Version2.1 2021-01-13T23:21:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccn2c(c1)[nH+]c(c2NC3CCCCC3)c4ccccc4OC(=O)Cc5cccs5 C35175090 RHF 6-31G(d) (6D,7F) Cc1ccn2c(c1)[nH+]c(c2NC3CCCCC3)c4ccccc4OC(=O)Cc5cccs5 C01[X(C26H28N3O2S1)] 174 C1 540 O=C(Oc1ccccc1c1[nH+]c2n(c1NC1CCCCC1)ccc(c2)C)Cc1cccs1 O=C(Oc1ccccc1c1[nH+]c2n(c1NC1CCCCC1)ccc(c2)C)Cc1cccs1 Cc1ccn2c(NC3CCCCC3)c([nH+]c2c1)c4ccccc4OC(=O)Cc5sccc5 InChIKey=WNMHTORCXMUQFX-UHFFFAOYSA-O InChI=1S/C26H27N3O2S/c1-18-13-14-29-23(16-18)28-25(26(29)27-19-8-3-2-4-9-19)21-11-5-6-12-22(21)31-24(30)17-20-10-7-15-32-20/h5-7,10-16,19,27H,2-4,8-9,17H2,1H3/p+1 InChI=1/C26H27N3O2S/c1-18-13-14-29-23(16-18)28-25(26(29)27-19-8-3-2-4-9-19)21-11-5-6-12-22(21)31-24(30)17-20-10-7-15-32-20/h5-7,10-16,19,27H,2-4,8-9,17H2,1H3/p+1/fC26H28N3O2S/h28H/q+1 Cc1ccn2c(c1)[nH+]c(c2NC3CCCCC3)c4ccccc4OC(=O)Cc5cccs5 C01[X(C26H28N3O2S1)] 174 C01 540 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0.8566 0.7431 0.8467 0.4233 0.5276 0.4892 0.1584 0.4412 0.3400 0.3363 0.2986 0.3168 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 57 58 59 60 6 6 6 6 7 6 6 7 1 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 8 6 8 6 6 6 6 6 16 1 1 1 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 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 1.00783 1.00783 1.00783 9985.3515 20657.4120 27497.4953 0.99998 0.00038 -0.00548 -0.00040 0.99999 -0.00462 0.00548 0.00463 0.99997 1 0.00867 0.00419 0.00315 0.18074 0.08737 0.06563 13.14 21.25 36.74 39.82 53.61 66.35 71.90 97.10 101.79 127.46 162.18 167.34 181.53 193.81 211.06 239.87 286.01 328.07 348.44 362.04 406.57 414.64 420.61 446.89 459.19 482.45 491.60 522.25 556.42 600.90 674.81 679.78 687.40 713.40 741.27 760.59 781.01 781.52 824.50 846.42 881.57 888.07 905.45 912.24 945.10 965.07 975.63 982.51 1022.22 1066.94 1096.51 1105.49 1141.53 1161.75 1169.64 1169.83 1218.74 1222.94 1239.02 1245.94 1252.85 1265.60 1304.76 1309.80 1316.94 1336.77 1375.73 1386.93 1394.94 1408.48 1430.00 1437.69 1454.34 1489.71 1501.66 1503.21 1525.33 1530.52 1578.88 1590.64 1601.27 1614.05 1625.02 1634.72 1637.52 1649.30 1685.93 1687.21 1687.94 1699.25 1734.00 1742.73 1744.50 1762.99 1795.15 1807.82 1842.69 1852.35 1868.20 1877.46 1904.30 1905.88 1912.22 1941.12 1964.30 1979.77 2000.24 2018.11 2027.31 2030.96 2031.43 2050.72 2099.56 2118.36 2131.81 2166.22 2181.96 2190.00 2193.15 2200.28 2203.00 2205.04 2225.76 2256.25 2270.59 2296.74 2327.76 2331.38 2332.80 2344.57 2348.56 2353.48 2357.75 2359.11 2364.27 2376.18 2387.22 2400.63 2460.41 2518.13 2556.35 2561.76 2603.05 2669.67 2696.19 2899.72 4579.30 4590.32 4590.95 4593.91 4603.61 4618.03 4630.70 4648.90 4664.43 4674.08 4675.75 4682.20 4685.95 4713.99 4718.95 4769.42 4868.05 4882.34 4884.66 4899.06 4903.45 4909.35 4909.70 4910.15 4960.57 4994.97 5468.38 5510.78 0.535126 0.561861 0.562805 0.473187 -1710.777952 -1710.751217 -1710.750273 -1710.839891 3.005802D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE Cc1ccn2c(c1)[nH+]c(c2NC3CCCCC3)c4ccccc4OC(=O)Cc5cccs5 C35175090 RHF 6-31G(d) (6D,10F) C1 446.190224 |X|Y|Z| 68.745908 102.966139 32.288326 61.140493 30 6 7 8 16 25 3 1 1 |36.858105| |12.664330|36.858105| |7.523051|13.288734|36.858105| |5.049025|7.883460|14.180560|36.858105| |4.480058|6.929755|8.141582|13.916940|53.358707| |5.038146|8.017885|6.996945|8.059041|19.296863|36.858105| |7.602375|13.997686|7.909401|6.840676|10.814649|13.536320|36.858105| |3.819866|5.206021|4.734473|5.517070|12.060185|14.362249|7.642826|53.358707| |3.576090|4.572340|3.988539|4.365115|8.330364|9.182234|6.672908|25.931040|0.500000| |3.177693|4.189954|4.234612|5.379867|11.782633|8.558708|5.273503|18.646534|0.250118|36.858105| |3.373851|4.598845|5.158096|7.584200|18.387785|8.477756|5.308949|11.757681|0.167653|14.160840|36.858105| |2.900095|3.744148|4.434272|6.434752|10.755966|5.384326|3.979878|7.253054|0.117607|7.581790|13.792811|53.358707| |2.680209|3.346092|4.009058|5.489992|7.992611|4.305058|3.426332|5.668698|0.095901|5.332481|7.663324|17.561707|36.858105| |2.346752|2.817856|3.384943|4.351211|5.840322|3.333029|2.803394|4.378113|0.077046|3.916429|5.101333|10.666109|12.453052|36.858105| |2.123922|2.474127|2.921327|3.534437|4.640288|2.783554|2.430723|3.650722|0.065728|3.127388|3.814316|6.807361|7.514332|12.438665|36.858105| |1.967394|2.274868|2.590967|3.073138|4.224152|2.625476|2.286588|3.547104|0.064651|3.055844|3.548083|5.991842|6.423528|7.524932|12.449704|36.858105| |2.153572|2.529264|2.844363|3.409746|4.862548|3.030815|2.590793|4.138345|0.074646|3.602972|4.153908|6.701772|7.523511|6.456331|7.551871|12.450991|36.858105| |2.385023|2.897460|3.262922|4.118738|6.295816|3.781710|3.055145|5.303378|0.092653|5.000416|6.008786|10.261092|12.441858|7.541356|6.445735|7.520149|12.424571|36.858105| |2.572061|3.180873|3.185876|3.824849|7.069534|5.251832|3.842399|10.346095|0.192013|12.846188|7.395017|7.880848|4.485183|3.521181|2.886726|2.932042|3.421058|4.660915|36.858105| |2.306853|2.780460|2.798309|3.297537|5.743046|4.199694|3.263402|7.495762|0.144213|7.638332|5.643558|6.710034|4.334886|3.416151|2.919756|3.122266|3.774558|5.097743|13.689893|36.858105| |1.988333|2.326132|2.331243|2.673464|4.422966|3.258529|2.673254|5.531823|0.111992|5.051412|4.075515|5.175628|3.469258|2.930214|2.580986|2.802400|3.259572|4.072039|7.885683|13.770803|36.858105| |1.883580|2.180663|2.173312|2.463686|4.022823|2.994771|2.498638|5.052716|0.105138|4.461182|3.624367|4.638187|3.017481|2.647847|2.317586|2.452148|2.734446|3.333402|6.834601|7.959105|13.759800|36.858105| |2.017007|2.354496|2.335898|2.655548|4.396484|3.307601|2.727466|5.697469|0.119893|5.041666|3.972233|4.961649|3.058772|2.689184|2.296093|2.352314|2.585896|3.194695|7.888805|6.890536|7.939863|13.760587|36.858105| |2.350983|2.827808|2.804709|3.261805|5.680858|4.303345|3.361755|7.918425|0.162295|7.596408|5.373164|6.256604|3.603170|3.049006|2.524896|2.533026|2.823353|3.626013|13.699026|7.982662|6.899215|7.973786|13.811519|36.858105| 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|17.559460|8.912855|6.746018|4.655398|5.494521|4.337730|5.933050|4.613412|0.087873|2.905881|3.117724|3.733579|2.619992|2.305993|2.129600|1.977448|2.167095|2.351778|2.385790|2.187258|1.894027|1.779160|1.878545|2.162984|3.977294|2.354853|4.369567|2.247685|2.367280|2.138244|2.225070|2.588306|20.569506|0.302172|0.500000| |17.615716|8.854391|5.533448|4.173741|5.420230|4.731457|7.255376|5.119474|0.101699|3.053942|3.115475|3.612395|2.443785|2.139581|1.944785|1.829094|2.009876|2.225687|2.519467|2.265756|1.968272|1.873898|2.007599|2.325492|4.353291|2.677364|5.075669|2.568919|2.811886|2.546609|2.716626|3.262386|25.551756|0.300908|0.300988|0.500000| |6.989222|8.751824|17.755108|9.120647|7.828616|5.019288|5.641348|5.091104|0.090521|3.461052|4.151953|5.207306|3.613263|3.207581|2.844528|2.486834|2.665585|2.953807|2.730409|2.448024|2.082701|1.952900|2.083512|2.448008|4.549672|2.576462|4.557752|2.471135|2.481250|2.160758|2.162938|2.489177|21.228887|0.193281|0.190951|0.140054|0.500000| |4.078413|5.575129|8.897664|17.820786|12.504217|5.777879|4.946851|6.147672|0.102162|4.779805|6.966327|9.806422|6.510522|5.377993|4.209334|3.462242|3.721501|4.449571|3.588803|3.160425|2.598178|2.395776|2.560770|3.091615|5.629677|2.982046|5.105981|2.762294|2.592566|2.204591|2.109212|2.348064|20.757540|0.108645|0.108241|0.095536|0.213651|0.500000| |6.907009|8.908962|5.595675|4.939765|7.729301|8.877017|17.760919|9.226269|0.189437|4.614344|4.338339|4.568815|2.936908|2.450058|2.159610|2.064024|2.332070|2.709576|3.591177|3.092530|2.586549|2.442095|2.663375|3.225110|6.017072|3.829745|7.697119|3.408473|3.658401|3.165146|3.206252|3.775798|32.409588|0.150802|0.150854|0.217712|0.123174|0.107526|0.500000| |2.580017|3.230815|3.687441|4.951463|8.108631|4.561306|3.470930|6.538842|0.110645|6.989453|9.619609|25.937910|9.186176|7.231427|4.673580|4.229242|4.535084|6.747836|6.181369|5.190613|4.120380|3.782488|4.105678|5.153889|8.592416|3.837634|6.173097|3.319111|2.789076|2.346725|2.111536|2.224417|19.714336|0.068686|0.067559|0.066601|0.090359|0.150248|0.083906|0.500000| |2.987668|3.776840|4.719737|6.611428|8.770641|4.586142|3.740689|5.667752|0.095327|4.940749|7.104777|12.518080|17.530444|8.915134|6.837002|5.700693|6.859198|8.927851|3.972087|3.822412|3.077053|2.689710|2.733604|3.216642|5.389772|2.735510|4.755162|2.432305|2.223825|1.933678|1.822874|1.961885|16.736047|0.077380|0.082390|0.074334|0.118383|0.225798|0.087313|0.180841|0.500000| |2.461186|2.953663|3.656645|4.721267|5.956932|3.351778|2.867070|4.275028|0.075248|3.710751|4.898797|9.848606|8.858046|17.551596|8.785880|5.480508|4.842601|5.502655|3.254506|3.053559|2.635181|2.436813|2.529027|2.889998|5.058551|2.513588|4.185567|2.346943|2.114011|1.840185|1.723430|1.841377|15.687730|0.067004|0.066911|0.061594|0.098141|0.172402|0.068998|0.182043|0.215874|0.500000| |2.149923|2.556141|2.979689|3.741790|5.231195|3.089539|2.590566|4.197483|0.074941|3.829982|4.746079|9.783295|8.885504|17.486092|8.849833|6.779539|5.670267|6.801788|3.627694|3.532608|3.103413|2.843433|2.885210|3.218852|5.400743|2.586983|4.285017|2.366165|2.080212|1.820710|1.678810|1.760524|14.883725|0.057972|0.058178|0.055142|0.078060|0.122480|0.063849|0.218210|0.174629|0.303342|0.500000| |2.248862|2.607248|3.130977|3.736162|4.710126|2.819580|2.508052|3.605846|0.064821|3.002075|3.682225|6.258553|6.751778|8.847845|17.501106|8.851081|6.789606|5.650396|2.703677|2.715741|2.384308|2.141254|2.130916|2.357717|3.993047|2.041415|3.521898|1.885788|1.741970|1.554453|1.477956|1.571073|12.940146|0.060104|0.063480|0.056650|0.086208|0.125121|0.061542|0.114352|0.200839|0.214217|0.173703|0.500000| |1.948137|2.231830|2.612924|3.083008|4.016698|2.459130|2.181644|3.235441|0.059034|2.734899|3.254906|5.662952|5.493959|8.854360|17.560492|8.808313|5.496031|4.840036|2.567933|2.581568|2.337086|2.140356|2.128304|2.307770|3.918931|1.972353|3.349943|1.842220|1.680394|1.504181|1.418318|1.492280|12.252753|0.052774|0.054198|0.049714|0.071715|0.101090|0.054345|0.112368|0.140276|0.211907|0.215564|0.303857|0.500000| |1.839877|2.090235|2.360459|2.722232|3.686504|2.340329|2.083288|3.144035|0.058021|2.636167|2.996379|4.839053|4.825609|5.488779|8.824816|17.557090|8.827201|5.486329|2.538501|2.710233|2.478952|2.187753|2.090899|2.225058|3.646914|1.852911|3.226828|1.692803|1.555176|1.408654|1.331736|1.391281|11.250542|0.048833|0.051835|0.047639|0.063805|0.084195|0.052696|0.094817|0.127588|0.123055|0.139280|0.215203|0.211232|0.500000| |1.834977|2.114080|2.374143|2.804220|3.933365|2.479520|2.150173|3.420096|0.062924|2.984520|3.380068|5.726527|5.643980|6.767637|8.849544|17.506206|8.850868|6.771964|2.967256|3.193892|2.943342|2.592919|2.462845|2.605004|4.203299|2.077852|3.568142|1.882879|1.694361|1.523935|1.421046|1.474967|12.050928|0.048842|0.050796|0.047759|0.063010|0.086665|0.054382|0.118562|0.131766|0.139012|0.199229|0.173734|0.214708|0.303571|0.500000| |2.287727|2.677926|3.035584|3.587704|4.962500|3.095804|2.697508|4.106005|0.073909|3.444378|4.007926|6.181926|6.774926|5.671403|6.797894|8.851193|17.500111|8.844287|3.157041|3.410347|2.923759|2.477746|2.370997|2.610881|4.210710|2.159228|3.838290|1.921402|1.774651|1.592697|1.509418|1.592214|13.016500|0.059093|0.064887|0.058898|0.079660|0.108409|0.067100|0.111707|0.202184|0.126955|0.131329|0.199894|0.139433|0.215017|0.173725|0.500000| |1.987400|2.301395|2.520196|2.943510|4.265322|2.762165|2.385904|3.855618|0.070960|3.316453|3.623660|5.554364|5.494762|4.841076|5.495270|8.808010|17.555425|8.843549|3.279272|3.779904|3.372234|2.781400|2.558884|2.726361|4.260484|2.149069|3.815867|1.893896|1.726214|1.559487|1.462435|1.520154|12.341547|0.051622|0.055582|0.052166|0.065612|0.086804|0.060711|0.108042|0.140655|0.106671|0.126872|0.139396|0.123157|0.211536|0.214485|0.303885|0.500000| |2.180865|2.618222|2.891982|3.584472|5.567239|3.455837|2.795661|5.039697|0.089920|4.890115|5.489685|9.448532|8.869336|6.787132|5.657796|6.765874|8.825881|17.499925|5.013189|5.699881|4.707548|3.816246|3.580553|3.966134|5.970654|2.836551|4.888705|2.435291|2.134554|1.881527|1.724018|1.788897|14.984987|0.056996|0.059177|0.057135|0.072991|0.106439|0.070005|0.200437|0.174669|0.139634|0.200253|0.130913|0.126815|0.139101|0.199005|0.173491|0.214712|0.500000| |2.536802|3.112869|3.407251|4.249987|6.842018|4.255242|3.374562|6.114265|0.105950|5.748468|6.490309|9.275459|8.832575|5.498446|4.841553|5.490730|8.830567|17.544090|5.257418|6.018313|4.504582|3.539670|3.356953|3.865360|5.852723|2.907532|5.208743|2.452773|2.204024|1.941550|1.801908|1.891811|15.850016|0.064593|0.069437|0.066316|0.083891|0.120619|0.083422|0.164857|0.216463|0.123587|0.139597|0.126751|0.106703|0.123333|0.139237|0.215465|0.212982|0.302544|0.500000| |2.379242|2.877035|2.916963|3.448932|5.959425|4.283074|3.344715|7.288056|0.135778|7.092933|5.733040|6.851797|4.767943|3.603603|3.146622|3.450282|4.427561|6.091044|8.937016|17.755163|8.942213|5.660990|4.964155|5.670807|7.462542|3.647185|6.789148|2.866591|2.515880|2.223580|2.014692|2.067121|17.245202|0.060500|0.063496|0.064544|0.070864|0.091919|0.087163|0.138751|0.118836|0.087867|0.100518|0.082089|0.075748|0.083005|0.095915|0.111644|0.124876|0.179154|0.224138|0.500000| |1.850589|2.136058|2.145239|2.432526|3.921965|2.874910|2.417812|4.701819|0.095144|4.118130|3.504100|4.562300|3.214183|2.759225|2.508484|2.798802|3.274092|3.906399|5.627603|8.932209|17.739357|8.907586|5.645409|4.967361|6.493556|3.164508|5.789316|2.566779|2.234607|2.040927|1.827936|1.818426|14.661123|0.048066|0.049488|0.050919|0.053811|0.066150|0.065239|0.099102|0.080051|0.068411|0.080815|0.064454|0.063272|0.069688|0.082098|0.081304|0.097503|0.125052|0.119852|0.215856|0.500000| |1.705761|1.943702|1.936155|2.165190|3.449086|2.565442|2.196566|4.194256|0.087798|3.564534|3.017463|3.942449|2.631463|2.370971|2.117224|2.252931|2.470484|2.906152|4.933416|5.653710|8.911641|17.734875|8.940324|5.668393|7.543986|3.595162|6.306271|2.949154|2.477250|2.289057|1.986252|1.920747|15.379940|0.045069|0.044976|0.047272|0.048878|0.058845|0.060062|0.088686|0.065746|0.060869|0.070919|0.054387|0.054972|0.056570|0.066646|0.062345|0.070609|0.091964|0.084476|0.124339|0.214331|0.500000| |1.893952|2.177911|2.154483|2.412269|3.895516|2.939333|2.492853|4.891497|0.104129|4.116191|3.395211|4.316282|2.685096|2.428072|2.090898|2.121449|2.284833|2.749862|5.639182|4.963296|5.637003|8.874152|17.742778|8.980957|13.243150|5.751765|9.019848|4.556164|3.464305|3.103341|2.543237|2.418626|19.974731|0.050603|0.048897|0.052556|0.053910|0.064844|0.068199|0.098868|0.067347|0.064373|0.072539|0.054066|0.054567|0.052889|0.061802|0.058600|0.062717|0.084694|0.078988|0.107751|0.123856|0.214137|0.500000| |2.223889|2.513351|2.410075|2.580967|4.036505|3.183175|2.868793|4.930413|0.107642|3.597628|3.148217|3.854951|2.331475|2.142372|1.834058|1.768479|1.869832|2.200427|3.784036|3.052634|2.920612|3.346766|4.402364|4.878978|12.574424|9.091373|11.393840|17.539371|8.958645|7.044337|4.648132|4.169748|36.447635|0.061217|0.055373|0.062472|0.060368|0.067499|0.080105|0.083582|0.061252|0.060093|0.061666|0.048854|0.048354|0.044654|0.049891|0.049802|0.049794|0.063554|0.062841|0.074181|0.069918|0.084507|0.137325|0.500000| |2.582156|3.005081|2.940372|3.204838|5.022004|3.859956|3.402171|5.757499|0.118746|4.242026|3.870288|4.707849|2.727800|2.500996|2.085148|1.963124|2.066828|2.469670|4.106649|3.179366|2.896087|3.167009|4.078729|4.989752|13.884568|8.998299|10.675641|17.574892|8.837657|5.722448|4.316696|4.359279|45.117076|0.071857|0.063368|0.070973|0.072841|0.083562|0.091433|0.101637|0.071723|0.071598|0.071479|0.055651|0.054766|0.049113|0.054934|0.055214|0.054005|0.070492|0.069830|0.078455|0.069158|0.078088|0.117535|0.305287|0.500000| |2.151776|2.313528|2.133303|2.175378|3.296504|2.695598|2.619058|4.012245|0.090686|2.728793|2.429953|2.957287|1.868916|1.720318|1.518191|1.472419|1.562061|1.785100|2.764895|2.371334|2.285252|2.518649|3.011417|3.211019|6.927659|5.062458|8.652509|6.645208|8.931891|17.735118|8.589386|5.734834|37.737900|0.059507|0.053455|0.062469|0.054190|0.056132|0.076902|0.061838|0.050483|0.048365|0.048539|0.041138|0.040135|0.037811|0.041083|0.042347|0.041948|0.050524|0.051570|0.059886|0.056762|0.065606|0.090156|0.203385|0.141802|0.500000| 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