.079788|0.116011|0.085133|0.052399|0.044072|0.043934|0.051876|0.172243|0.206517|0.210507|0.173026|0.299832|0.500000| 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