Version2.1 2020-12-17T01:49:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)NC(=O)CCSc2nnc(s2)NC(=O)Cn3c4ccccc4sc3=O)C C09061690 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)NC(=O)CCSc2nnc(s2)NC(=O)Cn3c4ccccc4sc3=O)C C01[X(C22H21N5O3S3)] 156 C1 549 O=C(Cn1c(=O)sc2c1cccc2)Nc1nnc(s1)SCCC(=O)Nc1cc(C)ccc1C O=C(Cn1c(=O)sc2c1cccc2)Nc1nnc(s1)SCCC(=O)Nc1cc(C)ccc1C Cc1ccc(C)c(NC(=O)CCSc2sc(NC(=O)CN3C(=O)Sc4ccccc34)nn2)c1 InChIKey=QUMZDRYQDTZQHB-UHFFFAOYSA-N InChI=1S/C22H21N5O3S3/c1-13-7-8-14(2)15(11-13)23-18(28)9-10-31-21-26-25-20(33-21)24-19(29)12-27-16-5-3-4-6-17(16)32-22(27)30/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29) InChI=1/C22H21N5O3S3/c1-13-7-8-14(2)15(11-13)23-18(28)9-10-31-21-26-25-20(33-21)24-19(29)12-27-16-5-3-4-6-17(16)32-22(27)30/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29)/f/h23-24H Cc1ccc(c(c1)NC(=O)CCSc2nnc(s2)NC(=O)Cn3c4ccccc4sc3=O)C C01[X(C22H21N5O3S3)] 156 C01 549 O=C(Cn1c(=O)sc2c1cccc2)Nc1nnc(s1)SCCC(=O)Nc1cc(C)ccc1C O=C(CN1C(=O)S[C]2[C]1[CH][CH][CH][CH]2)Nc1nnc(s1)SCCC(=O)N[C]1[CH][C]([CH][CH][C]1C)C C[C]1[CH][CH][C](C)[C]([CH]1)NC(=O)CCSc2sc(NC(=O)CN3[C]4[CH][CH][CH][CH][C]4SC3=O)nn2 InChIKey=QUMZDRYQDTZQHB-UHFFFAOYSA-N InChI=1S/C22H21N5O3S3/c1-13-7-8-14(2)15(11-13)23-18(28)9-10-31-21-26-25-20(33-21)24-19(29)12-27-16-5-3-4-6-17(16)32-22(27)30/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29) InChI=1/C22H21N5O3S3/c1-13-7-8-14(2)15(11-13)23-18(28)9-10-31-21-26-25-20(33-21)24-19(29)12-27-16-5-3-4-6-17(16)32-22(27)30/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,25,29)/f/h23-24H 3398.1619424629 -2534.7330292 1-A 44183.5367 130 419 549 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.00283 -91.98005 -91.96820 -20.57529 -20.55828 -20.54021 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0.3298 0.8423 0.7524 0.1940 0.3879 0.2800 0.2211 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 6 6 6 6 6 7 6 8 6 6 16 6 7 7 6 16 7 6 8 6 7 6 6 6 6 6 6 16 6 8 6 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 15.99491 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 15.99491 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 4367.0064 80009.8969 80249.6903 0.99999 0.00051 -0.00317 -0.00084 0.99433 -0.10629 0.00310 0.10629 0.99433 1 0.01983 0.00108 0.00108 0.41327 0.02256 0.02249 5.25 7.48 22.02 25.37 28.25 31.05 44.50 50.74 57.56 91.69 105.13 113.57 125.75 134.76 164.23 174.38 205.80 209.45 246.15 248.84 290.91 312.68 330.63 375.64 395.08 431.95 441.78 447.19 495.99 514.23 540.69 558.52 573.30 579.71 582.00 683.21 698.70 704.50 717.62 730.22 743.51 762.82 777.37 785.92 808.44 866.71 897.21 905.99 918.18 924.42 938.80 959.28 989.30 1030.77 1054.34 1070.18 1072.69 1095.21 1112.38 1131.20 1147.87 1152.26 1201.93 1216.84 1217.80 1228.67 1236.29 1267.12 1317.05 1387.13 1388.68 1468.34 1473.91 1514.40 1522.14 1523.63 1541.42 1565.90 1596.16 1596.79 1601.56 1620.93 1623.65 1646.97 1670.64 1681.27 1689.68 1694.00 1722.56 1751.26 1760.36 1789.20 1794.95 1800.70 1831.57 1858.55 1877.23 1895.80 1896.72 1919.53 1945.71 2008.02 2034.89 2038.02 2066.27 2077.10 2087.08 2142.19 2191.46 2225.53 2230.18 2249.59 2257.00 2279.67 2321.87 2332.16 2338.44 2346.09 2347.64 2353.66 2356.92 2366.44 2371.56 2380.96 2395.74 2446.67 2494.73 2558.51 2563.82 2571.64 2589.39 2631.86 2817.92 2842.62 2877.69 4577.01 4611.88 4618.01 4650.48 4672.07 4675.48 4689.46 4719.57 4732.84 4756.62 4769.94 4822.51 4846.86 4848.14 4852.34 4863.14 4878.98 4891.19 4949.51 5535.13 5606.78 0.439775 0.469827 0.470771 0.367410 -2534.293255 -2534.263202 -2534.262258 -2534.365619 3.466745D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE Cc1ccc(c(c1)NC(=O)CCSc2nnc(s2)NC(=O)Cn3c4ccccc4sc3=O)C C09061690 RHF 6-31G(d) (6D,10F) C1 499.080655 |X|Y|Z| 35.793681 38.362174 203.545260 65.381797 28 6 7 16 20 5 3 |36.858105| |12.607003|36.858105| |7.541014|13.773475|36.858105| |5.017335|7.938037|13.742221|36.858105| |4.408056|6.777590|7.870018|13.773198|36.858105| |5.022764|7.886043|6.877534|7.987600|13.588647|36.858105| |7.589328|13.688836|7.975137|6.927395|7.873415|13.751054|36.858105| |3.842480|5.119322|4.552700|5.196124|7.906450|13.463435|7.781070|53.358707| |3.540649|4.316366|3.688238|3.914950|5.155985|7.609210|6.284393|19.041569|36.858105| |3.881672|4.498060|3.642368|3.640961|4.459983|6.492546|6.528598|11.427102|15.926268|73.516695| |2.765491|3.233697|2.910544|3.141786|3.999074|5.024783|4.222284|10.760818|12.497183|14.201179|36.858105| |2.496838|2.782424|2.482924|2.592742|3.117738|3.801252|3.483649|6.940152|7.565139|12.330828|12.496959|36.858105| |2.030693|2.236016|2.060836|2.174549|2.560632|2.930554|2.671427|5.063702|4.630357|7.452262|7.021885|10.446341|388.023441| |1.864229|1.994893|1.828768|1.888953|2.158930|2.454024|2.328067|4.011501|3.614020|6.331322|4.630437|6.919105|77.111808|36.858105| |1.939982|2.045882|1.851625|1.883948|2.131655|2.450973|2.382871|3.932649|3.601242|6.663755|4.296688|6.528179|50.279955|15.013861|53.358707| |1.743388|1.811228|1.650805|1.668591|1.855463|2.097085|2.063317|3.266462|2.877866|5.358187|3.283585|4.445848|34.764523|8.662682|18.954737|53.358707| |1.587640|1.655814|1.527543|1.555173|1.726060|1.921394|1.871005|2.986211|2.568066|4.655805|2.974955|3.847841|33.145931|8.096042|11.805621|20.419842|36.858105| |1.593077|1.689777|1.572848|1.625517|1.827483|2.021934|1.924339|3.207634|2.740591|4.776948|3.349278|4.288175|44.538534|10.902863|10.171885|10.178440|10.966588|388.023441| |1.441363|1.489674|1.381994|1.401096|1.536568|1.691434|1.658859|2.580204|2.171892|3.951324|2.447474|3.013161|24.883046|5.110268|7.410012|11.280136|13.784771|48.891836|53.358707| |1.319583|1.366110|1.278764|1.301803|1.422609|1.547907|1.510190|2.349042|1.942370|3.486916|2.189787|2.606939|21.943453|4.154320|5.586787|7.245903|7.789454|42.450828|18.991734|36.858105| |1.300952|1.356389|1.276314|1.308158|1.435246|1.553924|1.501954|2.371606|1.948689|3.446901|2.230157|2.624587|23.002871|4.224541|5.308844|6.347753|6.746262|47.438007|11.536881|15.991455|73.516695| |1.220347|1.253036|1.175920|1.190982|1.288871|1.394108|1.370568|2.085845|1.705601|3.082315|1.881036|2.190443|17.687258|3.163447|4.385009|5.518597|5.078282|28.772414|10.729072|12.499184|14.117911|36.858105| |1.129372|1.161600|1.097620|1.115220|1.203451|1.290600|1.263922|1.923304|1.553575|2.783052|1.712084|1.952540|15.854479|2.713692|3.656025|4.345527|3.890752|24.589539|7.062971|7.746557|12.302662|13.292407|53.358707| |1.089604|1.120077|1.060278|1.077489|1.160833|1.241872|1.216125|1.847344|1.483420|2.646318|1.634117|1.842763|14.992108|2.504257|3.329998|3.847975|3.386280|22.468386|5.751406|5.834462|10.372743|7.588612|18.566231|36.858105| |1.113664|1.142151|1.077690|1.092432|1.176906|1.263700|1.241500|1.880654|1.512828|2.703051|1.665515|1.879493|15.248585|2.542651|3.386856|3.894269|3.391821|22.538197|5.623061|5.345632|9.451905|6.238653|10.423991|13.783054|36.858105| |1.057009|1.083433|1.025962|1.040470|1.117414|1.194041|1.172698|1.769328|1.410884|2.510378|1.546998|1.718780|13.865531|2.239877|2.960217|3.302925|2.798546|19.314321|4.389203|3.914427|7.192377|4.297107|6.985763|8.001516|13.732798|36.858105| |0.991329|1.017595|0.968797|0.984867|1.055143|1.120059|1.096960|1.653786|1.308649|2.318867|1.431412|1.572700|12.663246|2.007573|2.638256|2.902960|2.437430|17.155347|3.762190|3.335990|6.252994|3.667188|6.246114|6.893018|7.890799|13.750933|36.858105| |0.974417|1.002097|0.956300|0.974114|1.043785|1.105048|1.079571|1.631424|1.289796|2.283258|1.411719|1.551384|12.518731|1.988946|2.611541|2.883837|2.435456|17.127529|3.799237|3.443964|6.496839|3.887590|7.176391|7.906477|6.807814|7.928384|13.733030|36.858105| |1.018052|1.047794|0.997568|1.016154|1.091563|1.159336|1.132294|1.717136|1.366035|2.424851|1.499818|1.666256|13.507832|2.191917|2.890407|3.252810|2.797629|19.261902|4.520208|4.308125|8.033361|5.163542|11.187232|13.704103|7.919638|6.930866|7.998289|13.815198|36.858105| 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|3.265405|4.406726|5.011289|7.581784|12.595756|7.477418|4.990981|9.078899|4.585684|6.751997|3.969186|3.047569|18.604220|2.161120|2.842786|2.475905|1.715932|13.167171|2.078641|1.426184|2.581713|1.287418|1.646316|1.167998|1.179710|1.122107|1.064318|1.055998|1.103376|7.754628|1.173954|2.117936|36.858105| |17.545501|8.847102|5.925695|4.324906|3.960783|4.589757|6.684761|4.995136|3.523420|7.128901|2.752084|2.542298|14.574958|1.907729|2.735744|2.465337|1.636488|11.548344|2.023548|1.353799|2.360032|1.254137|1.573133|1.109995|1.131881|1.069993|1.002374|0.987252|1.035007|7.226085|1.108575|2.004271|3.026243|0.500000| |17.550225|8.838791|5.831302|4.284749|3.953185|4.624836|6.818105|5.057028|3.507598|6.896852|2.767723|2.521051|14.594901|1.891106|2.683766|2.413757|1.613225|11.488766|1.993403|1.339397|2.345480|1.238570|1.558487|1.108379|1.138620|1.082375|1.012090|0.990828|1.033228|7.156434|1.092488|1.961425|3.019344|0.302399|0.500000| |17.577145|8.837692|7.231734|4.742880|3.942537|4.169271|5.583456|4.441173|2.986417|5.679195|2.416253|2.194533|13.000124|1.687414|2.379423|2.160282|1.456637|10.397228|1.813964|1.227728|2.154086|1.141605|1.444713|1.026010|1.047450|0.997429|0.938654|0.923293|0.962340|6.710705|1.020360|1.838441|3.016202|0.301624|0.301628|0.500000| |6.956429|8.912687|17.710504|8.927735|5.626402|4.953952|5.653497|4.929800|3.059471|5.434421|2.500420|2.182909|13.133731|1.661507|2.294190|2.068656|1.412051|10.287505|1.752838|1.196332|2.120112|1.106970|1.410606|1.002498|1.018432|0.971962|0.919970|0.908367|0.945759|6.625343|1.002372|1.808004|4.100098|0.153402|0.149795|0.220725|0.500000| 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|1.224695|1.250300|1.169164|1.178288|1.271241|1.379288|1.365189|2.055585|1.682575|3.061083|1.840180|2.141697|16.985321|3.022679|4.274360|5.400601|4.754001|26.401227|9.686321|8.886566|10.963391|17.574986|12.513925|6.994789|6.706935|4.544031|3.705915|3.747527|4.724647|29.396357|5.871411|9.162631|1.262108|0.034971|0.034672|0.031820|0.030610|0.030980|0.040269|0.041355|0.049442|0.050060|0.061105|0.060023|0.206830|0.500000| |1.216582|1.247088|1.170849|1.184266|1.278739|1.381534|1.360746|2.058954|1.682890|3.055566|1.841564|2.142663|17.001455|3.025742|4.277276|5.403358|4.759720|26.443074|9.695268|8.917978|10.979445|17.622702|12.689254|5.700889|4.703456|3.519281|3.132240|3.378554|4.389340|32.149304|7.659871|14.257186|1.275459|0.034874|0.034174|0.031639|0.030654|0.031203|0.039950|0.041479|0.050164|0.049437|0.059908|0.061249|0.208754|0.302313|0.500000| 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