Version2.0 2020-07-31T23:30:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccs3)N4CCc5ccccc5C4 C19372861 RHF 6-31G(d) (6D,7F) c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccs3)N4CCc5ccccc5C4 C01[X(C22H21N5S1)] 141 C1 466 c1ccc(cc1)Cn1nnnc1[C@H](N1CCc2c(C1)cccc2)c1cccs1 c1ccc(cc1)Cn1nnnc1[C@H](N1CCc2c(C1)cccc2)c1cccs1 C1Cc2ccccc2CN1[C@H](c3sccc3)c4nnnn4Cc5ccccc5 InChIKey=HTRNONFEQGZFHW-OAQYLSRUSA-N InChI=1S/C22H21N5S/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26/h1-11,14,21H,12-13,15-16H2/t21-/m1/s1 InChI=1/C22H21N5S/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26/h1-11,14,21H,12-13,15-16H2/t21-/m1/s1 c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccs3)N4CCc5ccccc5C4 C01[X(C22H21N5S1)] 141 C01 466 c1ccc(cc1)Cn1nnnc1[C@H](N1CCc2c(C1)cccc2)c1cccs1 [CH]1[CH][CH][C]([CH][CH]1)C[N]1[N][N][N][C]1[C@H](N1CC[C]2[C]([CH][CH][CH][CH]2)C1)[C]1=[CH][CH]=[CH][S]1 [CH]1[CH][CH][C]([CH][CH]1)CN2[N][N][N][C]2[C@H](N3CC[C]4[CH][CH][CH][CH][C]4C3)c5sccc5 InChIKey=HTRNONFEQGZFHW-OAQYLSRUSA-N InChI=1S/C22H21N5S/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26/h1-11,14,21H,12-13,15-16H2/t21-/m1/s1 InChI=1/C22H21N5S/c1-2-7-17(8-3-1)15-27-22(23-24-25-27)21(20-11-6-14-28-20)26-13-12-18-9-4-5-10-19(18)16-26/h1-11,14,21H,12-13,15-16H2/t21-/m1/s1 2713.0730976881 -1515.0082673 1-A 11073.0638 102 364 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97261 -15.66888 -15.64242 -15.62634 -15.57958 -15.56562 -11.31962 -11.30662 -11.30347 -11.27702 -11.26634 -11.26215 -11.25231 -11.25190 -11.25016 -11.24937 -11.24862 -11.24854 -11.24732 -11.24669 -11.24257 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11593 0.12100 0.12517 0.14623 0.15474 0.16276 0.18729 0.20393 0.20742 0.22898 0.23503 0.24395 0.25068 0.25672 0.26012 0.26781 0.27428 0.28891 0.29196 0.30070 0.30515 0.30925 0.31087 0.31517 0.31797 0.32614 0.32860 0.33323 0.34225 0.34400 0.35237 0.35598 0.36157 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2.67769 2.68443 2.69257 2.71392 2.72045 2.73953 2.75768 2.79216 2.80302 2.80933 2.82773 2.84713 2.86995 2.88781 2.90385 2.91979 2.92087 2.95898 2.97065 2.97783 2.99181 3.00234 3.01522 3.04179 3.04207 3.05339 3.05641 3.07128 3.07723 3.08625 3.09815 3.11664 3.12888 3.15034 3.16045 3.16722 3.18304 3.21450 3.21507 3.23418 3.25225 3.25995 3.31180 3.33462 3.35483 3.42847 3.44969 3.45706 3.51675 3.53906 3.63477 3.80993 3.84555 4.00781 4.21162 4.36842 4.46495 4.51622 4.53464 4.53640 4.54005 4.55969 4.56767 4.57475 4.58572 4.59192 4.66332 4.70154 4.72440 4.74725 4.75693 4.78167 4.79910 4.84900 4.87820 4.90007 4.94987 4.96812 5.11111 5.12975 5.20916 11.71468 -2.1113 -1.1969 -6.8690 7.2851 |XX|YY|ZZ|XY|XZ|YZ| -162.5183 -151.9572 -184.6287 -2.8623 9.0746 -7.8494 |XX|YY|ZZ|XY|XZ|YZ| 3.8498 14.4108 -18.2606 -2.8623 9.0746 -7.8494 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 36.8030 21.4124 -81.7132 -18.1929 10.2055 -32.6509 -1.4677 -14.5427 -6.0464 -11.7481 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87.43 94.04 99.22 134.59 188.50 222.20 248.92 299.64 328.20 366.97 393.21 399.30 423.69 438.75 494.93 546.78 577.15 594.77 654.95 679.03 699.11 714.87 742.78 787.90 803.21 841.52 915.26 918.99 935.47 976.27 980.56 1055.68 1060.50 1107.29 1134.17 1146.60 1161.15 1169.18 1173.61 1176.59 1213.30 1225.22 1245.53 1277.02 1304.40 1325.41 1348.19 1383.01 1385.28 1414.59 1416.64 1469.63 1486.14 1507.19 1531.73 1539.33 1568.11 1577.30 1592.47 1603.37 1614.35 1623.90 1627.03 1629.63 1632.89 1640.07 1705.38 1712.21 1728.11 1733.24 1745.75 1756.47 1786.39 1810.31 1839.48 1845.08 1862.36 1877.35 1884.99 1894.04 1905.75 1926.27 1931.43 1947.39 1960.86 1973.74 2010.02 2040.89 2076.19 2099.80 2120.52 2136.14 2166.33 2189.55 2203.37 2205.09 2210.89 2274.90 2283.37 2335.26 2337.37 2342.88 2350.45 2354.15 2370.86 2385.92 2401.47 2405.52 2406.84 2493.44 2532.53 2571.80 2572.55 2608.05 2611.16 4455.08 4484.33 4534.98 4613.93 4664.31 4706.40 4769.29 4774.15 4776.32 4810.37 4816.97 4819.32 4838.78 4842.75 4852.75 4862.17 4866.91 4867.36 4881.48 4897.28 4950.44 0.426207 0.447534 0.448479 0.371226 -1514.582061 -1514.560733 -1514.559789 -1514.637042 2.591078D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1ccc(cc1)Cn2c(nnn2)[C@@H](c3cccs3)N4CCc5ccccc5C4 C19372861 RHF 6-31G(d) (6D,10F) C1 387.151768 |X|Y|Z| 64.123966 74.113706 38.318462 56.681629 28 6 7 16 22 5 1 |36.858105| |13.726265|36.858105| |7.927942|13.774274|36.858105| |6.840862|7.916561|13.692482|36.858105| |7.940392|6.891638|7.953468|13.736432|36.858105| |13.775171|7.950566|6.876262|7.904625|13.728951|36.858105| |4.430089|5.013196|7.533897|12.567559|7.574356|5.017524|36.858105| |3.748553|4.407798|6.376852|7.658834|5.221668|3.961468|13.099853|53.358707| |3.397287|3.877688|5.098155|5.757906|4.461445|3.569581|7.461846|19.407679|36.858105| |2.906534|3.357849|4.230601|4.374624|3.494983|2.949765|5.348250|12.188087|14.711403|53.358707| |2.865589|3.395367|4.376823|4.375198|3.386456|2.863511|5.515461|12.471453|9.055812|19.425003|53.358707| |3.253309|3.915422|5.412456|5.598282|4.046195|3.290695|7.891153|19.495412|8.862084|12.151218|20.715643|53.358707| |3.403222|3.641811|4.443482|5.240185|4.597304|3.719347|5.985708|10.265039|12.579240|10.291057|7.229283|7.174956|36.858105| |4.066174|4.223077|5.152331|6.543670|6.007862|4.647884|6.794475|9.800191|9.021312|7.822310|6.207911|6.631604|17.446400|0.500000| |2.840658|2.945251|3.494010|4.201886|3.913315|3.179589|5.087994|7.947944|7.764691|7.895025|6.063066|6.046672|12.572170|0.251808|36.858105| |2.790421|2.793030|3.244476|4.032559|4.023221|3.241061|4.795726|6.548625|5.433631|5.778130|4.876702|5.100243|7.446666|0.201726|14.122457|36.858105| |2.319457|2.321580|2.645015|3.162579|3.155604|2.641808|3.736015|5.152625|4.155515|4.840398|4.224712|4.328322|5.025465|0.131278|8.190518|13.272416|36.858105| 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|2.522175|2.626139|2.742799|2.745154|2.628164|2.522596|2.682505|4.121485|3.731202|4.980559|4.036471|3.709940|4.460184|0.113977|3.721182|3.134349|2.720270|2.781013|24.363777|9.140952|7.599868|12.614464|36.858105| |2.217795|2.293106|2.345030|2.316747|2.239993|2.192888|2.253153|3.400275|2.955780|4.029105|3.404977|3.142101|3.364526|0.087947|2.944549|2.572593|2.305552|2.365542|19.974281|6.140868|5.020522|7.533165|13.682644|36.858105| |2.176412|2.274117|2.288978|2.204010|2.115671|2.102454|2.117536|3.186304|2.704383|3.745744|3.253565|3.003404|2.942547|0.077992|2.551762|2.250437|2.024337|2.070087|17.310542|5.112101|3.888553|5.011276|7.892773|13.801077|36.858105| |2.409671|2.576099|2.578971|2.415591|2.278137|2.274526|2.289808|3.477330|2.934455|4.099864|3.590655|3.305104|3.093324|0.082455|2.592176|2.266008|2.010663|2.045375|17.275875|5.312806|3.770531|4.436126|6.842225|7.960783|13.721991|36.858105| |2.814482|3.077411|3.138061|2.911488|2.687870|2.647138|2.742427|4.257401|3.685650|5.114128|4.355072|3.984554|3.875790|0.102606|3.072570|2.619303|2.266025|2.294419|19.869680|6.917492|4.562999|5.035832|7.937295|6.920081|7.960025|13.802123|36.858105| |2.906095|3.124834|3.288097|3.189611|2.959944|2.836186|3.060820|4.817074|4.417000|5.919588|4.741544|4.329100|5.043586|0.129400|3.849314|3.176231|2.687076|2.721855|24.267518|10.460725|6.814822|7.608621|13.735512|7.942770|6.845177|7.896254|13.683210|36.858105| |3.434443|3.786953|4.222780|4.181712|3.723984|3.410195|4.041626|6.651417|6.616520|8.145185|6.089586|5.618581|7.873676|0.195335|5.043990|3.941339|3.158808|3.150060|29.078424|17.772877|7.971286|6.510700|7.516310|5.008230|4.432450|5.030904|7.604135|12.570546|36.858105| |17.720166|8.902713|5.642100|4.935515|5.644662|8.918006|3.544079|4.231441|2.888676|3.454196|3.402698|3.774416|2.923433|0.094600|2.489861|2.456678|2.083024|1.914445|14.588360|3.739805|2.601273|2.278263|2.370336|2.126336|2.110849|2.332257|2.665440|2.696731|3.060106|0.500000| |8.906115|17.719473|8.938618|5.639373|4.961841|5.651137|4.089437|5.200024|3.447800|4.249096|4.352092|4.870319|3.200237|0.099177|2.616873|2.459308|2.085387|1.971743|15.609441|4.099428|2.664207|2.357491|2.528249|2.247363|2.275964|2.619652|3.098207|3.026137|3.532352|0.214662|0.500000| |5.643289|8.931378|17.715148|8.900419|5.650877|4.953543|6.982908|9.414484|5.384693|6.452068|7.110603|8.970161|4.310410|0.129697|3.391591|3.063624|2.544321|2.429829|19.899662|5.081236|3.048793|2.606590|2.720109|2.335343|2.301772|2.623933|3.208891|3.301991|4.224875|0.124153|0.215908|0.500000| |5.650980|4.959810|5.647066|8.910410|17.693384|8.924841|7.032040|6.605241|4.245996|4.516497|4.325835|5.106161|4.568890|0.165586|4.174576|4.591495|3.561846|2.995761|21.765718|4.908641|3.385555|2.682033|2.530180|2.159820|2.013630|2.129351|2.479081|2.771139|3.439099|0.124226|0.107643|0.124082|0.500000| |8.916161|5.647643|4.953793|5.635048|8.916867|17.718400|4.096296|4.532067|3.081885|3.524698|3.399450|3.830946|3.297748|0.112541|2.927009|3.064771|2.543674|2.238563|16.450150|4.002313|2.876317|2.410170|2.371093|2.087740|1.994651|2.125366|2.424785|2.599197|3.029861|0.214720|0.124125|0.107535|0.215797|0.500000| |3.977272|4.183508|5.583753|8.855879|7.292851|4.767547|17.624875|12.533982|6.742297|6.549937|6.373864|8.206073|6.249628|0.202003|5.935049|6.090634|4.542359|3.911364|29.706390|5.807571|3.638366|2.848725|2.651399|2.223660|2.058404|2.184081|2.582384|2.936930|3.818401|0.090533|0.096208|0.140756|0.224087|0.113509|0.500000| |3.987509|4.546236|6.529558|8.854607|6.063233|4.375617|17.628010|12.805055|5.745460|6.335956|7.128871|10.694368|4.574784|0.136605|4.145364|3.998681|3.325176|3.068649|23.792745|4.745692|2.931685|2.428166|2.354054|2.018846|1.918823|2.073706|2.440265|2.658702|3.364856|0.090750|0.106589|0.180319|0.159146|0.101638|0.303228|0.500000| |3.111042|3.024909|3.477673|4.487453|4.782522|3.765873|5.081391|6.344451|4.951430|5.186163|4.509862|4.866599|6.669338|0.213310|8.916881|17.722206|8.590026|5.742284|37.711782|6.610450|4.899298|3.562678|3.004231|2.484762|2.194259|2.222414|2.568051|3.076953|3.816728|0.075469|0.072664|0.088282|0.161299|0.100104|0.186591|0.115634|0.500000| |2.190583|2.161265|2.423922|2.887817|2.957177|2.511928|3.332831|4.429794|3.437911|4.070666|3.662258|3.797185|4.019117|0.109641|5.711360|8.579976|17.748986|8.904393|37.664271|4.599328|3.486040|2.876322|2.410877|2.084987|1.846792|1.829063|2.035384|2.371578|2.728988|0.055117|0.054043|0.064334|0.094153|0.068374|0.112165|0.084358|0.201449|0.500000| |1.894883|1.932963|2.179866|2.475360|2.395813|2.077254|2.897599|4.228005|3.458414|4.449260|3.932975|3.831564|3.825112|0.094664|5.416559|5.696799|8.776140|17.783353|55.435631|4.667569|3.405611|2.997744|2.502739|2.179264|1.920888|1.886122|2.082649|2.427273|2.729380|0.048033|0.049474|0.060058|0.071850|0.055434|0.090843|0.074729|0.122661|0.203559|0.500000| |3.193867|3.153141|3.348698|3.653773|3.719443|3.451973|3.505913|5.062858|4.556426|5.228834|4.225562|4.158799|6.791142|0.199440|5.535060|4.867006|3.789460|3.543599|29.544514|12.269163|17.398485|8.821178|6.703374|4.722338|3.780496|3.711769|4.469633|6.337527|7.321791|0.080749|0.079215|0.086628|0.103008|0.091001|0.101462|0.081280|0.137387|0.091939|0.083803|0.500000| |2.653021|2.666492|2.932019|3.280341|3.255524|2.899439|3.424982|5.097704|4.758064|5.566566|4.382913|4.222990|7.408075|0.182257|7.806240|6.443204|5.113196|4.966020|43.049550|12.431681|17.655417|8.921849|5.555633|4.115386|3.268116|3.134081|3.644660|4.963403|5.729523|0.066895|0.067372|0.077958|0.093727|0.076688|0.102845|0.080497|0.159204|0.116817|0.112884|0.302208|0.500000| |2.306113|2.310131|2.412896|2.529064|2.524255|2.405081|2.510305|3.707762|3.280756|4.198349|3.462839|3.274920|4.186828|0.109620|3.931168|3.496764|3.108010|3.133964|25.855713|7.695942|8.885292|17.535890|8.887653|7.014391|4.691483|3.980130|4.247747|5.740373|4.948934|0.060385|0.060530|0.064932|0.070199|0.064655|0.071879|0.061281|0.092813|0.077130|0.078350|0.217355|0.211877|0.500000| |2.220149|2.292527|2.469354|2.584045|2.481986|2.300511|2.668446|4.133893|3.834372|5.139902|4.068382|3.702755|4.799338|0.114540|4.564541|3.746798|3.376856|3.627565|32.996431|9.491473|8.935270|17.537243|8.915643|6.454045|4.521014|3.996600|4.422215|6.173019|5.528349|0.057335|0.060263|0.068177|0.068799|0.060633|0.075886|0.065297|0.094079|0.081030|0.090495|0.174150|0.221249|0.302557|0.500000| |2.021248|2.064685|2.110223|2.111273|2.065449|2.021224|2.070327|3.088437|2.656162|3.607403|3.079190|2.858676|3.040707|0.079720|2.770277|2.465868|2.254193|2.321388|19.176881|5.358619|4.577575|6.997702|8.919159|17.690415|8.940881|5.654357|4.974266|5.651351|4.081409|0.054067|0.056003|0.058122|0.056022|0.054068|0.057428|0.051858|0.065972|0.057078|0.060047|0.119402|0.109802|0.207457|0.176661|0.500000| |1.966924|2.040944|2.039517|1.965271|1.899674|1.899675|1.891824|2.816175|2.349278|3.262290|2.887018|2.679531|2.529246|0.067478|2.246308|2.013063|1.837814|1.880996|15.440989|4.238374|3.249226|4.086781|5.625695|8.928708|17.712670|8.892687|5.652580|4.937194|3.545287|0.053500|0.057053|0.056964|0.050460|0.050484|0.051244|0.048110|0.054638|0.047018|0.048999|0.088396|0.078430|0.111041|0.105739|0.215606|0.500000| |2.298642|2.468634|2.437818|2.250133|2.120450|2.139320|2.122975|3.195400|2.630980|3.702377|3.336372|3.088283|2.704280|0.072780|2.296015|2.033060|1.819757|1.848400|15.399128|4.445231|3.127925|3.547714|4.935769|5.652573|8.891562|17.713998|8.931979|5.627786|4.107635|0.062527|0.071067|0.069379|0.054834|0.055617|0.055910|0.054085|0.055650|0.046349|0.047689|0.086375|0.074239|0.090554|0.090912|0.124191|0.213990|0.500000| |3.048539|3.451036|3.501614|3.121106|2.816462|2.787544|2.895264|4.515873|3.808023|5.331304|4.678377|4.299375|3.795708|0.101886|2.967186|2.539721|2.189077|2.205118|19.012851|6.346634|3.994350|4.105490|5.647114|4.974113|5.655127|8.945582|17.688258|8.910731|7.101725|0.079910|0.098867|0.101591|0.070791|0.069792|0.074006|0.071961|0.069664|0.054774|0.055596|0.110219|0.091084|0.097879|0.102758|0.107846|0.124225|0.215851|0.500000| |3.373391|3.902989|4.509284|4.277928|3.609968|3.271598|4.242946|7.478313|7.522834|10.353304|7.563375|6.630528|7.093653|0.170118|4.675287|3.638571|2.977314|3.019451|28.239813|12.487510|5.745767|5.013486|5.777185|4.280438|4.017505|4.748541|7.131019|8.992091|17.662619|0.082980|0.103057|0.133124|0.091285|0.079546|0.106928|0.099640|0.096815|0.071609|0.073399|0.145621|0.127847|0.110320|0.128548|0.098475|0.091292|0.112285|0.210914|0.500000| |4.198180|4.587683|4.978378|4.866833|4.415116|4.129058|4.335259|6.667232|6.029852|6.899894|5.562029|5.464056|7.218256|0.214662|4.677128|3.878600|3.053799|2.940114|25.716815|12.296329|6.919955|5.409474|6.051619|4.386633|4.010781|4.593020|6.634649|8.916556|17.381059|0.102311|0.115942|0.131291|0.109590|0.100028|0.112564|0.098486|0.109553|0.074526|0.070762|0.210161|0.144258|0.124150|0.124813|0.101605|0.091195|0.107720|0.184464|0.301970|0.500000| 1513.721795 -8977.818492 3416.066221 -180.051118 -4228.081594 2713.073293 -1515.008301 2.000850 40CD87FFFFFFFFE3 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