Version2.4 2021-05-29T03:43:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1ccccc1n2c(=O)c3ccccc3nc2SCc4cc(n5c(n4)nc(n5)N)[O-] C60059175 RHF 6-31G(d) (6D,7F) CC(C)c1ccccc1n2c(=O)c3ccccc3nc2SCc4cc(n5c(n4)nc(n5)N)[O-] C01[X(C23H20N7O2S1)] 153 C1 539 Nc1nc2n(n1)c([O-])cc(n2)CSc1nc2ccccc2c(=O)n1c1ccccc1C(C)C Nc1nc2n(n1)c([O-])cc(n2)CSc1nc2ccccc2c(=O)n1c1ccccc1C(C)C CC(C)c1ccccc1N2C(=O)c3ccccc3N=C2SCc4cc([O-])n5nc(N)nc5n4 InChIKey=SPFLHLJGPXPKLU-UHFFFAOYSA-M InChI=1S/C23H21N7O2S/c1-13(2)15-7-4-6-10-18(15)29-20(32)16-8-3-5-9-17(16)26-23(29)33-12-14-11-19(31)30-22(25-14)27-21(24)28-30/h3-11,13,31H,12H2,1-2H3,(H2,24,28)/p-1 InChI=1/C23H21N7O2S/c1-13(2)15-7-4-6-10-18(15)29-20(32)16-8-3-5-9-17(16)26-23(29)33-12-14-11-19(31)30-22(25-14)27-21(24)28-30/h3-11,13,31H,12H2,1-2H3,(H2,24,28)/p-1/fC23H20N7O2S/h31h,24H2/q-1 CC(C)c1ccccc1n2c(=O)c3ccccc3nc2SCc4cc(n5c(n4)nc(n5)N)[O-] C01[X(C23H20N7O2S1)] 153 C01 539 Nc1nc2n(n1)c([O-])cc(n2)CSc1nc2ccccc2c(=O)n1c1ccccc1C(C)C N[C]1[N][C]2[N][C]([CH][C](=O)N2[N]1)CS[C]1[N][C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][CH][CH][CH][C]1C(C)C CC(C)[C]1[CH][CH][CH][CH][C]1N2[C]([N][C]3[CH][CH][CH][CH][C]3C2=O)SC[C]4[CH]C(=O)N5[N][C](N)[N][C]5[N]4 InChIKey=JWPFUONHZFFTBF-UHFFFAOYSA-N InChI=1S/C23H20N7O2S/c1-13(2)15-7-4-6-10-18(15)29-20(32)16-8-3-5-9-17(16)26-23(29)33-12-14-11-19(31)30-22(25-14)27-21(24)28-30/h3-11,13H,12H2,1-2H3,(H2,24,25,27,28) InChI=1/C23H20N7O2S/c1-13(2)15-7-4-6-10-18(15)29-20(32)16-8-3-5-9-17(16)26-23(29)33-12-14-11-19(31)30-22(25-14)27-21(24)28-30/h3-11,13H,12H2,1-2H3,(H2,24,25,27,28)/f/h24H2 3396.6391875235 -1811.0930089 1-A 18536.3399 120 419 539 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.86904 -20.46766 -20.36869 -15.55950 -15.49356 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 7 6 16 6 6 6 6 7 6 7 7 6 7 7 8 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 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 14.00307 14.00307 15.99491 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 9644.7714 26199.3452 31931.0781 0.99999 -0.00293 0.00353 0.00289 0.99995 0.01008 -0.00356 -0.01007 0.99994 1 0.00898 0.00331 0.00271 0.18712 0.06888 0.05652 13.52 21.05 38.26 49.34 57.25 87.73 97.88 107.51 131.61 148.33 174.31 178.82 205.90 241.40 248.97 284.64 314.83 356.27 361.97 374.90 387.99 403.66 445.76 451.44 455.48 457.40 467.99 494.12 531.90 569.97 597.93 644.20 647.28 676.21 702.79 759.79 807.20 810.01 828.81 858.17 863.01 882.68 886.74 925.00 948.02 959.00 1007.28 1029.86 1050.50 1067.08 1072.88 1075.78 1130.12 1133.22 1164.07 1180.88 1217.60 1230.05 1238.07 1245.48 1246.23 1272.16 1291.13 1303.88 1317.96 1354.64 1384.55 1397.28 1423.97 1426.38 1462.02 1467.23 1503.84 1538.65 1555.87 1586.05 1596.57 1604.66 1608.24 1615.19 1628.28 1670.87 1682.57 1697.81 1728.92 1762.89 1764.10 1773.19 1776.22 1786.40 1813.85 1815.32 1842.08 1846.87 1895.12 1911.16 1918.18 1929.38 1943.53 1988.45 1992.90 2016.55 2049.36 2065.45 2069.90 2107.45 2129.26 2141.94 2173.14 2235.64 2265.80 2305.51 2316.87 2327.57 2339.01 2341.26 2354.79 2358.95 2370.32 2372.27 2381.63 2405.25 2454.37 2516.79 2523.65 2559.35 2563.95 2568.77 2606.38 2612.96 2623.78 2752.19 2789.65 4598.57 4610.63 4667.76 4676.70 4707.40 4724.12 4732.60 4739.99 4828.51 4828.90 4831.19 4852.96 4857.24 4866.98 4881.71 4888.18 4890.37 4901.81 5446.56 5598.66 0.438216 0.464473 0.465417 0.377773 -1810.654793 -1810.628536 -1810.627592 -1810.715236 2.939594D-04 MUNgauss RevisionA2.1 retrievium 29-May-2021 DUDE CC(C)c1ccccc1n2c(=O)c3ccccc3nc2SCc4cc(n5c(n4)nc(n5)N)[O-] C60059175 RHF 6-31G(d) (6D,10F) C1 458.139920 |X|Y|Z| 113.618500 66.057461 35.543627 64.374058 27 6 7 16 20 6 1 |36.858105| |12.402490|36.858105| |7.505830|12.409876|36.858105| |7.560897|12.504984|7.504374|36.858105| |6.039600|7.529710|6.197808|13.665162|36.858105| |4.311174|4.994708|4.351479|7.853352|13.794926|36.858105| |3.754439|4.393447|3.724611|6.772192|7.945992|13.750300|36.858105| |4.046565|4.965749|3.955367|7.859755|6.931350|7.995785|13.814005|36.858105| |5.372208|7.441203|5.199517|13.694827|8.024065|6.915105|7.934650|13.736784|36.858105| |4.849463|6.421903|4.618759|7.710890|5.124500|4.538383|5.154604|7.882051|13.193070|53.358707| |4.779407|5.411115|3.886244|5.832488|4.247925|3.825594|4.259641|5.888669|7.877945|18.611022|36.858105| |5.153292|5.226872|3.694491|5.763862|4.417837|4.004895|4.378000|5.704930|7.102688|11.465320|15.874922|73.516695| |3.795287|4.170956|3.276630|4.162014|3.245713|2.979151|3.275742|4.231680|5.108304|10.785426|13.016271|14.368105|36.858105| |3.351287|3.428694|2.772135|3.364688|2.760366|2.566858|2.780025|3.402822|3.888942|7.008995|7.669354|11.868995|13.617209|36.858105| |2.783478|2.853260|2.416813|2.765275|2.330319|2.186342|2.350875|2.800078|3.118608|5.400594|5.095873|8.022958|7.944978|13.894168|36.858105| |2.583248|2.738922|2.386688|2.644884|2.229453|2.094158|2.254553|2.686716|2.988130|5.231200|4.513470|6.772135|6.909161|7.955136|13.586767|36.858105| |2.762172|3.061948|2.675681|2.969828|2.453802|2.292850|2.486514|3.028291|3.427136|6.300307|5.093602|7.121324|7.923544|6.843412|7.888783|13.893095|36.858105| |3.329668|3.834008|3.200829|3.780878|2.988854|2.758234|3.029259|3.866317|4.584024|9.559483|7.758584|9.480431|13.715340|7.857032|6.817061|7.932580|13.574941|36.858105| |3.378004|4.171550|3.586552|4.205914|3.277143|3.015386|3.328505|4.321083|5.211648|11.042298|6.730961|8.405689|7.866978|5.153572|4.567356|5.222558|7.956447|13.837599|53.358707| |3.930380|5.229715|4.313947|5.658323|4.149053|3.760522|4.210367|5.837707|7.711931|18.676081|7.843287|9.615751|6.965384|4.609335|3.864086|4.066786|5.361149|8.341788|20.363539|36.858105| |3.508852|4.813010|4.546835|5.406050|4.310046|3.980782|4.357262|5.520978|6.517540|9.703474|4.763626|6.871612|4.237764|3.232163|2.859082|3.029624|3.780591|4.845061|9.788576|10.811773|388.023441| |2.769193|3.509928|3.492239|3.616413|3.067752|2.889749|3.109165|3.688218|4.081983|6.371902|3.674720|5.394357|3.661205|2.919669|2.737138|3.059815|3.918890|4.546704|9.144347|6.899617|74.165023|36.858105| |2.423511|3.003031|3.126602|3.126849|2.803708|2.699925|2.861235|3.210280|3.390396|4.884575|2.915875|4.477327|2.853914|2.377165|2.250948|2.473586|3.008563|3.345817|5.981306|4.631563|49.803916|12.597183|36.858105| |2.089146|2.503960|2.563757|2.633340|2.414414|2.385657|2.563264|2.833353|2.882318|4.142694|2.564755|3.994285|2.551931|2.175844|2.093490|2.311074|2.764809|2.972707|5.070536|3.779094|35.733982|7.671929|13.933311|36.858105| |1.870824|2.202163|2.294582|2.310573|2.180228|2.175534|2.301798|2.459324|2.466821|3.442434|2.175122|3.466985|2.147175|1.871762|1.807629|1.969168|2.289183|2.430062|3.970511|2.988207|27.282223|4.988087|7.817067|13.235747|36.858105| |1.929291|2.283112|2.451200|2.376076|2.271668|2.246085|2.319592|2.432883|2.466852|3.365023|2.114434|3.400212|2.055233|1.793442|1.718630|1.850973|2.135292|2.290438|3.727266|2.871191|26.882753|4.603260|7.252684|8.189309|13.719862|53.358707| |2.189285|2.650346|2.930448|2.729521|2.592160|2.507936|2.542818|2.673434|2.778393|3.753359|2.313428|3.704300|2.218577|1.913149|1.813775|1.944143|2.258269|2.467398|4.082322|3.222136|31.810830|5.284917|8.517751|7.082188|7.801415|19.011920|36.858105| |2.511026|3.141581|3.455754|3.219612|2.946779|2.791894|2.852597|3.099421|3.318377|4.574420|2.734527|4.283597|2.615469|2.202389|2.069998|2.233156|2.654508|2.964624|5.121508|4.111746|44.576644|7.947962|14.302247|7.913594|6.592991|10.943364|14.327901|53.358707| |2.108511|2.514239|2.857962|2.561408|2.495616|2.406560|2.377516|2.434787|2.529513|3.346147|2.094798|3.413318|1.993995|1.743133|1.651426|1.749881|1.997164|2.172473|3.497667|2.770761|26.095608|3.989198|5.422592|4.765687|5.403458|11.844747|14.387096|10.883205|53.358707| |1.843276|2.148669|2.384954|2.206072|2.171463|2.134644|2.130271|2.163732|2.203794|2.925956|1.864668|3.061215|1.790199|1.584984|1.513935|1.604587|1.812970|1.943830|3.075759|2.397736|21.694676|3.355700|4.477648|4.400259|5.577816|12.577161|9.153437|7.650500|19.304368|36.858105| |1.752339|2.035504|2.202605|2.109788|2.058617|2.047404|2.086475|2.141101|2.155202|2.900082|1.854391|3.028849|1.798084|1.593113|1.530916|1.634192|1.851994|1.970052|3.122516|2.402536|21.577481|3.471299|4.785722|5.217738|7.763775|18.874750|8.514234|7.389960|11.483676|14.704390|53.358707| |1.700567|1.946229|2.169974|1.986078|1.984881|1.955023|1.926697|1.928250|1.958396|2.580784|1.669499|2.774610|1.601194|1.434745|1.373114|1.444694|1.610691|1.716691|2.664369|2.071010|18.102049|2.715322|3.388095|3.337802|4.039734|7.603098|5.582868|5.547447|10.934033|13.733670|11.062280|53.358707| |1.682020|1.944499|2.007001|2.042430|1.945100|1.960727|2.081891|2.204905|2.183141|3.045373|1.963699|3.160311|1.952523|1.728122|1.683087|1.830858|2.097533|2.191210|3.486798|2.590114|22.474127|3.927981|5.332841|8.041850|15.776998|11.383493|5.385278|6.330812|5.814077|4.719962|9.150420|5.010922|73.516695| |17.529743|8.791934|6.881075|5.502120|4.583005|3.486591|3.111194|3.352752|4.293586|5.659331|4.192580|7.783683|3.569991|3.234573|2.754439|2.571386|2.722894|3.195849|4.354190|3.571698|22.727288|2.638100|2.314930|2.000146|1.797830|2.528091|2.106346|3.274670|2.775531|1.785343|2.305215|2.252284|2.879713|0.500000| |17.580502|8.765244|5.469431|6.948267|5.508552|4.209944|3.830744|4.230707|5.551733|7.031041|5.587597|11.772056|4.267921|3.840242|3.081876|2.771013|2.910760|3.539671|4.699736|3.972428|23.918401|2.668828|2.312847|2.020884|1.802497|2.496362|2.051162|3.192860|2.664115|1.730445|2.264514|2.170751|2.901421|0.300515|0.500000| |17.535587|8.741451|6.786392|6.765299|6.478103|4.566647|3.759237|3.812962|4.735377|5.518577|3.936899|7.672580|3.182337|2.867803|2.427735|2.262492|2.401091|2.835730|3.949130|3.362749|22.401930|2.508789|2.255376|1.962407|1.783085|2.521976|2.097486|3.217053|2.789909|1.801022|2.316915|2.284383|2.863104|0.301610|0.301130|0.500000| |8.963963|17.600727|8.985489|8.976855|5.613204|4.190473|3.972420|4.762420|7.280679|10.572124|6.504226|10.173102|5.109226|4.007738|3.298479|3.197594|3.659597|4.749025|7.059691|6.482050|37.982927|3.940732|3.214840|2.656357|2.290218|3.188083|2.709979|4.464747|3.429312|2.153526|2.806009|2.629607|3.583162|0.216176|0.213629|0.173981|0.500000| |6.808658|8.721629|17.545382|6.668174|6.615610|4.581341|3.704703|3.712072|4.584117|5.304385|3.366827|5.891913|2.843094|2.465484|2.163631|2.121085|2.339467|2.748001|4.123103|3.591507|27.416545|3.025647|2.808685|2.352448|2.150934|3.155394|2.749275|4.264007|3.743040|2.318329|2.888781|2.919988|3.374252|0.169963|0.139206|0.201200|0.174026|0.500000| |5.464467|8.749800|17.584343|6.885417|5.741954|4.289901|3.785892|4.062208|5.239166|6.409349|3.765822|6.147802|3.231233|2.688401|2.371482|2.391287|2.737057|3.278757|5.237579|4.715793|39.347309|4.138765|3.738532|2.959750|2.626225|3.874400|3.516389|5.830759|4.626413|2.750350|3.425881|3.341559|4.009131|0.140488|0.122444|0.139191|0.212951|0.301230|0.500000| |6.860044|8.815482|17.536962|5.487149|4.646064|3.505944|3.095781|3.305579|4.214298|5.478621|3.558505|6.003917|3.137048|2.709683|2.402389|2.383862|2.649749|3.094044|4.618130|3.874434|28.072916|3.261568|2.920841|2.416174|2.173113|3.156402|2.754735|4.378946|3.682041|2.272372|2.854806|2.836676|3.397275|0.206369|0.140628|0.167885|0.218147|0.302243|0.301206|0.500000| |6.218925|7.026810|6.622762|8.921722|17.727368|8.982787|5.663257|4.983154|5.682240|5.640197|3.593697|6.679781|2.863607|2.495330|2.140753|2.051286|2.234482|2.659918|3.924308|3.514853|26.215588|2.766164|2.577049|2.228034|2.043561|2.935894|2.470937|3.760290|3.312640|2.118231|2.698987|2.673239|3.252983|0.133738|0.147230|0.208339|0.141450|0.227473|0.160224|0.138311|0.500000| |3.715918|4.088227|3.779097|5.615046|8.944307|17.709823|8.907605|5.667825|4.973336|4.917165|3.160386|5.913317|2.555609|2.254905|1.952917|1.873987|2.030173|2.386660|3.515833|3.114651|23.727827|2.545721|2.439972|2.189687|2.037704|2.885066|2.346910|3.468116|3.122257|2.059616|2.676004|2.605532|3.295479|0.086025|0.100101|0.113039|0.096432|0.114674|0.103259|0.086935|0.217424|0.500000| |3.116795|3.520755|3.095739|4.900040|5.643714|8.884940|17.724682|8.932506|5.644242|5.699866|3.618007|6.620143|2.909223|2.527752|2.174448|2.091476|2.284991|2.719273|4.022722|3.594334|26.673179|2.828079|2.663222|2.451091|2.233533|3.040571|2.399290|3.583600|3.062466|2.052948|2.762185|2.542133|3.641017|0.073783|0.088801|0.087377|0.090447|0.086282|0.087916|0.073451|0.124382|0.213782|0.500000| |3.426164|4.066220|3.339534|5.628185|4.983518|5.663193|8.916311|17.730387|8.961264|10.009718|5.834007|9.680671|4.413600|3.546237|2.936586|2.834100|3.206289|4.083466|6.158867|5.872486|37.707306|3.739166|3.225660|2.922285|2.510337|3.299011|2.604782|4.091384|3.183031|2.107115|2.887489|2.545357|4.038750|0.081574|0.100888|0.088994|0.113615|0.086532|0.096201|0.080192|0.108056|0.124206|0.214519|0.500000| |3.461912|3.385144|2.703640|3.350125|2.794885|2.607616|2.804406|3.369786|3.797861|6.414521|7.131081|13.247098|8.935527|17.746239|8.909065|5.633485|4.939302|5.630707|5.698142|3.997248|20.863871|2.598918|2.166736|1.989544|1.735214|2.280404|1.787402|2.771586|2.240074|1.500787|2.044189|1.862603|2.859526|0.092023|0.114190|0.082984|0.106397|0.067832|0.071592|0.073141|0.070461|0.063912|0.070978|0.096294|0.500000| |2.533336|2.534754|2.175821|2.454911|2.113975|1.996052|2.129806|2.479786|2.713839|4.492804|4.132080|6.910845|5.639939|8.948603|17.720753|8.851305|5.630980|4.923226|4.942889|3.182286|17.530596|2.372730|1.998728|1.877294|1.644105|2.133945|1.645902|2.523936|2.057384|1.395163|1.919042|1.735186|2.743306|0.070192|0.077981|0.062275|0.079570|0.054833|0.058943|0.060413|0.054513|0.050095|0.055260|0.071912|0.213511|0.500000| |2.278568|2.395384|2.136280|2.308797|1.983999|1.875040|2.005897|2.342789|2.563801|4.319546|3.596539|5.588824|4.969652|5.660374|8.875099|17.703469|8.990604|5.642945|5.748137|3.382131|18.926666|2.764734|2.289512|2.172623|1.871898|2.387912|1.825649|2.818556|2.245632|1.525482|2.122073|1.877745|3.123735|0.063558|0.067176|0.056186|0.076337|0.053248|0.059607|0.059714|0.051212|0.047120|0.052206|0.068500|0.123914|0.214255|0.500000| |2.514333|2.818864|2.547288|2.733410|2.293045|2.153391|2.325562|2.788418|3.110579|5.504436|4.152607|5.964782|5.655043|4.938719|5.606897|8.899753|17.742232|8.926453|10.002316|4.933445|26.707722|4.229098|3.233571|3.006746|2.461626|3.085620|2.377433|3.806947|2.832365|1.895088|2.656662|2.277987|4.010621|0.069232|0.072113|0.061461|0.092382|0.062054|0.073630|0.070412|0.058406|0.053374|0.059813|0.081911|0.107331|0.123575|0.214639|0.500000| |2.567938|3.155950|3.036381|3.295006|2.810875|2.701697|2.977739|3.578121|3.842338|6.212260|3.712945|5.401466|3.847669|3.072550|2.924573|3.345290|4.390267|4.972043|10.029544|6.732381|56.489159|17.689634|8.821040|7.361653|4.731996|5.561737|4.337551|7.823565|4.595435|2.972084|4.295937|3.332181|6.950290|0.067955|0.070227|0.064631|0.098707|0.074076|0.096181|0.079358|0.070070|0.066335|0.076476|0.105019|0.074909|0.069947|0.084016|0.135463|0.500000| |2.844527|3.590890|3.641689|3.494537|2.931675|2.691373|2.821744|3.311857|3.795115|6.041663|3.605709|5.292258|3.691753|2.967878|2.818578|3.196103|4.128353|4.669955|9.164378|6.389159|56.616115|17.634382|8.897514|5.998706|4.308648|5.628695|4.841898|9.612796|5.198043|3.187874|4.390869|3.570678|6.191051|0.076923|0.075442|0.070771|0.114955|0.085956|0.119499|0.097631|0.074796|0.066211|0.070884|0.091577|0.072852|0.067763|0.080554|0.126137|0.300976|0.500000| 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