Version2.4 2021-06-09T04:32:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 04-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCOC(=O)c1c(nc(s1)NC(=O)CSc2nc(c(c(n2)[O-])C#N)c3ccccc3)c4ccccc4 C59294707 RHF 6-31G(d) (6D,7F) CCOC(=O)c1c(nc(s1)NC(=O)CSc2nc(c(c(n2)[O-])C#N)c3ccccc3)c4ccccc4 C01[X(C25H18N5O4S2)] 156 C1 584 CCOC(=O)c1sc(nc1c1ccccc1)NC(=O)CSc1nc([O-])c(c(n1)c1ccccc1)C#N CCOC(=O)c1sc(nc1c1ccccc1)NC(=O)CSc1nc([O-])c(c(n1)c1ccccc1)C#N CCOC(=O)c1sc(NC(=O)CSc2nc([O-])c(C#N)c(n2)c3ccccc3)nc1c4ccccc4 InChIKey=VHXJMOKUWCGHTE-UHFFFAOYSA-M InChI=1S/C25H19N5O4S2/c1-2-34-23(33)21-20(16-11-7-4-8-12-16)29-25(36-21)27-18(31)14-35-24-28-19(15-9-5-3-6-10-15)17(13-26)22(32)30-24/h3-12H,2,14H2,1H3,(H,27,29,31)(H,28,30,32)/p-1 InChI=1/C25H19N5O4S2/c1-2-34-23(33)21-20(16-11-7-4-8-12-16)29-25(36-21)27-18(31)14-35-24-28-19(15-9-5-3-6-10-15)17(13-26)22(32)30-24/h3-12H,2,14H2,1H3,(H,27,29,31)(H,28,30,32)/p-1/fC25H18N5O4S2/h27H/q-1 CCOC(=O)c1c(nc(s1)NC(=O)CSc2nc(c(c(n2)[O-])C#N)c3ccccc3)c4ccccc4 C01[X(C25H18N5O4S2)] 156 C01 584 CCOC(=O)c1sc(nc1c1ccccc1)NC(=O)CSc1nc([O-])c(c(n1)c1ccccc1)C#N CCOC(=O)[C]1[C]([N][C](S1)NC(=O)CS[C]1[N]C(=O)[C]([C]([N]1)[C]1[CH][CH][CH][CH][CH]1)C#N)[C]1[CH][CH][CH][CH][CH]1 CCOC(=O)[C]1S[C]([N][C]1[C]2[CH][CH][CH][CH][CH]2)NC(=O)CS[C]3[N][C]([C]4[CH][CH][CH][CH][CH]4)[C](C#N)C(=O)[N]3 InChIKey=MWZHPANZJYLENV-UHFFFAOYSA-N InChI=1S/C25H18N5O4S2/c1-2-34-23(33)21-20(16-11-7-4-8-12-16)29-25(36-21)27-18(31)14-35-24-28-19(15-9-5-3-6-10-15)17(13-26)22(32)30-24/h3-12H,2,14H2,1H3,(H,27,29,31) InChI=1/C25H18N5O4S2/c1-2-34-23(33)21-20(16-11-7-4-8-12-16)29-25(36-21)27-18(31)14-35-24-28-19(15-9-5-3-6-10-15)17(13-26)22(32)30-24/h3-12H,2,14H2,1H3,(H,27,29,31)/f/h27H 3651.3918418793 -2324.0289532 1-A 38067.7874 134 450 584 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0.8402 0.8571 0.2548 0.2729 0.2673 0.3189 0.2691 0.3179 0.3145 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 6 6 8 6 8 6 6 7 6 16 7 6 8 6 16 6 7 6 6 6 7 8 6 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 31.97207 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 15.99491 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 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 8634.5808 62513.2716 70581.2875 1.00000 -0.00201 0.00031 0.00201 1.00000 0.00240 -0.00031 -0.00240 1.00000 1 0.01003 0.00139 0.00123 0.20901 0.02887 0.02557 8.77 16.22 29.18 43.13 53.58 66.81 72.63 85.33 91.33 96.39 109.84 112.68 127.30 138.04 151.99 171.09 174.28 195.73 223.67 248.20 274.00 277.96 321.36 354.87 359.72 388.43 404.24 407.31 424.81 444.58 474.37 496.22 528.01 552.19 556.60 602.08 624.48 657.08 658.54 688.29 727.04 742.66 785.25 841.82 855.20 860.53 895.43 936.62 971.75 973.58 986.96 997.47 1023.18 1040.22 1055.80 1079.40 1094.43 1103.23 1111.70 1118.48 1140.05 1147.06 1185.19 1231.06 1252.45 1263.94 1280.03 1303.13 1314.89 1330.62 1342.82 1370.27 1372.51 1374.81 1434.60 1451.80 1514.72 1517.07 1554.83 1569.02 1571.65 1587.05 1587.20 1597.79 1604.04 1611.79 1628.18 1632.45 1636.37 1685.42 1705.84 1708.11 1750.18 1752.99 1754.36 1778.05 1797.92 1829.66 1843.13 1869.45 1872.68 1876.70 1880.22 1881.93 1919.00 1919.60 2043.54 2048.72 2062.72 2073.71 2087.99 2124.67 2127.55 2136.16 2220.74 2264.26 2280.40 2281.55 2306.48 2309.27 2318.38 2343.50 2345.21 2363.52 2391.64 2407.98 2409.70 2444.84 2512.86 2516.13 2568.73 2570.88 2607.67 2608.68 2722.29 2834.68 2872.77 3687.75 4624.13 4686.09 4691.68 4720.44 4726.73 4755.33 4766.17 4807.93 4822.37 4832.15 4844.30 4852.08 4862.90 4897.33 4906.67 4911.64 4935.91 5538.15 0.423120 0.453683 0.454627 0.354107 -2323.605833 -2323.575270 -2323.574326 -2323.674846 3.371457D-04 MUNgauss RevisionA2.1 retrievium 09-Jun-2021 DUDE CCOC(=O)c1c(nc(s1)NC(=O)CSc2nc(c(c(n2)[O-])C#N)c3ccccc3)c4ccccc4 C59294707 RHF 6-31G(d) (6D,10F) C1 516.080023 |X|Y|Z| 68.767913 181.653830 18.449376 61.310853 27 6 7 16 21 4 2 |36.858105| |12.580244|36.858105| |8.054096|13.403500|73.516695| |5.268219|8.091051|25.488153|36.858105| |4.621189|7.201789|15.307770|15.979836|73.516695| |4.103913|5.239136|14.709176|12.973815|14.225264|36.858105| |3.183702|3.895357|9.339603|7.413962|11.051444|13.988607|36.858105| |2.792998|3.217651|7.440517|5.113526|7.717221|8.292613|13.909866|53.358707| |2.991649|3.324951|7.858229|4.952215|7.090930|7.898313|8.659207|20.140842|36.858105| |4.063205|4.523281|12.034168|6.838957|8.625648|10.866604|7.437870|10.125689|11.061488|388.023441| |2.574072|2.749096|6.138645|3.675740|5.515236|5.053447|5.462944|11.300369|13.924400|49.417291|53.358707| |2.538473|2.606287|5.686449|3.221582|4.847031|4.114224|4.093951|7.205732|7.763325|42.608313|18.759127|36.858105| |2.866830|2.866205|6.295645|3.405885|5.021895|4.228979|3.910222|6.347292|6.786103|48.050077|11.561728|15.974757|73.516695| |2.121510|2.160735|4.538124|2.581458|4.021284|3.149699|3.233194|5.540393|5.107227|28.963015|10.774264|12.630233|14.026501|36.858105| |2.006453|1.982729|4.052202|2.234769|3.510993|2.599551|2.572403|4.114504|3.659547|23.596117|6.463090|6.917914|11.367093|10.540909|388.023441| |1.694186|1.687949|3.389133|1.897703|3.047336|2.176954|2.209099|3.509073|2.947968|18.602845|5.048115|4.613997|7.290038|6.969093|75.707658|36.858105| |1.586676|1.563835|3.094738|1.716546|2.774554|1.930610|1.937382|3.002707|2.490881|16.286421|4.078847|3.633567|6.084087|4.816114|52.352805|14.363294|53.358707| |1.431235|1.417049|2.780575|1.552643|2.536373|1.733012|1.755019|2.700622|2.189127|14.254932|3.518992|2.992252|4.976365|3.831324|35.293347|8.492654|19.438459|36.858105| |1.375459|1.376565|2.705908|1.528916|2.511633|1.715073|1.763881|2.734122|2.181199|13.888850|3.519400|2.897602|4.687504|3.747703|30.737243|7.268866|10.933100|13.798891|36.858105| |1.457800|1.474177|2.929748|1.672906|2.739799|1.906628|1.989855|3.150324|2.510892|15.466712|4.167153|3.391536|5.260659|4.633591|34.344718|8.323910|9.246917|7.761342|13.029812|36.858105| |1.629557|1.646707|3.315012|1.887381|3.051616|2.184080|2.269137|3.661323|3.006171|18.243131|5.217843|4.468451|6.697028|6.914414|51.071623|14.786468|10.922978|6.967137|7.920802|13.787702|53.358707| |1.394119|1.421979|2.821189|1.627704|2.686690|1.855309|1.964565|3.112760|2.423797|14.733039|3.970757|3.090852|4.759673|4.045369|27.566965|5.604014|6.460961|5.336111|8.103583|15.754305|11.462204|73.516695| |1.247610|1.250747|2.437372|1.381131|2.289533|1.534248|1.582849|2.424194|1.900740|12.187524|2.996000|2.398830|3.922056|2.958904|23.205724|4.702557|7.012691|7.687756|13.297897|7.715535|7.006979|12.155957|36.858105| |1.161542|1.165535|2.257764|1.281241|2.136751|1.413463|1.459908|2.216509|1.720154|11.093592|2.670538|2.106245|3.469188|2.527225|19.417666|3.670512|5.406936|5.402755|7.405465|5.456508|5.414933|9.582053|16.712413|53.358707| |1.338288|1.314725|2.550156|1.414396|2.322545|1.555715|1.562149|2.362486|1.901811|12.676394|2.976462|2.499920|4.279157|3.021452|27.386962|5.308989|10.904212|12.730853|7.496832|4.929138|6.135538|6.932174|6.329937|6.920541|36.858105| |1.358972|1.323752|2.557055|1.406477|2.305475|1.536884|1.527333|2.290065|1.853252|12.583077|2.869610|2.429233|4.254587|2.856575|26.500130|4.628220|9.179003|7.660924|5.161532|3.900775|5.190977|5.674449|4.501854|5.268674|13.672656|36.858105| |1.270159|1.232001|2.357205|1.292680|2.130481|1.397320|1.383665|2.050724|1.646228|11.315476|2.504358|2.087552|3.697086|2.380214|21.210665|3.477196|6.217975|5.055703|3.898363|3.085291|4.076361|4.695269|3.681375|4.585296|7.895995|13.777836|36.858105| |1.182155|1.150418|2.192199|1.206734|1.999614|1.299895|1.292839|1.910337|1.519463|10.410020|2.297905|1.887336|3.321864|2.141035|18.446152|3.043196|5.230804|4.444162|3.655952|2.880663|3.699817|4.486034|3.666724|4.753391|6.825695|7.936515|13.736081|36.858105| |1.168796|1.144660|2.188078|1.211707|2.010620|1.311108|1.313451|1.951182|1.545575|10.462740|2.351062|1.919735|3.333997|2.207323|18.741754|3.213853|5.499870|5.013970|4.254265|3.223775|3.996465|5.026724|4.460601|5.842681|7.901405|6.892380|7.957991|13.770540|36.858105| |1.236486|1.216804|2.344533|1.303690|2.155394|1.424118|1.434335|2.153812|1.712859|11.437859|2.645135|2.174939|3.724428|2.570873|22.088313|4.055896|7.240494|7.525417|6.100133|4.197602|5.031438|6.298383|6.245841|7.531363|13.707851|7.956521|6.884186|7.929601|13.739723|36.858105| |2.769377|3.410531|7.457154|5.831781|10.551433|7.384245|12.816567|10.720679|5.359938|33.591243|5.503867|3.184284|5.365097|2.684072|15.552631|1.944144|2.346084|1.587541|1.611377|1.810954|2.748660|3.225911|1.467116|1.859032|1.423070|1.386848|1.265267|1.191245|1.213604|1.319625|36.858105| 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|2.105156|2.481141|4.996028|3.477161|6.600711|3.869562|5.072780|6.172555|3.485823|21.585462|4.089435|2.473826|4.104635|2.228177|13.169747|1.716398|2.090260|1.444078|1.488688|1.671454|2.468603|3.040632|1.379415|1.767573|1.300913|1.255393|1.152447|1.097999|1.127632|1.223561|7.899623|6.876717|7.951952|13.746528|36.858105| |2.369776|2.818558|5.924395|4.260389|7.734872|5.144158|7.700144|9.066529|4.642340|27.435005|5.161692|2.992465|4.921997|2.614560|15.068875|1.925931|2.318899|1.583745|1.625422|1.839249|2.764175|3.318542|1.487915|1.890818|1.415483|1.366267|1.246178|1.180921|1.211849|1.321412|13.675619|7.947619|6.892087|7.943382|13.774170|36.858105| |17.548098|8.893118|10.223832|4.269464|7.116382|3.392936|2.748450|3.308284|2.562437|23.493142|3.056526|2.219562|4.395680|1.895082|12.874564|1.551044|1.992814|1.330035|1.279112|1.347931|2.033016|2.297353|1.167570|1.485947|1.252335|1.273597|1.198141|1.119267|1.105090|1.163082|2.468594|2.495527|2.187861|1.957088|1.942531|2.146342|0.500000| |17.577330|8.852843|12.906814|4.898743|7.469896|4.033694|3.147310|3.836906|3.074664|29.943003|3.635917|2.671458|5.437900|2.222975|15.060084|1.772709|2.260898|1.491252|1.426997|1.510684|2.307907|2.557358|1.289372|1.629766|1.393903|1.413607|1.319694|1.228567|1.216021|1.287804|2.700655|2.614943|2.246685|2.035921|2.073800|2.350470|0.300477|0.500000| |17.576043|8.851755|12.903893|4.896628|7.470905|4.026766|3.132301|3.805053|3.044567|29.737412|3.597299|2.641350|5.375235|2.199409|14.902948|1.755479|2.240382|1.478545|1.415132|1.497194|2.285398|2.535250|1.280295|1.619586|1.382945|1.413023|1.319004|1.220541|1.201322|1.270681|2.692255|2.684512|2.290862|2.032948|2.034733|2.294107|0.300483|0.301144|0.500000| 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|2.297895|2.467953|5.375948|3.279053|5.084269|4.378007|5.057501|10.719781|9.547028|37.567222|25.986390|9.219999|10.836495|7.584780|31.555286|3.739588|4.060051|2.623855|2.692872|3.277630|5.542021|5.690025|2.301508|2.793228|2.195944|2.087816|1.818230|1.679417|1.733422|1.962275|4.004513|3.204248|2.731115|2.709145|3.142424|3.940825|0.056492|0.065784|0.065132|0.065346|0.064713|0.500000| |2.013457|2.066280|4.310632|2.481108|3.908892|3.014741|3.162959|5.452566|4.801238|26.611868|9.781224|8.952284|10.904903|17.606426|56.419026|6.633039|6.273797|3.812975|3.863000|4.960387|9.990174|7.878252|3.059704|3.554657|2.983921|2.741639|2.299030|2.106743|2.210303|2.594415|2.673999|2.278508|2.023187|2.024458|2.285875|2.677595|0.050245|0.058844|0.057195|0.055107|0.053753|0.211731|0.500000| |2.003668|2.056349|4.295187|2.473931|3.895189|3.014472|3.160732|5.440628|4.794619|26.633315|9.762291|8.955885|10.922848|17.601823|56.373616|6.600917|6.263386|3.806403|3.856549|4.932985|9.871058|7.833745|3.067736|3.569019|2.981748|2.817774|2.344915|2.107397|2.172148|2.532221|2.671456|2.322435|2.053398|2.022564|2.240058|2.606405|0.049983|0.057513|0.057971|0.053960|0.054339|0.211125|0.305798|0.500000| |1.446822|1.405614|2.726774|1.494536|2.436873|1.638793|1.620984|2.436419|1.990801|13.570781|3.098725|2.666111|4.705701|3.141374|30.317938|5.110478|10.181371|7.173845|4.884469|3.920360|5.488534|5.652642|4.070431|4.723348|8.947460|17.757882|8.914326|5.644293|4.965503|5.665826|1.460740|1.354962|1.249575|1.229444|1.306409|1.428926|0.037521|0.041767|0.042038|0.037237|0.037429|0.062105|0.081546|0.086310|0.500000| |1.272646|1.227891|2.339802|1.277000|2.104861|1.372959|1.351686|1.990710|1.599375|11.116831|2.412442|2.009778|3.601853|2.250539|19.955766|3.124197|5.377124|4.124855|3.292716|2.720851|3.669329|4.197673|3.103197|3.912254|5.629074|8.935010|17.701576|8.902124|5.651129|4.956585|1.235494|1.159883|1.080098|1.063269|1.120260|1.210444|0.033419|0.036667|0.036845|0.032699|0.032825|0.048343|0.059751|0.061644|0.215074|0.500000| |1.126623|1.094016|2.072986|1.139331|1.894140|1.219623|1.210415|1.776595|1.407069|9.705829|2.107671|1.717940|3.040580|1.919004|16.252228|2.604377|4.319252|3.552201|3.039182|2.480169|3.207859|3.939010|3.087952|4.101764|4.925877|5.642275|8.896855|17.697695|8.910028|5.638722|1.119732|1.051646|0.988180|0.980993|1.035276|1.109285|0.029749|0.032485|0.032288|0.029403|0.029258|0.042718|0.052457|0.052483|0.124031|0.214356|0.500000| |1.106380|1.085371|2.067057|1.146957|1.911112|1.236403|1.241115|1.836399|1.444725|9.783672|2.182371|1.762315|3.057738|2.006156|16.619416|2.800696|4.595000|4.086409|3.691376|2.895615|3.568112|4.641333|4.019273|5.522737|5.635112|4.961365|5.649803|8.912455|17.707630|8.932347|1.153487|1.075685|1.014396|1.016166|1.080726|1.156149|0.029146|0.031959|0.031482|0.029339|0.028971|0.044827|0.056285|0.054847|0.107727|0.124084|0.214552|0.500000| |1.213116|1.200313|2.315275|1.294484|2.145669|1.417162|1.436943|2.163961|1.709804|11.308893|2.644196|2.149916|3.640548|2.553108|21.247680|3.953073|6.636386|6.918537|6.538891|4.483673|5.141340|6.881504|7.346413|9.035757|8.904382|5.650867|4.961770|5.656295|8.952804|17.766703|1.327911|1.223905|1.149236|1.156493|1.242751|1.339349|0.031698|0.035102|0.034486|0.032427|0.031942|0.054988|0.073030|0.069915|0.124398|0.107652|0.124338|0.216778|0.500000| |3.059617|3.930853|8.178490|6.483715|13.678557|6.323378|6.941946|6.595412|4.007407|29.271780|4.310552|2.675142|4.698979|2.275489|13.770720|1.719463|2.112763|1.432734|1.440233|1.589202|2.391354|2.810783|1.320316|1.682132|1.302541|1.286499|1.184089|1.111773|1.121775|1.207689|8.916594|17.790836|8.949866|5.655106|4.959692|5.651699|0.076550|0.078747|0.083545|0.104891|0.117067|0.084712|0.061374|0.063433|0.037774|0.032406|0.029195|0.029619|0.033503|0.500000| |2.285292|2.775111|5.306778|3.704879|7.791271|3.619303|4.096203|4.574449|2.822181|19.565009|3.278951|2.081242|3.599676|1.856599|11.417873|1.472820|1.827334|1.260691|1.280714|1.406890|2.070899|2.524226|1.192636|1.535608|1.154146|1.133812|1.051230|0.996664|1.010047|1.082686|5.640534|8.939121|17.713970|8.911836|5.649090|4.961702|0.059617|0.059751|0.061803|0.077555|0.082190|0.066916|0.051040|0.052200|0.032971|0.028715|0.026283|0.026859|0.030206|0.216478|0.500000| |1.906682|2.236936|4.304506|2.910443|5.766611|3.005831|3.562835|4.301839|2.615382|17.167534|3.144564|1.983832|3.357053|1.814811|11.076171|1.458236|1.804111|1.256858|1.292501|1.429401|2.081357|2.600704|1.211735|1.566466|1.146673|1.113697|1.031746|0.985845|1.008097|1.084201|4.932850|5.641575|8.910563|17.706971|8.906021|5.646556|0.049898|0.051329|0.051272|0.063694|0.063589|0.066161|0.051081|0.051035|0.032126|0.027993|0.025971|0.026932|0.030509|0.124331|0.214665|0.500000| |1.912381|2.212194|4.398476|2.965151|5.547971|3.279292|4.136453|5.346915|3.125489|19.221787|3.799776|2.328510|3.839069|2.141192|12.713328|1.680511|2.050043|1.426156|1.479490|1.662968|2.433876|3.049475|1.378390|1.772155|1.285088|1.233512|1.133552|1.085068|1.119217|1.215170|5.631447|4.953634|5.648475|8.903549|17.713358|8.935763|0.049346|0.052751|0.051342|0.063092|0.060734|0.082289|0.061807|0.059800|0.035484|0.030520|0.028426|0.029888|0.034441|0.107633|0.124082|0.214448|0.500000| |2.299358|2.676640|5.663525|3.928805|6.829048|4.906522|7.182499|10.022578|5.089628|28.225300|5.802484|3.287371|5.288842|2.885086|16.291336|2.085320|2.486899|1.695283|1.747325|1.997052|3.018535|3.612063|1.591207|2.013762|1.503457|1.440975|1.307985|1.240707|1.279484|1.403115|8.924354|5.656230|4.964648|5.650922|8.928966|17.749731|0.057673|0.064398|0.061906|0.075230|0.071360|0.126280|0.083831|0.079165|0.041789|0.035131|0.032267|0.033890|0.039660|0.124312|0.107720|0.124190|0.215618|0.500000| 2321.627304 -12797.611542 4753.488821 -252.925719 -5975.421136 3651.392105 -2324.029032 2.001035 408B00000000001D 45AD331BA31B7744 452BFF250B9BC5C5 41F60E6DE0000000 3891B578BFFFFFFF 447531BE1404C8A3