Version2.1 2021-01-14T03:48:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCC[NH+]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C(C)C)C1 C10100313 RHF 6-31G(d) (6D,7F) CCC[NH+]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C(C)C)C1 C01[X(C22H31N4O4S2)] 183 C1 550 CCC[NH+]1CCc2c(C1)sc(c2C(=O)N)NC(=O)c1ccc(cc1)S(=O)(=O)N(C(C)C)C CCC[NH+]1CCc2c(C1)sc(c2C(=O)N)NC(=O)c1ccc(cc1)S(=O)(=O)N(C(C)C)C CCC[NH+]1CCc2c(C1)sc(NC(=O)c3ccc(cc3)[S](=O)(=O)N(C)C(C)C)c2C(N)=O InChIKey=IMCXFTDRTDXLAJ-UHFFFAOYSA-O InChI=1S/C22H30N4O4S2/c1-5-11-26-12-10-17-18(13-26)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)25(4)14(2)3/h6-9,14H,5,10-13H2,1-4H3,(H2,23,27)(H,24,28)/p+1 InChI=1/C22H30N4O4S2/c1-5-11-26-12-10-17-18(13-26)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)25(4)14(2)3/h6-9,14H,5,10-13H2,1-4H3,(H2,23,27)(H,24,28)/p+1/fC22H31N4O4S2/h24,26H,23H2/q+1 CCC[NH+]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C(C)C)C1 C01[X(C22H31N4O4S2)] 183 C01 550 CCC[NH+]1CCc2c(C1)sc(c2C(=O)N)NC(=O)c1ccc(cc1)S(=O)(=O)N(C(C)C)C CCC[NH]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N(C(C)C)C CCC[NH]1CCC2=C(C1)S[C](NC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N(C)C(C)C)[C]2C(N)=O InChIKey=JJZGEZQGXCMHKL-UHFFFAOYSA-N InChI=1S/C22H31N4O4S2/c1-5-11-26-12-10-17-18(13-26)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)25(4)14(2)3/h6-9,14,26H,5,10-13H2,1-4H3,(H2,23,27)(H,24,28) InChI=1/C22H31N4O4S2/c1-5-11-26-12-10-17-18(13-26)31-22(19(17)20(23)27)24-21(28)15-6-8-16(9-7-15)32(29,30)25(4)14(2)3/h6-9,14,26H,5,10-13H2,1-4H3,(H2,23,27)(H,24,28)/f/h24H,23H2 3532.2020155039 -2163.1742131 1-A 32295.8198 127 423 550 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 11.9409 14.0759 22.5604 33.9777 36.9207 40.7761 48.9070 63.2293 67.7815 72.1625 80.7316 90.7054 116.0734 122.4842 127.1429 153.2273 162.2157 187.0106 190.2421 196.6011 216.7355 230.6929 242.9714 248.7619 256.1098 264.4713 271.2984 273.6752 284.9813 299.9266 307.7994 339.2152 342.7751 347.4834 363.8972 376.8971 406.6532 414.9305 422.4649 444.8692 450.5994 452.7010 480.9333 495.4992 510.8651 519.1056 533.8117 557.9225 574.4599 580.5350 615.5989 622.1894 649.1659 660.1197 678.3631 689.7554 698.9936 717.7363 740.1219 745.9232 781.1140 795.3158 808.3516 821.5477 850.5840 855.5845 877.4179 903.3589 916.0459 932.9920 958.7973 966.0345 969.5094 974.6505 1004.1416 1019.3458 1031.6978 1032.8554 1039.8342 1069.7378 1070.6065 1083.5363 1107.0112 1110.2246 1115.7236 1119.2518 1121.7113 1155.5044 1159.8258 1189.3603 1201.4712 1207.5220 1210.1578 1223.4912 1241.4219 1242.6843 1254.7949 1265.1994 1271.9813 1283.8102 1297.5362 1308.9493 1310.6299 1317.9147 1326.9623 1360.1342 1366.9697 1373.8810 1389.6153 1396.7646 1420.4662 1447.3756 1454.1315 1460.3683 1465.0640 1467.3723 1499.3474 1522.0642 1526.6574 1532.1767 1546.7232 1553.0176 1561.5230 1569.5521 1571.9241 1579.0679 1581.2531 1589.1261 1595.1974 1611.0438 1614.1180 1627.4261 1628.5603 1634.0015 1635.9292 1639.1993 1640.9319 1642.5685 1646.6616 1652.9558 1655.0910 1656.1456 1661.8415 1663.1699 1677.8318 1730.4838 1766.3761 1797.6337 1805.3972 1812.7791 1969.1443 1975.8155 3208.5056 3210.9729 3217.1445 3218.3459 3218.3771 3243.0450 3249.4248 3256.9497 3268.9503 3272.9044 3277.1374 3283.8194 3286.2209 3286.7312 3288.2730 3303.1184 3304.6390 3310.5006 3323.2563 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0.03342 0.03171 17.18 20.25 32.46 48.89 53.12 58.67 70.37 90.97 97.52 103.83 116.15 130.50 167.00 176.23 182.93 220.46 233.39 269.07 273.72 282.87 311.83 331.92 349.58 357.91 368.48 380.52 390.34 393.76 410.02 431.53 442.85 488.06 493.18 499.95 523.57 542.27 585.08 596.99 607.83 640.07 648.31 651.34 691.96 712.91 735.02 746.88 768.04 802.73 826.52 835.26 885.71 895.19 934.01 949.77 976.01 992.40 1005.70 1032.66 1064.87 1073.22 1123.85 1144.28 1163.04 1182.02 1223.80 1231.00 1262.41 1299.73 1317.99 1342.37 1379.50 1389.91 1394.91 1402.30 1444.74 1466.61 1484.38 1486.05 1496.09 1539.11 1540.36 1558.97 1592.74 1597.37 1605.28 1610.35 1613.89 1662.51 1668.73 1711.22 1728.65 1737.35 1741.15 1760.33 1786.13 1787.95 1805.37 1820.34 1830.10 1847.12 1866.87 1883.29 1885.70 1896.19 1909.20 1956.93 1966.76 1976.71 1999.35 2009.63 2043.73 2082.45 2092.17 2101.14 2107.90 2111.22 2157.23 2189.91 2196.52 2204.46 2225.39 2234.45 2246.68 2258.24 2261.65 2271.93 2275.07 2286.40 2295.13 2317.93 2322.36 2341.50 2343.14 2350.96 2353.74 2358.44 2360.93 2363.29 2369.18 2378.23 2381.31 2382.82 2391.02 2392.93 2414.03 2489.78 2541.42 2586.39 2597.56 2608.18 2833.16 2842.76 4616.32 4619.87 4628.75 4630.48 4630.53 4666.02 4675.20 4686.02 4703.29 4708.98 4715.07 4724.68 4728.14 4728.87 4731.09 4752.45 4754.64 4763.07 4781.42 4787.69 4801.89 4809.58 4828.40 4857.38 4899.08 4920.73 4927.09 5304.27 5430.19 5543.76 5586.19 0.565362 0.596407 0.597351 0.498968 -2162.608851 -2162.577806 -2162.576862 -2162.675245 3.299782D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE CCC[NH+]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccc(cc3)S(=O)(=O)N(C)C(C)C)C1 C10100313 RHF 6-31G(d) (6D,10F) C1 479.178674 |X|Y|Z| 46.402549 24.109146 171.932872 57.724590 17 6 7 16 14 2 1 |36.858105| |12.446282|36.858105| |7.576168|12.487857|36.858105| |4.921744|7.540845|12.646688|53.358707| |4.737297|7.393376|9.291023|25.690371|0.500000| |4.165114|5.937448|7.569085|17.207885|0.258464|36.858105| |3.222887|4.288251|4.952616|10.383684|0.204443|12.511070|36.858105| |2.867400|3.658468|4.428791|9.210857|0.183105|7.643230|12.638696|36.858105| |3.043832|3.847895|5.018943|10.610837|0.199235|6.861937|7.662160|14.213323|36.858105| |2.463920|2.928085|3.600261|6.368616|0.126650|4.228414|4.730898|7.388977|10.962228|388.023441| |2.201196|2.618997|3.056067|5.392132|0.110360|3.986047|5.046946|8.182320|7.732622|77.936729|36.858105| |2.363363|2.883908|3.326320|6.123535|0.126223|4.911802|7.240246|13.182206|8.227007|52.348968|13.939092|36.858105| |2.131538|2.560855|2.822487|4.924986|0.102562|4.152865|6.110712|7.430773|5.131484|33.509804|7.476213|12.796002|36.858105| |2.161145|2.596818|2.820475|4.847753|0.099320|4.360976|6.509209|6.496677|4.511345|27.708092|5.341912|8.110466|15.916262|73.516695| |1.884426|2.216107|2.398921|4.026830|0.085084|3.233931|4.320887|5.099230|4.030663|29.061775|6.401838|7.820765|13.854367|15.053744|53.358707| |1.901001|2.204315|2.506898|4.193433|0.086161|3.111271|3.781967|5.210503|4.993864|49.690015|13.835268|7.797541|6.234018|8.147209|8.935975|53.358707| |1.768321|2.011410|2.283065|3.693857|0.075680|2.660786|3.063479|4.002697|4.140658|43.612103|7.793223|5.126467|4.298618|6.124271|6.228933|18.830970|36.858105| |1.837524|2.079796|2.389933|3.832006|0.078247|2.669344|2.974294|3.888417|4.318799|49.904194|6.835731|4.588769|3.695028|5.427339|5.104092|11.576446|15.934687|73.516695| |1.555620|1.744137|1.940971|3.062747|0.062834|2.237964|2.549744|3.137839|3.150631|29.480019|5.077730|3.908627|3.627079|5.362568|5.561754|10.642536|12.749759|14.301207|36.858105| |1.456374|1.613802|1.781347|2.757363|0.056843|1.982764|2.208093|2.650335|2.715931|24.941991|3.915302|3.141191|2.920923|4.440857|4.418257|7.116430|7.735705|11.963596|13.672705|36.858105| |1.319594|1.449557|1.581687|2.416075|0.049782|1.752493|1.938646|2.261684|2.286063|19.976000|3.123907|2.638523|2.541621|3.957992|3.875764|5.404350|5.091025|8.066480|7.934198|13.817942|36.858105| |1.271109|1.396536|1.516942|2.317610|0.047592|1.709683|1.904075|2.193531|2.170680|18.425525|2.971846|2.581368|2.570863|4.047107|3.980429|5.144184|4.481504|6.802790|6.907292|7.972597|13.716783|36.858105| |1.333479|1.475857|1.609057|2.484973|0.050828|1.861205|2.104646|2.439266|2.367773|19.985223|3.379849|2.947556|3.000586|4.690757|4.729375|6.062988|5.019258|7.132792|7.925111|6.851775|7.894969|13.789398|36.858105| |1.476272|1.651872|1.822392|2.864355|0.058491|2.146790|2.466770|2.954529|2.860328|25.004034|4.470813|3.714433|3.697494|5.571280|5.853300|8.908774|7.523546|9.441009|13.732474|7.909406|6.857297|7.974851|13.733366|36.858105| |1.137173|1.237571|1.329509|2.002776|0.041147|1.481068|1.630687|1.831353|1.806922|14.832373|2.336291|2.102034|2.126374|3.435105|3.256458|3.825268|3.158930|5.031046|4.197684|4.729990|6.941319|10.691837|6.956304|4.728196|388.023441| |1.112041|1.210667|1.296362|1.952907|0.040019|1.461918|1.615688|1.795061|1.747204|14.066379|2.247438|2.064180|2.134889|3.493170|3.281625|3.644581|2.889225|4.545855|3.715206|3.834811|4.937459|7.383869|6.646164|4.481427|94.576194|73.516695| |1.110419|1.206445|1.287384|1.933125|0.040005|1.419784|1.560179|1.743186|1.723085|14.063861|2.195153|1.986608|2.007295|3.240221|3.086887|3.540522|2.907807|4.714296|3.722297|4.345063|6.185446|7.340922|5.150227|3.935528|94.751423|13.668802|73.516695| |1.095182|1.183018|1.275070|1.902637|0.038852|1.399074|1.518066|1.700609|1.702496|14.004919|2.136605|1.915563|1.903410|3.102708|2.835119|3.423673|2.869592|4.742164|3.661784|4.226707|5.898995|7.105795|5.126715|3.906585|82.645871|13.364437|13.636777|53.358707| |1.093146|1.178912|1.275655|1.899964|0.038505|1.406299|1.520253|1.698652|1.699568|13.905751|2.116296|1.905720|1.894803|3.116378|2.784250|3.366480|2.787784|4.605355|3.484136|3.782860|4.787688|5.832867|4.913864|3.834302|51.926022|11.732865|8.925057|17.714684|36.858105| |1.023569|1.098777|1.177158|1.741392|0.035643|1.274224|1.371276|1.521247|1.528878|12.434477|1.865295|1.689332|1.675894|2.752025|2.478398|2.920892|2.419272|4.091408|2.946972|3.414826|4.474569|4.808487|3.722828|3.039686|50.573247|9.512013|11.947662|17.415446|7.529454|36.858105| |1.015495|1.084788|1.165548|1.713537|0.034971|1.244979|1.326830|1.473136|1.498198|12.234621|1.794073|1.616795|1.581188|2.600969|2.303654|2.773891|2.321430|4.028946|2.752379|3.225189|4.016803|3.974962|3.185512|2.741842|34.536348|6.899526|8.270333|10.501840|6.144026|12.471326|36.858105| |0.957624|1.024661|1.091992|1.608212|0.032883|1.183979|1.271387|1.394234|1.391742|11.125575|1.673163|1.539654|1.544656|2.565423|2.278133|2.585478|2.087588|3.519526|2.482832|2.751791|3.412374|3.791949|3.176943|2.620572|39.304951|8.912923|9.331758|10.319094|6.224616|12.459534|7.506563|36.858105| |3.836260|4.989007|7.660572|17.294316|0.260219|7.733210|6.354130|7.549326|12.721175|47.973079|4.841976|5.064784|3.756725|6.267561|4.212477|4.933048|3.227818|6.144773|2.581540|2.308816|1.984117|1.880450|2.014907|2.360429|11.376042|2.749137|2.729050|2.079202|1.527919|1.389424|1.374093|1.271832|36.858105| |17.563012|8.762112|6.850930|6.175448|0.115723|4.056196|3.098941|2.750036|2.908480|16.830403|2.121579|2.276059|2.063497|3.752541|2.475766|2.505207|1.714149|3.159284|1.514102|1.414760|1.285656|1.243300|1.307277|1.444719|7.925866|1.943567|1.926908|1.466008|1.080463|1.005953|0.999152|0.943277|3.644426|0.500000| |17.563684|8.757487|6.864821|6.218256|0.123435|3.703127|2.954191|2.731829|2.977111|17.566248|2.163654|2.277357|2.033519|3.614677|2.471207|2.555981|1.767977|3.301318|1.553393|1.464955|1.325286|1.268713|1.322945|1.462942|8.069805|1.963222|1.974157|1.493196|1.092926|1.027832|1.023885|0.959222|3.794968|0.301019|0.500000| |17.598115|8.833247|5.514615|5.550446|0.113337|3.622675|2.928103|2.589607|2.688154|15.768727|2.022779|2.178125|2.001083|3.623736|2.432166|2.404988|1.645119|3.020301|1.460992|1.372818|1.251415|1.208618|1.265590|1.392704|7.734758|1.894458|1.894711|1.423380|1.041697|0.980495|0.971068|0.920103|3.241735|0.302205|0.302152|0.500000| |8.869151|17.571727|8.808610|9.270596|0.184472|6.478319|4.609465|3.684415|3.677102|19.783596|2.577874|2.909564|2.649028|4.890220|3.091769|2.961552|1.962799|3.557273|1.713812|1.576134|1.422388|1.381370|1.468622|1.641259|8.727913|2.147711|2.123170|1.591091|1.167347|1.084075|1.065751|1.014718|4.486722|0.210999|0.173047|0.214479|0.500000| |8.850921|17.520588|8.875476|9.452327|0.222259|5.289543|4.178694|3.647990|3.826624|21.040328|2.657889|2.916466|2.589614|4.602145|3.085745|3.049713|2.046750|3.767321|1.772865|1.647564|1.477518|1.417383|1.492033|1.669513|8.926207|2.175591|2.187890|1.626947|1.183864|1.112154|1.096462|1.035143|4.789545|0.172840|0.210994|0.213617|0.302762|0.500000| |6.950270|8.850780|17.617518|12.406121|0.213514|5.611389|4.156256|4.018699|4.812069|26.037426|2.982698|3.124333|2.622014|4.563628|3.093745|3.363128|2.296457|4.354766|1.946455|1.805240|1.597749|1.518568|1.597083|1.805915|9.457843|2.290106|2.295561|1.745058|1.279524|1.187055|1.181673|1.097270|7.582790|0.170462|0.206807|0.141777|0.173269|0.212392|0.500000| |6.809857|8.755064|17.613885|12.398664|0.182369|7.292497|4.658012|4.137314|4.612662|24.088852|2.905852|3.156421|2.712403|4.894566|3.127368|3.278698|2.199397|4.075573|1.883641|1.724223|1.538116|1.483599|1.578973|1.783735|9.272793|2.269838|2.232327|1.709902|1.265493|1.158535|1.148733|1.077818|6.706869|0.201427|0.167594|0.139745|0.209821|0.172953|0.301908|0.500000| |3.890025|5.095639|6.818419|12.459086|0.182500|17.617548|8.789779|6.671576|6.393323|29.486354|3.842290|4.567568|3.873848|7.290861|4.137434|4.142116|2.630593|4.705151|2.220993|1.963337|1.738926|1.702239|1.858359|2.142184|10.491962|2.595444|2.496308|1.910505|1.422589|1.275697|1.250391|1.186748|7.333056|0.110332|0.097230|0.093101|0.150845|0.122015|0.146559|0.213878|0.500000| |4.617131|6.792114|7.248814|12.312986|0.216474|17.668227|8.808929|5.561215|4.999268|24.426750|3.313478|4.014754|3.628034|6.960364|3.965841|3.663462|2.334448|4.146663|2.006990|1.797619|1.608057|1.575589|1.707362|1.941630|9.822284|2.432869|2.364304|1.776373|1.310503|1.195488|1.167132|1.116904|5.634612|0.125086|0.108469|0.113759|0.239420|0.161597|0.144521|0.195607|0.301251|0.500000| |2.885397|3.669027|4.111657|7.606388|0.146183|8.953489|17.639688|8.902541|5.849380|29.150307|4.612615|6.610109|6.451273|14.207527|6.032269|4.932846|2.923640|4.945783|2.489573|2.140735|1.900291|1.893967|2.117209|2.469437|11.594160|2.903594|2.754788|2.062166|1.527836|1.364435|1.314714|1.272245|4.934843|0.078821|0.073178|0.073829|0.112048|0.097583|0.097121|0.113003|0.219205|0.206843|0.500000| |3.195818|4.287179|4.564237|8.973975|0.203399|8.828239|17.528083|8.883233|6.080130|29.579771|4.535007|6.339309|5.873768|11.053948|5.936271|4.803730|2.883765|4.956312|2.437306|2.133940|1.885758|1.851355|2.033445|2.358978|11.352704|2.811218|2.741207|2.009990|1.467126|1.340621|1.292711|1.245205|5.264661|0.083433|0.081065|0.082595|0.129963|0.121715|0.107736|0.114747|0.173380|0.219333|0.305543|0.500000| |1.878849|2.207601|2.380736|3.987287|0.085843|3.089036|4.032393|4.859135|4.011033|30.009248|6.530676|7.211441|9.355582|11.095910|25.953613|9.415112|4.918545|7.161815|4.343633|3.496592|3.023644|3.036648|3.522438|4.359117|17.509382|4.329182|4.219746|2.898006|2.057014|1.869110|1.737388|1.704024|3.088645|0.049959|0.050656|0.049568|0.062170|0.063578|0.063401|0.062526|0.079673|0.077459|0.109682|0.115853|0.500000| |1.781372|2.077091|2.210192|3.634068|0.076734|2.952201|3.857504|4.228929|3.402536|23.997775|4.806169|5.750786|9.562676|14.089484|25.921742|6.766588|3.777040|5.626532|3.551822|2.908243|2.633630|2.758751|3.272367|3.860314|16.500751|4.233003|3.923500|2.733304|1.974382|1.764681|1.629136|1.640581|2.726833|0.047896|0.047477|0.047312|0.059689|0.058932|0.057934|0.059120|0.077309|0.075713|0.113102|0.110295|0.316680|0.500000| |1.803011|2.084724|2.330232|3.862403|0.079640|2.946650|3.644043|4.752113|4.281230|37.508283|9.435326|7.277706|7.057302|8.998728|11.664398|26.021696|9.265100|10.859859|7.430353|4.924683|3.952023|3.962399|4.927084|7.411916|20.980442|5.112433|4.818563|3.501675|2.531856|2.178324|2.033779|1.945210|3.209101|0.048611|0.049138|0.046911|0.057855|0.058809|0.063093|0.062502|0.079891|0.071963|0.100103|0.095964|0.238704|0.173755|0.500000| |1.495951|1.653971|1.830959|2.822076|0.058371|1.992905|2.193154|2.641586|2.774534|26.008006|3.844568|3.056934|2.767325|4.218548|4.091051|6.611784|7.248427|13.326016|8.922451|17.758585|8.924662|5.656077|4.944302|5.643629|27.767582|5.705455|6.691283|4.986837|3.290383|3.119979|3.058385|2.527220|2.385787|0.040220|0.042079|0.039093|0.044508|0.047096|0.052070|0.048960|0.054646|0.050125|0.058293|0.058976|0.090868|0.074515|0.121343|0.500000| |1.259104|1.373607|1.491264|2.254507|0.046544|1.623815|1.776261|2.048306|2.086369|17.997999|2.729042|2.339978|2.248827|3.543328|3.388163|4.526960|4.145676|6.959903|5.641173|8.930338|17.753328|8.903311|5.633276|4.946747|47.173031|8.047452|11.862662|8.465230|4.683377|5.081330|4.665231|3.675412|1.842415|0.034048|0.035256|0.033250|0.037335|0.038966|0.042044|0.040242|0.044709|0.041626|0.048202|0.048214|0.073562|0.064552|0.091019|0.214420|0.500000| 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