Version2.2 2021-02-10T21:42:50Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(o1)c2nc(c(s2)C(=O)NCCCN3C(=O)C4(CCCC4)NC3=O)C C31263403 RHF 6-31G(d) (6D,7F) Cc1ccc(o1)c2nc(c(s2)C(=O)NCCCN3C(=O)C4(CCCC4)NC3=O)C C01[X(C20H24N4O4S1)] 153 C1 487 Cc1ccc(o1)c1sc(c(n1)C)C(=O)NCCCN1C(=O)NC2(C1=O)CCCC2 Cc1ccc(o1)c1sc(c(n1)C)C(=O)NCCCN1C(=O)NC2(C1=O)CCCC2 Cc1oc(cc1)c2sc(C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)c(C)n2 InChIKey=RBZBRUSLLPBMDP-UHFFFAOYSA-N InChI=1S/C20H24N4O4S/c1-12-6-7-14(28-12)17-22-13(2)15(29-17)16(25)21-10-5-11-24-18(26)20(23-19(24)27)8-3-4-9-20/h6-7H,3-5,8-11H2,1-2H3,(H,21,25)(H,23,27) InChI=1/C20H24N4O4S/c1-12-6-7-14(28-12)17-22-13(2)15(29-17)16(25)21-10-5-11-24-18(26)20(23-19(24)27)8-3-4-9-20/h6-7H,3-5,8-11H2,1-2H3,(H,21,25)(H,23,27)/f/h21,23H Cc1ccc(o1)c2nc(c(s2)C(=O)NCCCN3C(=O)C4(CCCC4)NC3=O)C C01[X(C20H24N4O4S1)] 153 C01 487 Cc1ccc(o1)c1sc(c(n1)C)C(=O)NCCCN1C(=O)NC2(C1=O)CCCC2 CC1=[CH][CH]=C(O1)[C]1[N][C](=C(S1)C(=O)NCCCN1C(=O)NC2(C1=O)CCCC2)C CC1=C(S[C]([N]1)c2oc(C)cc2)C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O InChIKey=RBZBRUSLLPBMDP-UHFFFAOYSA-N InChI=1S/C20H24N4O4S/c1-12-6-7-14(28-12)17-22-13(2)15(29-17)16(25)21-10-5-11-24-18(26)20(23-19(24)27)8-3-4-9-20/h6-7H,3-5,8-11H2,1-2H3,(H,21,25)(H,23,27) InChI=1/C20H24N4O4S/c1-12-6-7-14(28-12)17-22-13(2)15(29-17)16(25)21-10-5-11-24-18(26)20(23-19(24)27)8-3-4-9-20/h6-7H,3-5,8-11H2,1-2H3,(H,21,25)(H,23,27)/f/h21,23H 2742.5906802750 -1686.1694176 1-A 23606.1080 110 377 487 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98396 -20.64096 -20.55525 -20.53889 -20.52463 -15.61767 -15.59824 -15.58521 -15.56808 -11.39271 -11.37008 -11.35758 -11.32812 -11.30703 -11.30050 -11.30026 -11.28505 -11.27614 -11.26295 -11.26138 -11.24377 -11.24358 -11.24312 -11.23769 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 8 6 7 6 6 16 6 8 7 6 6 6 7 6 8 6 6 6 6 6 7 6 8 6 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 12.00000 15.99491 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 7142.4623 37061.2614 41745.0895 0.99999 -0.00356 0.00365 0.00358 0.99998 -0.00493 -0.00363 0.00494 0.99998 1 0.01213 0.00234 0.00207 0.25268 0.04870 0.04323 11.81 16.70 26.87 43.66 58.61 61.29 70.27 88.08 99.61 108.02 134.56 137.91 152.19 174.92 195.12 220.13 237.90 288.49 305.04 317.97 330.35 393.36 399.92 424.23 441.32 452.04 463.28 472.70 529.64 539.01 545.83 578.83 625.17 651.88 663.79 698.96 741.77 762.98 806.05 846.24 874.73 900.96 981.83 997.04 1018.98 1027.55 1028.40 1068.63 1074.86 1117.03 1147.96 1174.42 1189.05 1224.77 1249.62 1296.06 1300.47 1315.15 1353.25 1359.00 1381.00 1396.73 1412.67 1439.22 1446.08 1494.92 1511.81 1545.43 1571.84 1585.50 1603.85 1607.54 1622.62 1636.40 1644.18 1684.97 1690.18 1691.93 1694.55 1714.96 1725.70 1765.35 1782.68 1806.31 1867.33 1905.16 1911.67 1915.78 1963.91 1973.43 1982.11 1992.86 2014.54 2020.67 2060.66 2062.10 2082.97 2091.71 2104.84 2139.29 2152.03 2158.97 2187.06 2187.69 2217.96 2250.92 2255.67 2266.70 2274.95 2306.82 2326.78 2327.32 2347.35 2347.95 2349.24 2352.26 2355.79 2361.33 2367.52 2394.53 2398.43 2401.97 2456.29 2495.59 2545.90 2618.52 2780.01 2845.43 2931.50 4601.99 4611.66 4619.82 4620.56 4622.61 4632.56 4649.75 4669.46 4682.69 4701.13 4702.22 4704.58 4704.83 4708.03 4719.96 4739.76 4753.44 4757.17 4782.76 4845.12 4952.18 4985.85 5561.45 5605.51 0.461657 0.488595 0.489540 0.397552 -1685.707761 -1685.680822 -1685.679878 -1685.771866 3.085293D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE Cc1ccc(o1)c2nc(c(s2)C(=O)NCCCN3C(=O)C4(CCCC4)NC3=O)C C31263403 RHF 6-31G(d) (6D,10F) C1 416.151827 |X|Y|Z| 139.118079 58.659930 28.482231 61.484603 24 6 7 8 16 18 4 1 1 |36.858105| |12.795231|36.858105| |7.318883|14.159177|36.858105| |5.143107|8.561954|13.288787|36.858105| |5.340374|8.753824|8.602219|14.178586|36.858105| |7.895770|14.173807|8.647437|8.615524|14.096719|73.516695| |3.966063|5.387453|5.213234|7.456845|13.126420|14.121911|36.858105| |3.204149|4.159949|4.336354|6.243330|7.926875|9.440298|14.860370|53.358707| |2.721603|3.323906|3.341385|4.326726|5.304628|7.381031|8.650420|18.868290|36.858105| |2.774376|3.288287|3.137903|3.842809|4.938870|7.517734|7.853580|11.268366|14.061384|36.858105| |3.626653|4.382167|3.883559|4.654658|6.840260|11.264496|11.016542|10.164214|7.488675|10.906131|388.023441| |2.353756|2.669374|2.535567|2.959506|3.594170|5.826793|4.894276|6.942698|7.469421|12.818614|47.687076|36.858105| |2.082463|2.345631|2.271594|2.639832|3.081983|4.964010|4.018566|6.005632|6.383383|8.082015|34.553298|15.850137|73.516695| |2.347263|2.587226|2.396916|2.705338|3.289080|5.623901|4.220320|5.552243|5.185591|7.915117|44.127567|14.020759|15.090773|53.358707| |2.018079|2.173944|2.029325|2.243347|2.631065|4.561017|3.195622|4.284329|3.847777|5.053916|30.084831|7.792775|12.280727|17.875471|36.858105| |2.002929|2.102382|1.930796|2.081353|2.430435|4.362016|2.835708|3.676297|3.115871|3.951772|26.662809|5.138048|8.062693|10.615155|12.490637|36.858105| |1.732263|1.800346|1.672284|1.786485|2.036361|3.646123|2.321360|3.062772|2.560909|3.073896|20.550102|3.854881|6.546823|6.827540|7.556391|12.479972|36.858105| |1.679291|1.714514|1.582027|1.663106|1.882156|3.429085|2.094036|2.726856|2.217803|2.612362|18.272949|3.093295|5.201194|5.272783|4.987845|7.694639|13.108740|53.358707| |1.620137|1.639893|1.511682|1.577062|1.774145|3.252353|1.950489|2.532622|2.036708|2.371465|16.822418|2.749133|4.672051|4.514435|4.036331|5.639770|7.623282|18.990847|36.858105| |1.600947|1.626454|1.504295|1.573728|1.767968|3.225826|1.948814|2.541725|2.051205|2.383365|16.753098|2.775788|4.791828|4.460257|3.958108|5.194451|6.547191|11.361521|15.981697|73.516695| |1.554421|1.551766|1.427163|1.470857|1.640807|3.038467|1.771419|2.287767|1.807256|2.070597|15.005410|2.324304|3.928326|3.738329|3.172663|4.181712|5.079125|11.105454|12.476860|13.937890|36.858105| |1.643229|1.618053|1.473862|1.502858|1.678299|3.154722|1.788866|2.280318|1.775943|2.032617|15.164521|2.227852|3.718677|3.552050|2.877020|3.712889|4.028620|7.578567|7.529670|11.022073|12.295371|36.858105| |1.507800|1.482938|1.360602|1.384052|1.530430|2.863362|1.621547|2.081987|1.615884|1.823961|13.491423|1.987226|3.371726|3.082614|2.478558|3.039143|3.315059|5.766475|5.767019|9.922675|7.820190|12.464788|36.858105| |1.366218|1.349911|1.249452|1.274270|1.398893|2.594312|1.483486|1.923993|1.497548|1.674536|12.186792|1.832460|3.145445|2.820121|2.299127|2.769269|3.148871|5.497925|5.302305|8.789152|7.702619|7.971556|12.439921|36.858105| |1.385316|1.382300|1.282803|1.319573|1.454915|2.677711|1.560786|2.035308|1.602403|1.803880|12.927054|2.010774|3.463981|3.136749|2.639046|3.249978|3.946494|7.391131|7.466663|11.114891|12.236906|7.720599|7.875566|12.385714|36.858105| |1.571998|1.571692|1.445949|1.491649|1.664845|3.080221|1.798929|2.324056|1.836018|2.102958|15.227315|2.357644|3.951599|3.835265|3.265836|4.335278|5.296977|11.789562|8.342724|9.822750|13.143860|7.566804|5.141713|5.311831|7.505792|53.358707| |1.651788|1.671739|1.539947|1.605477|1.806528|3.315195|1.982696|2.570411|2.059526|2.392031|17.046044|2.745266|4.570970|4.605909|4.095182|5.775457|7.611317|18.653940|8.349578|9.876170|8.116099|5.548923|4.049235|4.012441|5.366832|19.147207|36.858105| |1.671394|1.698477|1.568486|1.639339|1.843508|3.370141|2.026343|2.633973|2.110621|2.442085|17.325440|2.788271|4.610949|4.683993|4.110139|5.483082|6.595013|11.291397|5.566414|7.491706|5.438730|4.248940|3.269142|3.258861|4.101015|11.310443|15.963136|73.516695| |2.277844|2.712221|2.799996|3.519469|3.929039|5.672035|5.327038|10.587355|12.707981|7.419276|33.665719|5.973096|11.053981|5.792484|3.461673|2.776051|2.375292|2.788204|1.885188|3.389888|1.673812|1.625943|1.495069|1.402844|1.506120|2.313671|1.902105|3.470058|36.858105| |17.556879|8.941357|5.795072|4.481637|4.834445|12.464120|3.783570|4.167207|2.653973|2.752035|25.748769|2.362315|3.719377|3.226807|2.045660|2.049106|1.770327|2.347587|1.679705|2.967436|1.610788|1.719942|1.583977|1.422837|1.433979|2.196127|1.685889|3.003526|2.220295|0.500000| |17.556403|8.940507|5.794989|4.480910|4.833298|12.461511|3.782644|4.168774|2.653024|2.749192|25.682198|2.359757|3.685538|3.262712|2.067255|2.074120|1.790502|2.376055|1.674492|2.914436|1.616977|1.711785|1.556339|1.410843|1.432846|2.245300|1.734656|3.139816|2.220470|0.301643|0.500000| |17.601996|8.988128|6.845592|4.625975|4.435168|10.217645|3.377864|3.871093|2.429738|2.436810|21.654951|2.095267|3.345728|2.829392|1.813913|1.798713|1.577352|2.088403|1.485695|2.612710|1.433199|1.512681|1.398968|1.275061|1.288561|1.971863|1.514024|2.724212|2.083513|0.300541|0.300547|0.500000| |6.330238|8.822080|17.800566|8.469108|5.855836|10.468525|4.078554|4.893046|2.867891|2.684733|22.680637|2.227852|3.604681|2.877397|1.822529|1.742456|1.529154|1.980118|1.395895|2.470290|1.325848|1.369667|1.272177|1.173180|1.200201|1.827334|1.421444|2.572764|2.489571|0.141355|0.141359|0.190178|0.500000| |4.031916|5.834009|8.436294|17.816734|8.848074|10.450759|6.452952|8.671675|4.373978|3.682237|29.147381|2.863020|4.642013|3.493971|2.150922|1.971685|1.709164|2.154677|1.500013|2.667495|1.396139|1.416265|1.310533|1.214211|1.260527|1.927274|1.525613|2.773099|3.736054|0.100231|0.100211|0.105050|0.192774|0.500000| |2.556228|2.808509|2.556759|2.863434|3.545375|6.198739|4.510256|5.655519|4.996542|7.507041|50.192868|9.403880|10.943604|26.049228|9.086807|7.280417|4.676439|5.183366|3.239748|5.551578|2.757178|2.658121|2.271989|2.068834|2.286378|3.921639|3.460490|6.383518|3.953038|0.071288|0.073621|0.062218|0.062164|0.074253|0.500000| |1.906134|2.055522|1.936236|2.144025|2.485753|4.273233|3.006606|4.106314|3.715709|4.723666|27.355856|7.339670|13.563217|12.622217|17.634142|8.825707|6.830930|6.266531|3.943301|7.246246|3.046827|2.761610|2.445283|2.273576|2.600602|4.124613|3.672131|6.342139|3.456239|0.053984|0.053637|0.047885|0.048549|0.057579|0.180924|0.500000| |1.897751|2.046700|1.931414|2.137553|2.470392|4.243170|2.975085|4.071894|3.653758|4.555386|26.646203|6.644557|11.248034|12.365100|17.515236|8.822161|6.955270|6.329439|3.676964|6.260768|2.976165|2.649641|2.293693|2.176551|2.520031|4.297535|4.013481|7.510791|3.416413|0.052877|0.054210|0.047740|0.048484|0.057472|0.204059|0.303365|0.500000| |2.099982|2.190202|1.994131|2.134879|2.503030|4.550957|2.890116|3.686958|3.062637|3.861920|27.304803|4.722285|7.162891|9.663918|8.839288|17.529714|8.913818|9.607310|5.086649|7.891331|4.115098|3.723176|2.964475|2.706408|3.147219|6.186483|6.235028|11.431269|2.690630|0.059284|0.061260|0.052179|0.049897|0.055777|0.216002|0.173306|0.209826|0.500000| |2.091613|2.180696|1.983654|2.124749|2.495495|4.539207|2.890608|3.684961|3.078419|3.925645|27.670306|4.918779|7.655284|9.653503|8.877580|17.551436|8.864466|9.520047|5.939352|10.344910|4.329733|4.053932|3.320608|2.910326|3.328476|5.722940|5.171535|8.249230|2.700223|0.060262|0.059846|0.051933|0.049612|0.055502|0.185337|0.213378|0.173520|0.301659|0.500000| |1.651192|1.720902|1.609206|1.723341|1.952172|3.470186|2.226629|2.969547|2.496047|2.961675|19.426143|3.746557|6.634082|6.289654|6.849732|8.815377|17.624068|12.661706|7.327295|13.124642|4.710074|3.777790|3.275525|3.128454|3.901043|6.166346|5.751038|8.783208|2.351481|0.047054|0.046982|0.041935|0.040995|0.046053|0.114876|0.202483|0.171380|0.173962|0.212369|0.500000| |1.656829|1.727893|1.617278|1.732082|1.959800|3.480998|2.232223|2.979552|2.496787|2.945578|19.350781|3.676372|6.340922|6.326293|6.886779|8.823182|17.621480|12.625604|5.818622|8.876097|4.398710|3.484555|2.917483|2.863313|3.591554|6.688908|7.228020|12.837273|2.354312|0.046620|0.047694|0.042100|0.041214|0.046306|0.121688|0.168504|0.208378|0.212848|0.173557|0.301343|0.500000| |1.636530|1.598242|1.452869|1.471497|1.637010|3.095131|1.728795|2.196791|1.696315|1.928109|14.526170|2.084485|3.463184|3.305729|2.632932|3.333797|3.544995|6.453276|5.635971|8.278311|8.850365|17.526537|8.839698|6.932015|6.417641|10.026317|5.212064|7.465964|1.551919|0.047424|0.047701|0.041958|0.037611|0.038454|0.069729|0.069310|0.068388|0.096118|0.098565|0.090645|0.088228|0.500000| |1.800855|1.772191|1.600623|1.632891|1.841127|3.485596|1.968292|2.484502|1.934475|2.241892|16.990299|2.453058|4.038506|3.962584|3.162925|4.174724|4.265607|7.712353|7.325756|11.312667|8.635645|17.576065|8.642643|5.652367|5.635003|8.603261|5.335544|7.445200|1.748579|0.052700|0.052120|0.045685|0.041077|0.042494|0.082917|0.083773|0.078978|0.116316|0.132988|0.110103|0.099536|0.302411|0.500000| |1.506341|1.468134|1.343872|1.356669|1.494154|2.813889|1.567112|2.003773|1.540461|1.727557|12.928835|1.854278|3.136821|2.846746|2.240795|2.692260|2.845942|4.755148|4.417974|7.703640|5.604625|8.712688|17.569083|8.668006|5.621016|5.724604|3.417440|5.099118|1.422378|0.044136|0.043192|0.038942|0.035013|0.035607|0.058681|0.061283|0.057711|0.073847|0.081796|0.077801|0.070565|0.216700|0.197818|0.500000| |1.515036|1.498832|1.378269|1.408350|1.559569|2.904263|1.661290|2.139402|1.668651|1.887596|13.858505|2.070559|3.536601|3.196518|2.581690|3.141462|3.424717|5.774528|5.998411|11.674569|6.779416|8.837870|17.562376|8.812365|6.840419|6.143967|3.804873|5.484287|1.546353|0.044361|0.043141|0.039002|0.035744|0.037104|0.064576|0.072045|0.065584|0.082773|0.097313|0.097069|0.082240|0.173969|0.214564|0.301459|0.500000| |1.338191|1.315128|1.216733|1.234972|1.351030|2.513906|1.423368|1.842841|1.425623|1.586087|11.615702|1.719363|2.940202|2.638015|2.126599|2.539756|2.841686|4.896201|4.395658|7.086202|6.400489|6.911982|8.835900|17.524429|8.778203|6.907405|3.770927|5.607395|1.335174|0.038616|0.038543|0.034791|0.031821|0.032666|0.054259|0.057831|0.056436|0.070352|0.073286|0.076992|0.073226|0.197817|0.139098|0.216333|0.173830|0.500000| |1.288382|1.275158|1.186163|1.210175|1.321812|2.441000|1.399709|1.824572|1.419470|1.575848|11.393086|1.721459|2.982269|2.614036|2.124504|2.497690|2.830880|4.729225|4.450423|7.867304|5.622420|5.663224|8.671576|17.580292|8.691055|5.694585|3.371308|5.004273|1.338710|0.037288|0.036774|0.033531|0.031030|0.032142|0.052866|0.059122|0.056019|0.067051|0.072866|0.079948|0.072095|0.139456|0.124435|0.197428|0.215040|0.302627|0.500000| |1.351378|1.357145|1.265455|1.308403|1.441152|2.633417|1.554603|2.041042|1.617452|1.818320|12.850233|2.046847|3.570891|3.169039|2.702319|3.272843|4.077279|7.285508|7.573010|12.734971|8.763569|6.006060|6.511640|8.804905|17.588346|8.043852|4.836160|6.704464|1.530944|0.038865|0.038610|0.034940|0.032886|0.034849|0.063172|0.075557|0.071570|0.085412|0.093187|0.117744|0.102397|0.136363|0.135476|0.134027|0.182777|0.175362|0.222272|0.500000| |1.323579|1.321245|1.230591|1.265394|1.389150|2.549904|1.487117|1.946627|1.530516|1.711389|12.211812|1.901715|3.284718|2.951624|2.480740|3.002615|3.662350|6.675299|5.879566|8.668929|8.724853|5.886634|5.708248|8.653287|17.595135|10.103432|5.264759|7.440684|1.446629|0.037847|0.038125|0.034308|0.032065|0.033662|0.060008|0.067397|0.067128|0.082144|0.083121|0.098974|0.096629|0.153037|0.126083|0.126042|0.138035|0.220680|0.191536|0.302680|0.500000| |1.546229|1.535079|1.411226|1.446448|1.606523|2.986602|1.718978|2.215246|1.733307|1.967577|14.392095|2.168960|3.625138|3.484957|2.887303|3.692322|4.258944|8.278647|5.866485|7.713934|8.774887|6.668713|4.718109|4.978879|6.321175|26.074580|9.342893|13.067563|1.605005|0.043969|0.045302|0.039714|0.036520|0.038103|0.073633|0.074144|0.078391|0.110389|0.099552|0.102635|0.113699|0.209679|0.153875|0.112567|0.111522|0.142832|0.109352|0.136508|0.187803|0.500000| |2.239000|2.675373|2.817045|3.559043|3.829723|5.484966|4.936343|9.764954|8.990499|5.788332|29.646245|4.755308|8.559977|4.991358|3.061113|2.515978|2.183674|2.593336|1.750102|3.121387|1.572305|1.527214|1.404454|1.325064|1.420431|2.190192|1.794995|3.303622|17.568572|0.059766|0.060864|0.057393|0.070226|0.107847|0.097803|0.083462|0.085846|0.068905|0.067423|0.059577|0.060817|0.040783|0.045366|0.037226|0.040108|0.035223|0.035127|0.039950|0.038124|0.042499|0.500000| |2.083406|2.421933|2.457682|2.981625|3.336744|5.030372|4.383191|7.717494|8.869302|6.945402|30.631173|6.753845|14.253188|6.326491|3.889491|3.000684|2.584493|2.974838|1.994704|3.591695|1.752151|1.681239|1.544158|1.456173|1.577539|2.425006|2.011748|3.673479|17.688580|0.056807|0.056956|0.053029|0.061268|0.086206|0.115050|0.109734|0.108780|0.079526|0.079729|0.071582|0.071753|0.044365|0.050049|0.040538|0.044465|0.038362|0.038613|0.044780|0.042129|0.046453|0.298410|0.500000| 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