Version2.2 2021-02-27T15:34:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)SCC2=C3[C@@H](C(=C(O[C@@H]3N=N2)N)C#N)c4ccccc4Cl C38903898 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)SCC2=C3[C@@H](C(=C(O[C@@H]3N=N2)N)C#N)c4ccccc4Cl C01[X(C21H17Cl1N4O1S1)] 129 C1 462 N#CC1=C(N)O[C@H]2C(=C(N=N2)CSc2ccc(cc2)C)[C@@H]1c1ccccc1Cl N#CC1=C(N)O[C@H]2C(=C(N=N2)CSc2ccc(cc2)C)[C@@H]1c1ccccc1Cl Cc1ccc(SCC2=C3[C@H](OC(=C(C#N)[C@H]3c4ccccc4Cl)N)N=N2)cc1 InChIKey=KZHFTJHIIJQOOG-NQIIRXRSSA-N InChI=1S/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18,21H,11,24H2,1H3/t18-,21+/m1/s1 InChI=1/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18,21H,11,24H2,1H3/t18-,21+/m1/s1 Cc1ccc(cc1)SCC2=C3[C@@H](C(=C(O[C@@H]3N=N2)N)C#N)c4ccccc4Cl C01[X(C21H17Cl1N4O1S1)] 129 C01 462 N#CC1=C(N)O[C@H]2C(=C(N=N2)CSc2ccc(cc2)C)[C@@H]1c1ccccc1Cl N#CC1=C(N)O[C@H]2C(=C(N=N2)CS[C]2[CH][CH][C]([CH][CH]2)C)[C@@H]1[C]1[CH][CH][CH][CH][C]1Cl C[C]1[CH][CH][C]([CH][CH]1)SCC2=C3[C@H](OC(=C(C#N)[C@H]3[C]4[CH][CH][CH][CH][C]4Cl)N)N=N2 InChIKey=KZHFTJHIIJQOOG-NQIIRXRSSA-N InChI=1S/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18,21H,11,24H2,1H3/t18-,21+/m1/s1 InChI=1/C21H17ClN4OS/c1-12-6-8-13(9-7-12)28-11-17-19-18(14-4-2-3-5-16(14)22)15(10-23)20(24)27-21(19)26-25-17/h2-9,18,21H,11,24H2,1H3/t18-,21+/m1/s1 2817.1938519214 -1954.7010985 1-A 12909.1534 106 356 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83580 -91.94260 -20.64618 -15.64634 -15.63538 -15.60768 -15.56225 -11.39356 -11.34899 -11.31318 -11.29348 -11.28914 -11.27510 -11.27268 -11.27035 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6939.3563 18159.0876 21758.6689 0.99995 -0.00922 -0.00428 0.00913 0.99974 -0.02105 0.00447 0.02101 0.99977 1 0.01248 0.00477 0.00398 0.26007 0.09939 0.08294 11.68 20.51 21.90 32.77 40.72 64.89 81.18 98.50 104.97 150.75 192.55 195.63 224.83 232.75 284.04 290.77 365.41 384.23 402.41 415.25 467.72 488.55 531.99 545.98 562.95 575.23 599.04 625.44 649.18 662.58 662.83 700.71 733.97 761.61 800.19 813.14 841.58 890.35 946.46 972.85 983.06 1007.40 1029.65 1057.77 1092.29 1109.35 1126.68 1142.00 1165.36 1211.03 1229.59 1253.07 1272.26 1290.00 1332.17 1343.25 1373.69 1395.02 1425.19 1448.32 1565.10 1569.28 1570.53 1591.88 1602.71 1604.19 1619.38 1625.02 1633.36 1636.43 1665.40 1688.12 1720.03 1729.02 1741.47 1744.70 1789.84 1845.58 1857.67 1863.96 1879.58 1883.48 1895.74 1907.31 1910.61 1922.83 1968.35 2019.15 2037.69 2056.42 2091.46 2134.68 2143.99 2176.60 2237.25 2254.74 2267.89 2314.19 2340.29 2349.89 2355.37 2376.37 2409.29 2529.34 2538.91 2550.78 2590.96 2600.46 2629.96 2653.01 2762.89 3689.26 4610.18 4656.31 4679.06 4690.41 4697.76 4725.29 4811.72 4825.91 4834.00 4850.86 4869.85 4873.06 4876.59 4888.93 4899.97 5507.06 5682.70 0.367124 0.390949 0.391893 0.307139 -1954.333974 -1954.310149 -1954.309205 -1954.393959 2.842663D-04 MUNgauss RevisionA2.1 retrievium 27-Feb-2021 DUDE Cc1ccc(cc1)SCC2=C3[C@@H](C(=C(O[C@@H]3N=N2)N)C#N)c4ccccc4Cl C38903898 RHF 6-31G(d) (6D,10F) C1 408.081161 |X|Y|Z| 94.883361 53.777773 31.847430 54.570226 23 6 7 8 16 19 2 1 1 |36.858105| |12.610412|36.858105| |7.541364|13.720999|36.858105| |5.007338|7.887496|13.744916|36.858105| |4.415981|6.795429|7.916628|13.728916|36.858105| |5.014025|7.886388|6.897316|7.958612|13.696843|36.858105| |7.553496|13.687097|7.984956|6.898710|7.918016|13.778517|36.858105| |3.123977|4.152686|4.700716|6.904073|10.676944|6.889495|4.699387|388.023441| |2.849857|3.629125|3.989331|5.282062|6.866237|5.427183|4.054057|73.891962|36.858105| |2.334422|2.837807|3.097728|3.890641|4.617421|3.878361|3.093577|49.495473|12.764897|36.858105| |2.063561|2.444070|2.591274|3.111534|3.652730|3.279193|2.686987|35.961059|7.338722|14.413414|36.858105| |1.957871|2.283383|2.343152|2.722348|3.225697|3.081874|2.561427|29.456323|5.454115|7.210992|12.669826|36.858105| |1.893579|2.180317|2.225393|2.539295|2.943611|2.846456|2.424140|25.421587|4.823850|6.017694|9.076663|17.592964|0.500000| |1.724139|1.978741|2.031826|2.330416|2.695140|2.579679|2.191134|24.285006|3.999844|5.157840|7.834125|12.441061|0.248642|36.858105| |1.635749|1.872030|1.951140|2.248054|2.547526|2.382579|2.037682|23.262566|3.678552|4.896071|6.950588|7.462280|0.166709|14.058808|36.858105| |1.687028|1.942791|2.064547|2.413766|2.697449|2.445414|2.085047|25.275661|4.039309|5.791093|7.902298|6.431585|0.148281|8.038614|14.280762|73.516695| |1.832762|2.130831|2.286356|2.707113|3.026105|2.694746|2.280028|28.666950|5.116014|8.522076|12.769693|7.477659|0.178721|7.013320|8.220839|24.174887|36.858105| |1.730574|1.985253|2.118369|2.458947|2.697659|2.440392|2.107514|24.169071|4.363826|6.483252|8.848979|6.527192|0.179836|6.204718|6.905896|16.642921|17.542276|0.500000| |1.912702|2.238704|2.471531|2.984253|3.236423|2.763978|2.343486|31.142111|5.346169|8.600025|8.154799|5.093574|0.126373|4.672485|5.370396|14.448757|13.094890|0.257475|53.358707| |2.177110|2.606788|2.932376|3.674416|4.026098|3.293436|2.729577|40.947542|7.607292|13.122917|8.434251|5.067900|0.124827|4.260138|4.496975|10.521341|8.727396|0.185878|21.255825|53.358707| |1.487205|1.681631|1.746259|1.984554|2.215670|2.091030|1.817862|19.640178|2.957820|3.690647|4.677491|4.988488|0.120343|7.913818|14.114764|15.346115|5.469822|0.137991|5.702972|4.839271|53.358707| |1.605299|1.815589|1.833968|2.059316|2.365771|2.330722|2.017975|20.329553|3.219216|3.802390|5.047746|7.482667|0.185231|13.338564|8.022931|9.325141|4.623376|0.121882|4.714785|4.406165|9.249740|36.858105| |1.508826|1.687135|1.688580|1.869252|2.129648|2.130069|1.873398|17.761326|2.748944|3.119358|3.897312|5.322432|0.140892|7.419929|5.617269|7.212787|3.630842|0.097855|3.908920|3.693514|7.410012|16.716187|53.358707| |2.146808|2.527646|2.524693|2.915422|3.605765|3.626572|2.945438|32.050573|5.566419|5.970568|7.479988|12.482738|0.249011|7.488265|5.179731|8.063556|4.925401|0.120746|5.365919|5.703830|5.415592|6.289978|6.820919|36.858105| |2.166544|2.563890|2.549995|2.957922|3.727138|3.787198|3.025469|34.009438|4.994703|5.147835|5.872691|7.536398|0.156355|6.335708|4.893679|7.603475|4.300083|0.102383|4.947174|5.258708|5.422857|5.673287|6.448149|13.678005|36.858105| |2.287707|2.694915|2.596301|2.938202|3.736447|4.071193|3.280014|31.117259|4.231059|3.999502|4.218300|4.997589|0.116612|4.407424|3.644172|5.831628|3.301982|0.081233|4.003206|4.303835|4.314232|4.305816|5.350927|7.862862|13.800756|36.858105| |2.410852|2.806665|2.620345|2.879372|3.627188|4.198402|3.494532|27.601268|3.952075|3.577919|3.705501|4.401359|0.110565|3.739531|3.082872|5.004797|2.918342|0.074086|3.571757|3.868038|3.673705|3.742263|4.800345|6.797405|7.960222|13.746567|36.858105| |2.392024|2.769629|2.599562|2.846315|3.526589|4.006434|3.391483|26.568539|4.221498|3.818170|4.016897|4.961611|0.132081|3.928558|3.142112|5.116129|3.084630|0.080002|3.712388|4.028975|3.662222|3.894481|4.938740|7.855455|6.910296|7.960981|13.793954|36.858105| |2.254211|2.628214|2.554148|2.866582|3.522513|3.736770|3.112281|28.361629|4.988004|4.788983|5.377730|7.436689|0.201349|5.127931|3.851391|6.204722|3.858514|0.100107|4.436035|4.788898|4.279032|4.826894|5.767020|13.706663|8.020000|6.912084|7.958926|13.740035|36.858105| |2.134686|2.432356|2.378594|2.613380|3.051277|3.172822|2.777171|23.493892|4.369509|4.284794|4.764584|6.066871|0.206689|4.337431|3.396699|5.633111|3.638711|0.100917|4.210650|4.488654|3.818941|4.097610|5.016557|6.935790|4.744698|4.227251|4.789479|7.108813|10.873334|448.794386| |17.532709|8.852606|6.098732|4.384691|3.969458|4.508557|6.439885|20.660014|2.775610|2.282525|2.030925|1.939461|0.052713|1.699001|1.602950|2.931102|1.801553|0.047677|2.542212|2.883044|1.979662|1.586862|2.034264|2.120527|2.104218|2.211159|2.365759|2.397474|2.261930|17.581414|0.500000| |17.563230|8.838658|5.711121|4.224800|3.953999|4.670451|6.970559|20.616166|2.614497|2.174207|1.950380|1.876048|0.050275|1.667147|1.578726|2.869663|1.734205|0.045447|2.440143|2.748381|1.966252|1.567550|2.018467|2.077206|2.122523|2.280722|2.417473|2.360185|2.185772|16.426586|0.302189|0.500000| |17.579940|8.836000|7.178924|4.726114|3.951473|4.178510|5.596377|20.602817|2.631158|2.194795|1.938942|1.823728|0.049012|1.621624|1.554348|2.868654|1.748385|0.045956|2.509838|2.844862|1.933711|1.507263|1.928830|1.968324|1.987796|2.074472|2.152671|2.133884|2.039880|15.613072|0.301963|0.301606|0.500000| |6.984623|8.914809|17.705103|8.945189|5.644540|4.963742|5.660922|27.709941|3.423489|2.772885|2.345027|2.116403|0.056265|1.859718|1.803749|3.409918|2.116645|0.054977|3.143494|3.680750|2.215385|1.684228|2.118977|2.238125|2.248827|2.270970|2.284258|2.277540|2.256073|17.180038|0.160842|0.145738|0.218312|0.500000| |4.086501|5.627173|8.915876|17.729403|8.926972|5.655434|4.966314|46.948497|5.155506|3.994922|3.143815|2.674976|0.069252|2.316379|2.277575|4.437233|2.813690|0.070830|4.377104|5.457624|2.741025|2.025806|2.491798|2.771743|2.797448|2.709375|2.606475|2.588879|2.668026|19.785849|0.101967|0.097548|0.112437|0.216077|0.500000| |4.091890|5.625024|4.965420|5.656417|8.915546|17.726982|8.925643|46.818184|5.404490|3.972520|3.474616|3.390628|0.085913|2.816262|2.547526|4.550937|2.789755|0.069830|3.778799|4.430176|3.030867|2.568142|3.196750|4.221594|4.542459|5.165468|5.459271|4.971606|4.411102|28.228812|0.105565|0.110659|0.096241|0.107721|0.124304|0.500000| |7.010325|8.905357|5.662377|4.963830|5.642427|8.952313|17.697389|27.686120|3.495405|2.766429|2.474109|2.423073|0.064206|2.091116|1.929728|3.461417|2.106991|0.054523|2.898995|3.312236|2.360640|1.960048|2.504688|2.823619|2.907245|3.243355|3.583235|3.453107|3.054331|21.901746|0.176315|0.205482|0.141573|0.124217|0.107725|0.216139|0.500000| |2.907090|3.674630|3.817819|4.754107|6.372945|5.800868|4.302452|56.015702|17.674351|8.942595|6.770659|5.870801|0.147712|4.089573|3.566356|6.602476|4.559423|0.111976|5.979439|7.604111|3.913445|3.383295|3.958522|6.711033|5.625089|4.849309|4.766115|5.391279|6.532515|44.125925|0.079773|0.074773|0.073063|0.090094|0.121848|0.171885|0.105678|0.500000| |2.994695|3.811440|4.353900|5.786145|6.671636|5.111234|4.047957|56.389077|17.605313|9.042774|5.764764|4.412761|0.115174|3.387021|3.185392|6.300861|4.507874|0.112298|6.788912|9.716408|3.571518|2.793457|3.304704|4.357140|3.907907|3.452537|3.338169|3.607406|4.141194|31.712804|0.081875|0.074599|0.077522|0.105251|0.162393|0.132127|0.095558|0.301093|0.500000| |1.429133|1.604996|1.650227|1.855390|2.072641|1.987935|1.741644|17.963339|2.691791|3.242806|4.041730|4.577971|0.113539|7.221820|9.391851|10.833661|4.427029|0.115648|4.744954|4.167773|26.054676|7.661828|9.000051|3.827611|3.857259|3.139579|2.695119|2.678467|3.089484|22.122703|0.038910|0.038756|0.037846|0.042731|0.051861|0.059196|0.046571|0.074145|0.066616|0.500000| |1.424018|1.603177|1.676206|1.900699|2.090136|1.955950|1.714161|18.375815|2.748538|3.420975|4.171033|4.181213|0.104137|5.867206|9.486408|14.494383|5.182610|0.134357|5.699867|4.704429|26.060050|5.088490|5.878188|3.377512|3.367047|2.758432|2.387905|2.385753|2.752586|20.221497|0.038671|0.038346|0.038012|0.043726|0.054092|0.057155|0.045304|0.073145|0.068989|0.311503|0.500000| |2.043745|2.410805|2.443089|2.860413|3.532202|3.449880|2.780421|33.792967|4.697770|5.185362|6.018978|7.061440|0.142382|6.939809|5.776440|8.847857|4.678398|0.107453|5.366338|5.550028|6.408699|5.889230|6.515833|8.948269|17.737295|8.962641|5.663010|4.972920|5.687477|31.382252|0.054737|0.055563|0.052721|0.060445|0.076761|0.110704|0.073425|0.135601|0.103119|0.123680|0.108516|0.500000| |2.234283|2.614107|2.517882|2.830787|3.548840|3.854800|3.156483|29.212331|3.697428|3.513855|3.634001|4.090703|0.096641|3.839674|3.344676|5.406561|2.984310|0.073334|3.705601|3.953575|4.106463|3.796376|4.830433|5.620191|8.946584|17.732265|8.900619|5.653632|4.973498|27.403073|0.059279|0.062564|0.056616|0.061473|0.072763|0.133281|0.087046|0.112273|0.085710|0.083317|0.073687|0.216619|0.500000| |2.449309|2.801143|2.554730|2.735702|3.381545|4.046414|3.516740|24.432019|3.373415|3.029480|3.079097|3.525869|0.090609|3.107538|2.646428|4.343727|2.513982|0.064453|3.139877|3.390290|3.233547|3.154767|4.155671|4.913209|5.651291|8.892279|17.724004|8.946031|5.657896|31.801787|0.066644|0.069506|0.060400|0.062030|0.068254|0.145217|0.103968|0.109797|0.081680|0.066263|0.059151|0.124334|0.213764|0.500000| |2.414369|2.736952|2.521802|2.687548|3.241976|3.754369|3.335898|23.209138|3.687423|3.302372|3.413024|4.061320|0.113293|3.308701|2.717065|4.480518|2.712737|0.071806|3.318420|3.592954|3.222765|3.323270|4.320896|5.623452|4.974221|5.649579|8.904020|17.751895|8.943885|55.090008|0.068302|0.066444|0.059455|0.061747|0.067582|0.125640|0.096934|0.128537|0.091375|0.065750|0.059131|0.107911|0.124034|0.214779|0.500000| 1953.077772 -10235.929084 3713.510289 -202.554158 -4771.895181 2817.194055 -1954.701126 2.000831 408AFFFFFFFFFFDB 4455987ED1124031 43DA13EB401609E4 41C451007FFFFFFD 37A16C2614EA07FF 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