Version2.1 2020-12-18T14:42:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4c(c5ccccc5s4)Cl)Cl C38786146 RHF 6-31G(d) (6D,7F) COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4c(c5ccccc5s4)Cl)Cl C01[X(C23H23Cl2N4O2S2)] 162 C1 557 COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1sc2c(c1Cl)cccc2 COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1sc2c(c1Cl)cccc2 COc1c(Cl)ccc2sc(nc12)N3CC[NH+](CCNC(=O)c4sc5ccccc5c4Cl)CC3 InChIKey=DKYDEASYQKPRFJ-UHFFFAOYSA-O InChI=1S/C23H22Cl2N4O2S2/c1-31-20-15(24)6-7-17-19(20)27-23(33-17)29-12-10-28(11-13-29)9-8-26-22(30)21-18(25)14-4-2-3-5-16(14)32-21/h2-7H,8-13H2,1H3,(H,26,30)/p+1 InChI=1/C23H22Cl2N4O2S2/c1-31-20-15(24)6-7-17-19(20)27-23(33-17)29-12-10-28(11-13-29)9-8-26-22(30)21-18(25)14-4-2-3-5-16(14)32-21/h2-7H,8-13H2,1H3,(H,26,30)/p+1/fC23H23Cl2N4O2S2/h26,28H/q+1 COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4c(c5ccccc5s4)Cl)Cl C01[X(C23H23Cl2N4O2S2)] 162 C01 557 COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1sc2c(c1Cl)cccc2 CO[C]1[C]([CH][CH][C]2[C]1N=C(S2)N1CC[NH](CC1)CCNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl)Cl CO[C]1[C](Cl)[CH][CH][C]2SC(=N[C]12)N3CC[NH](CCNC(=O)C4=C(Cl)[C]5[CH][CH][CH][CH][C]5S4)CC3 InChIKey=NKHCYVQZRRJOPP-UHFFFAOYSA-N InChI=1S/C23H23Cl2N4O2S2/c1-31-20-15(24)6-7-17-19(20)27-23(33-17)29-12-10-28(11-13-29)9-8-26-22(30)21-18(25)14-4-2-3-5-16(14)32-21/h2-7,28H,8-13H2,1H3,(H,26,30) InChI=1/C23H23Cl2N4O2S2/c1-31-20-15(24)6-7-17-19(20)27-23(33-17)29-12-10-28(11-13-29)9-8-26-22(30)21-18(25)14-4-2-3-5-16(14)32-21/h2-7,28H,8-13H2,1H3,(H,26,30)/f/h26H 3774.4585826172 -2965.6643129 1-A 36856.8770 135 422 557 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.92031 -104.88555 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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 7426.2439 64711.4965 68533.2643 1.00000 0.00245 -0.00111 -0.00245 0.99999 0.00292 0.00112 -0.00291 1.00000 1 0.01166 0.00134 0.00126 0.24302 0.02789 0.02633 14.13 18.59 21.47 42.66 52.97 72.18 86.00 103.87 108.78 129.78 160.12 173.71 188.38 203.34 205.75 228.13 242.96 292.65 306.38 318.73 342.59 362.32 377.29 385.29 407.91 424.26 445.47 482.97 495.35 535.08 540.07 568.86 576.03 598.78 617.02 645.26 647.36 663.77 678.42 720.25 734.60 752.93 765.48 781.81 796.26 823.20 863.99 899.09 953.16 965.86 992.67 996.58 999.18 1048.68 1112.29 1118.03 1141.89 1164.37 1170.50 1199.52 1234.38 1238.07 1247.42 1272.48 1305.86 1316.71 1363.64 1391.72 1408.20 1410.72 1453.75 1472.29 1506.01 1525.31 1556.81 1570.79 1587.65 1609.91 1620.65 1630.96 1632.06 1648.12 1654.66 1665.49 1687.28 1691.85 1767.52 1779.49 1780.20 1795.72 1811.65 1825.35 1828.82 1855.10 1872.49 1883.99 1913.39 1916.29 1952.73 1956.20 1975.09 1995.14 1999.35 2014.44 2033.24 2062.52 2064.29 2096.61 2127.24 2137.70 2171.56 2176.52 2221.25 2230.08 2264.86 2270.18 2276.67 2297.89 2309.29 2314.53 2320.00 2335.17 2337.58 2352.09 2357.98 2368.07 2369.05 2376.21 2377.86 2381.70 2383.46 2428.79 2483.70 2526.33 2544.21 2552.06 2578.54 2587.17 2766.53 4546.38 4565.07 4641.82 4678.98 4712.45 4728.77 4744.48 4752.66 4759.05 4771.83 4807.69 4808.20 4819.58 4852.59 4859.11 4866.75 4875.58 4882.06 4890.58 4905.50 4909.85 5289.38 5593.59 0.472067 0.500576 0.501520 0.407459 -2965.192246 -2965.163737 -2965.162793 -2965.256854 3.154821D-04 MUNgauss RevisionA2.0 retrievium 18-Dec-2020 DUDE COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4c(c5ccccc5s4)Cl)Cl C38786146 RHF 6-31G(d) (6D,10F) C1 521.063950 |X|Y|Z| 56.162295 33.950928 180.415842 70.068645 28 6 7 16 22 4 2 |36.858105| |13.475239|73.516695| |8.128778|25.188743|36.858105| |5.872471|14.194532|13.771293|36.858105| |4.246747|9.246673|7.851033|13.658150|36.858105| |3.818400|8.118738|6.737265|7.902521|13.829230|36.858105| |4.299811|9.297144|7.890007|6.965967|8.058930|13.749448|36.858105| |5.982437|14.231983|13.633517|8.012376|6.894850|7.848276|13.723852|36.858105| |5.573900|11.840658|7.736383|5.169947|4.594258|5.223395|8.111739|13.724357|53.358707| |4.113356|8.254070|5.415437|4.181292|4.068467|4.979423|7.796307|8.700650|20.484512|36.858105| |3.408151|6.874547|4.872475|4.262321|4.696266|6.714067|10.864303|7.427493|10.023348|10.808859|388.023441| |3.447756|6.602916|3.995210|3.231444|3.139713|3.680428|5.006125|5.414450|11.133269|13.732758|49.353435|53.358707| |2.858004|5.297046|3.219725|2.746777|2.754568|3.251671|4.163750|4.145402|7.279257|7.790807|43.220217|17.925839|36.858105| |2.431045|4.491923|2.650714|2.304978|2.299150|2.636678|3.209473|3.230714|5.452017|5.136068|30.445534|10.668453|12.526792|36.858105| |2.476271|4.494605|2.557671|2.197784|2.136264|2.377206|2.863683|3.021274|5.190652|4.496488|25.041642|9.075802|7.667583|12.706785|53.358707| |2.524346|4.473335|2.531583|2.175644|2.106427|2.329918|2.793316|2.965132|5.070331|4.297243|23.996247|8.252574|7.192772|9.354059|25.679987|0.500000| |2.859313|5.273276|2.931269|2.446917|2.321747|2.552548|3.131057|3.463822|6.263626|5.186909|26.332234|10.682768|6.623984|7.738683|17.155388|0.257852|36.858105| |3.616866|6.689706|3.746212|2.986931|2.788110|3.093859|3.988984|4.652267|9.557541|7.928267|33.374231|17.866326|7.866260|6.627306|10.439466|0.199885|12.566237|36.858105| |2.102220|3.812937|2.152167|1.889737|1.844026|2.024810|2.364344|2.465884|4.043834|3.366796|20.051905|6.069693|4.963382|7.631386|17.223011|0.257819|7.593231|4.962512|36.858105| |2.016391|3.583709|1.984445|1.748093|1.687577|1.820093|2.095740|2.217300|3.589894|2.865178|17.093397|4.895970|3.835817|4.987131|10.271424|0.207657|5.906198|4.213280|12.359098|36.858105| 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|17.595065|16.405709|7.216348|6.135537|4.428940|3.819120|4.062257|5.232538|6.249822|3.595182|22.545695|4.115002|2.593511|2.212695|3.030094|0.063290|2.502196|3.085749|1.911697|1.838013|2.276255|1.703345|3.343553|1.530970|1.478598|1.337824|1.260800|1.163107|1.131406|1.183710|1.289244|9.854947|12.558515|48.766608|0.500000| |17.582671|16.426800|7.158394|5.098489|3.979916|3.798392|4.484960|6.291600|8.821117|4.713890|26.395576|5.388522|3.258446|2.712706|3.782063|0.079868|3.208258|4.220440|2.309320|2.214152|2.686684|2.005399|3.993024|1.764862|1.684214|1.502785|1.399257|1.280767|1.247398|1.316059|1.448363|11.232531|14.277997|34.653750|0.298550|0.500000| |17.654854|16.897522|5.916802|4.641776|3.514315|3.187062|3.536091|4.674222|6.286803|3.556779|20.907513|4.254087|2.612118|2.284672|3.233536|0.067228|2.768060|3.397978|2.047621|1.993607|2.484875|1.889992|3.765157|1.694816|1.640867|1.475003|1.387060|1.271925|1.232469|1.290185|1.413327|10.798776|14.025736|36.819847|0.299740|0.299256|0.500000| |3.604202|7.500476|5.629323|8.935604|17.756917|8.943685|5.693110|4.966863|4.967946|3.327707|27.335033|3.647978|2.409665|2.052600|2.603080|0.052454|2.055467|2.410551|1.675489|1.542705|1.935091|1.437837|2.776432|1.310236|1.284713|1.171908|1.119693|1.036726|1.001964|1.037078|1.121826|8.437663|11.077181|54.445211|0.106975|0.093209|0.085593|0.500000| |3.155234|6.457130|4.883273|5.626428|8.925378|17.745137|8.845524|5.595570|5.759462|4.289214|43.888344|4.542817|3.077107|2.530177|3.059608|0.061093|2.361518|2.786404|1.937512|1.735693|2.148052|1.577117|3.040512|1.420422|1.382756|1.251968|1.187622|1.095160|1.060053|1.102989|1.199619|9.100526|11.909863|31.647203|0.088351|0.087918|0.075173|0.214741|0.500000| |2.898078|5.189607|3.126395|2.678867|2.671859|3.109484|3.904247|3.934134|6.760416|6.596306|37.741487|12.288160|17.448234|8.842443|9.289472|0.208573|5.716559|6.945589|4.573784|3.773617|4.056677|2.761895|5.344986|2.276849|2.070541|1.800642|1.622178|1.470907|1.451146|1.570012|1.762602|14.352814|17.026471|17.587576|0.073718|0.093682|0.073349|0.065251|0.081692|0.500000| |2.681854|5.040666|3.154358|2.764641|2.862349|3.484847|4.420155|4.092434|6.679477|7.222122|51.080131|12.413140|17.638802|9.034081|7.635172|0.145767|4.971622|5.676745|4.142832|3.257195|3.689114|2.567996|4.968669|2.160195|2.009164|1.751628|1.596797|1.445140|1.412482|1.512062|1.692727|13.490996|16.926694|17.810460|0.068782|0.083356|0.067564|0.069828|0.094073|0.302748|0.500000| |2.193108|4.002965|2.365883|2.098075|2.113750|2.415388|2.862796|2.828835|4.586335|4.179558|26.702968|7.692565|8.835798|17.624378|12.350127|0.224644|5.621778|4.958208|7.101670|4.851687|5.101173|3.295832|6.124225|2.671284|2.389607|2.056673|1.827520|1.646773|1.628792|1.778775|2.019355|16.701280|19.358264|14.278127|0.056265|0.067664|0.057378|0.053039|0.065386|0.216152|0.214050|0.500000| |2.322470|4.381264|2.594851|2.274021|2.281284|2.620669|3.164787|3.150168|5.215171|4.873808|30.021532|9.549960|8.822959|17.630110|12.427806|0.182205|7.079277|5.835664|7.052745|4.541820|5.101093|3.541244|6.926381|2.854767|2.624167|2.210315|1.975861|1.751258|1.699594|1.835758|2.106800|17.029450|22.348917|15.314889|0.058728|0.070659|0.060888|0.056751|0.070269|0.173160|0.217161|0.299836|0.500000| |2.782565|5.031048|2.719153|2.282606|2.139917|2.303497|2.763426|3.095634|5.429101|4.212740|22.205903|7.675611|4.939958|5.625135|12.271019|0.221075|17.685602|8.789661|7.096242|6.640272|7.144762|5.531279|13.380170|3.936609|3.443101|2.747705|2.367155|2.052818|1.993574|2.195903|2.605821|21.990659|28.785838|15.946611|0.067528|0.086279|0.076609|0.053064|0.059165|0.127744|0.108924|0.126321|0.144797|0.500000| |2.689418|5.102283|2.860489|2.413180|2.306754|2.542623|3.096452|3.372170|5.927549|4.935808|26.135356|9.616792|5.873659|7.121504|12.418392|0.181866|17.648855|8.838588|7.022813|5.196346|6.018835|4.691264|10.774146|3.555165|3.280604|2.627318|2.315115|1.997927|1.909675|2.065856|2.432739|19.706171|29.371680|16.494203|0.065677|0.081711|0.072477|0.056904|0.065704|0.133564|0.132112|0.144840|0.215948|0.302487|0.500000| |4.107893|7.840218|4.215796|3.252953|2.944885|3.192357|4.113559|5.110057|10.848498|7.517739|31.766971|12.512842|5.702609|4.971272|7.607571|0.145382|8.984188|17.675262|4.123612|3.651768|4.253948|3.263443|7.085440|2.663829|2.501731|2.106835|1.906163|1.686104|1.622178|1.735047|1.983735|15.768866|21.951794|21.505736|0.094100|0.130932|0.108643|0.070217|0.078350|0.142264|0.127554|0.109128|0.131215|0.211639|0.215345|0.500000| |3.796978|6.629157|3.651773|2.922044|2.706684|2.962651|3.751851|4.403825|8.675018|6.696943|30.276941|12.288979|6.953495|5.728730|9.286755|0.208521|8.817891|17.462521|4.570444|4.160862|4.514809|3.256142|6.751134|2.615602|2.374716|2.022854|1.808821|1.619361|1.585816|1.718551|1.955931|15.984195|19.797268|19.531678|0.090226|0.128405|0.099040|0.065313|0.074120|0.202671|0.141808|0.128707|0.133117|0.212567|0.172924|0.303397|0.500000| |1.946239|3.529456|2.017184|1.795151|1.774157|1.960277|2.265894|2.312960|3.712970|3.129225|19.469205|5.494106|4.788762|7.570014|12.363431|0.210058|5.627164|4.176363|17.629460|8.751304|8.609900|4.919280|8.489515|3.738805|3.160466|2.641122|2.260261|2.007457|2.001096|2.241195|2.622109|22.834149|24.382938|12.594984|0.049725|0.059169|0.052338|0.045034|0.052722|0.123887|0.116096|0.232689|0.194970|0.142506|0.149807|0.097396|0.108841|0.500000| |2.067263|3.807095|2.144451|1.885653|1.838293|2.013199|2.343902|2.446982|3.990920|3.296807|19.726632|5.849496|4.503541|6.594254|12.427598|0.183224|7.437332|4.746266|17.694912|8.771376|10.211050|6.911088|13.239123|4.748184|4.034508|3.150922|2.655165|2.279445|2.217818|2.470992|2.988793|25.691340|32.699891|13.254793|0.052060|0.062293|0.056188|0.046443|0.053492|0.110870|0.107685|0.161729|0.196775|0.193285|0.226520|0.114681|0.115816|0.301292|0.500000| 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|1.674845|2.988384|1.650970|1.483147|1.438144|1.534125|1.724566|1.805230|2.822797|2.211612|13.761623|3.576623|2.753633|3.397065|5.788450|0.114110|3.758481|2.936946|6.091941|9.009499|26.071925|9.247646|10.867664|7.393752|4.963854|4.103757|3.170019|2.790032|2.905380|3.544815|4.482309|50.422828|30.897481|10.794262|0.042919|0.050017|0.046447|0.036994|0.041008|0.074713|0.068651|0.094749|0.092151|0.114906|0.101274|0.074929|0.079805|0.156204|0.162848|0.185329|0.231328|0.500000| |1.383019|2.539774|1.379735|1.268060|1.219566|1.262896|1.374488|1.445348|2.157698|1.612813|10.354915|2.407883|1.706887|1.898077|2.859604|0.054656|2.210401|1.919089|2.362460|2.459686|4.001596|3.544619|5.988002|4.588794|6.667254|8.856554|17.749024|8.936898|5.621344|4.900478|5.621248|28.508209|52.952842|9.567738|0.035618|0.039412|0.039273|0.031891|0.033750|0.044960|0.044683|0.050331|0.055314|0.065674|0.065499|0.053965|0.050336|0.061203|0.072950|0.066545|0.062030|0.080652|0.500000| 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