Version2.1 2020-08-15T19:19:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 13-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)cc([nH]2)c3nc(cs3)C(=O)NCCc4c[nH]c5c4cccc5 C38909969 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)cc([nH]2)c3nc(cs3)C(=O)NCCc4c[nH]c5c4cccc5 C01[X(C22H18N4O1S1)] 132 C1 460 O=C(c1csc(n1)c1cc2c([nH]1)cccc2)NCCc1c[nH]c2c1cccc2 O=C(c1csc(n1)c1cc2c([nH]1)cccc2)NCCc1c[nH]c2c1cccc2 O=C(NCCc1c[nH]c2ccccc12)c3csc(n3)c4[nH]c5ccccc5c4 InChIKey=JZEZXZVSHGPQRG-UHFFFAOYSA-N InChI=1S/C22H18N4OS/c27-21(23-10-9-15-12-24-18-8-4-2-6-16(15)18)20-13-28-22(26-20)19-11-14-5-1-3-7-17(14)25-19/h1-8,11-13,24-25H,9-10H2,(H,23,27) InChI=1/C22H18N4OS/c27-21(23-10-9-15-12-24-18-8-4-2-6-16(15)18)20-13-28-22(26-20)19-11-14-5-1-3-7-17(14)25-19/h1-8,11-13,24-25H,9-10H2,(H,23,27)/f/h23H c1ccc2c(c1)cc([nH]2)c3nc(cs3)C(=O)NCCc4c[nH]c5c4cccc5 C01[X(C22H18N4O1S1)] 132 C01 460 O=C(c1csc(n1)c1cc2c([nH]1)cccc2)NCCc1c[nH]c2c1cccc2 O=C(C1=[CH][S][C](=N1)C1=[CH][C]2[C]([CH][CH][CH][CH]2)N1)NCC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 O=C(NCCC1=CN[C]2[CH][CH][CH][CH][C]12)c3csc(n3)C4=C[C]5[CH][CH][CH][CH][C]5N4 InChIKey=JZEZXZVSHGPQRG-UHFFFAOYSA-N InChI=1S/C22H18N4OS/c27-21(23-10-9-15-12-24-18-8-4-2-6-16(15)18)20-13-28-22(26-20)19-11-14-5-1-3-7-17(14)25-19/h1-8,11-13,24-25H,9-10H2,(H,23,27) InChI=1/C22H18N4OS/c27-21(23-10-9-15-12-24-18-8-4-2-6-16(15)18)20-13-28-22(26-20)19-11-14-5-1-3-7-17(14)25-19/h1-8,11-13,24-25H,9-10H2,(H,23,27)/f/h23H 2373.1805472577 -1533.7884021 1-A 20574.5354 101 359 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99647 -20.51979 -15.61131 -15.59899 -15.59039 -15.58044 -11.35052 -11.33506 -11.28899 -11.28152 -11.27973 -11.27336 -11.25915 -11.25907 -11.25688 -11.23617 -11.23589 -11.23495 -11.23456 -11.23164 -11.22650 -11.22642 -11.22500 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1719.86 1761.04 1779.83 1786.85 1787.69 1792.02 1867.22 1923.61 1932.24 1933.98 1952.26 1981.01 2000.33 2001.95 2016.79 2044.67 2071.90 2090.58 2093.19 2118.11 2158.63 2162.64 2237.47 2278.81 2279.02 2317.06 2336.54 2346.31 2364.21 2382.35 2391.17 2408.71 2447.40 2514.47 2519.13 2536.28 2563.76 2580.44 2616.28 2622.10 2782.11 4607.00 4671.67 4696.50 4764.64 4819.41 4829.11 4830.65 4841.31 4848.72 4858.20 4867.99 4874.67 4931.57 4942.45 5004.01 5607.51 5642.70 5646.82 0.387597 0.409277 0.410221 0.331742 -1533.400805 -1533.379125 -1533.378181 -1533.456660 2.632199D-04 MUNgauss RevisionA2.0 retrievium 15-Aug-2020 DUDE c1ccc2c(c1)cc([nH]2)c3nc(cs3)C(=O)NCCc4c[nH]c5c4cccc5 C38909969 RHF 6-31G(d) (6D,10F) C1 386.120133 |X|Y|Z| 130.172279 58.453954 14.589066 48.060317 27 6 7 16 22 4 1 |36.858105| |13.532780|36.858105| |7.852382|13.880621|36.858105| |6.923175|8.050692|13.637909|36.858105| |7.976738|6.875664|7.784655|13.592619|36.858105| 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|1.344757|1.439316|1.602737|1.653704|1.516753|1.373619|1.576918|1.774521|2.505586|0.056074|1.931812|3.017438|2.330677|2.061095|12.703795|2.804855|5.036576|4.395189|4.228023|5.073861|8.311478|8.540095|18.945117|0.250980|36.858105| |1.491555|1.608063|1.814710|1.880182|1.703621|1.526168|1.774291|2.027605|2.889698|0.065666|2.220551|3.543858|2.717732|2.338065|14.291406|3.338513|5.815833|5.512872|5.625665|7.204818|13.152688|8.526210|11.610171|0.165699|13.598107|36.858105| |1.566656|1.711442|1.941492|1.980406|1.767664|1.586004|1.813139|2.073881|3.025023|0.069513|2.223933|3.536210|2.614293|2.233506|13.989323|3.099208|5.200378|5.229618|4.977536|5.712082|7.269095|5.264205|7.306161|0.118790|7.898576|13.616777|36.858105| |1.460981|1.597102|1.789097|1.798127|1.612118|1.465443|1.635286|1.841370|2.692577|0.061161|1.941515|3.017609|2.212261|1.930025|12.323402|2.545289|4.316483|4.135360|3.714680|4.061320|5.004349|4.177439|6.328210|0.109392|6.930313|7.959967|13.853132|36.858105| |1.321982|1.430949|1.584458|1.596866|1.451163|1.328817|1.477279|1.646072|2.373838|0.053186|1.740466|2.673809|1.989671|1.766853|11.269586|2.286112|3.972870|3.598773|3.216984|3.534787|4.540491|4.187685|7.024899|0.126221|8.043192|6.859255|7.884412|13.572644|36.858105| |1.274139|1.367027|1.510876|1.539950|1.412410|1.290925|1.452828|1.618573|2.301356|0.051274|1.733655|2.667897|2.026154|1.810702|11.391433|2.365723|4.206033|3.667880|3.350157|3.784614|5.248148|5.293249|10.341809|0.184855|13.665674|7.785994|6.753158|7.867721|13.853694|36.858105| |17.721326|8.869725|5.626115|4.978653|5.655772|8.970330|4.045214|3.410490|5.014979|0.089350|2.706519|3.292537|2.080045|2.027922|16.880645|1.837666|2.954359|2.528511|1.657604|1.564689|1.412578|1.295264|1.652421|0.031763|1.252970|1.379552|1.446862|1.359321|1.237509|1.193111|0.500000| |8.871870|17.715551|8.992989|5.690940|4.953519|5.637334|3.629945|3.423775|5.636845|0.106086|2.741781|3.495126|2.166870|2.033599|16.240892|1.955963|3.101410|2.782371|1.837727|1.728273|1.563160|1.413110|1.810894|0.034574|1.394179|1.550406|1.660691|1.565752|1.404640|1.334504|0.215553|0.500000| |5.592764|8.908731|17.714928|8.816064|5.564455|4.879881|4.297209|4.607386|9.126137|0.186239|3.612372|4.785303|2.807867|2.512233|19.629773|2.525883|3.873703|3.714051|2.395202|2.208681|1.952415|1.723274|2.183292|0.041142|1.696499|1.933404|2.100538|1.939713|1.699835|1.605141|0.123699|0.215269|0.500000| |8.937928|5.609741|4.879597|5.604734|8.836045|17.710984|6.470899|4.557683|5.906309|0.098875|3.464062|3.936947|2.475331|2.494339|22.276782|2.100217|3.371211|2.800571|1.791892|1.680959|1.493664|1.374383|1.730854|0.033267|1.296000|1.430075|1.474992|1.366259|1.248009|1.218481|0.215351|0.123942|0.106272|0.500000| |4.350183|3.805161|4.133468|5.747131|8.477662|6.238442|17.782401|8.780876|7.941652|0.126823|6.450406|6.153899|3.774299|4.014926|43.559552|2.923404|4.607774|3.704361|2.256271|2.081106|1.791923|1.643324|2.023540|0.038683|1.494625|1.666714|1.686344|1.526017|1.391125|1.377006|0.102457|0.087055|0.096647|0.176099|0.500000| |2.024721|2.019263|2.274264|2.690280|2.711578|2.292824|3.342274|3.887953|4.408962|0.090211|5.475149|7.799495|8.811569|17.825384|54.814327|6.741319|12.536437|6.274161|3.639884|3.278987|2.671181|2.515021|2.908485|0.055352|2.033727|2.272582|2.135036|1.853769|1.718976|1.781718|0.050950|0.050749|0.061177|0.061976|0.094818|0.500000| |2.294213|2.489598|3.024804|3.430594|2.975778|2.450720|3.285619|4.287220|6.113066|0.152596|5.282783|11.086173|7.669832|4.981770|28.551245|9.493701|10.889503|26.092059|8.953458|6.202618|4.344023|3.475535|3.961743|0.070919|2.997869|3.764483|3.775548|3.021774|2.581221|2.565993|0.056430|0.063331|0.088208|0.062109|0.081838|0.117015|0.500000| |1.709749|1.814852|2.084105|2.269022|2.077644|1.804622|2.265591|2.687686|3.667368|0.083631|3.190008|5.468738|4.702153|3.778797|20.736103|7.281039|13.147804|12.558158|17.628505|8.855297|6.877794|5.693472|5.902324|0.102650|4.142812|5.100948|4.322871|3.386067|3.060494|3.279084|0.043320|0.047353|0.060235|0.047078|0.059357|0.102414|0.182149|0.500000| |1.847498|2.006528|2.345182|2.506757|2.220286|1.920847|2.360613|2.836318|4.071556|0.096463|3.235989|5.620248|4.304287|3.360976|19.701510|5.818273|8.937990|12.604750|17.584286|8.797744|6.891211|4.944311|5.582814|0.095159|4.404250|6.051148|5.842855|4.271014|3.557636|3.579044|0.046533|0.052626|0.069545|0.049355|0.060435|0.086958|0.227794|0.302996|0.500000| |1.810535|1.950863|2.259676|2.422308|2.172700|1.888351|2.318648|2.754852|3.895794|0.090418|3.140046|5.312902|4.114178|3.312941|19.514585|5.316939|8.508352|9.571682|8.854848|17.519107|8.919139|5.728864|6.001649|0.100630|4.606851|6.631985|5.984765|4.199751|3.513514|3.605762|0.045740|0.051138|0.066342|0.048769|0.059812|0.086599|0.178226|0.173990|0.210148|0.500000| |1.677225|1.770481|2.019910|2.200784|2.033357|1.773664|2.221575|2.609244|3.527768|0.079402|3.084820|5.160349|4.430841|3.689952|20.425021|6.320883|11.803732|9.520910|8.911392|17.574656|8.940436|7.038967|6.441064|0.110157|4.335147|5.466400|4.397999|3.363639|3.045391|3.315773|0.042606|0.046198|0.058038|0.046463|0.058580|0.101259|0.153235|0.214709|0.173974|0.303475|0.500000| |1.364663|1.431965|1.594077|1.696435|1.590333|1.425673|1.706102|1.928545|2.615701|0.057668|2.191088|3.446962|2.863793|2.583940|15.059567|3.654879|7.301655|5.237921|4.991381|6.462506|8.703317|17.782599|12.195885|0.212442|5.883454|5.792741|4.091442|3.383192|3.408533|4.176256|0.035212|0.037927|0.045805|0.037753|0.045642|0.073718|0.091598|0.151319|0.119946|0.138555|0.195678|0.500000| |1.716035|1.892709|2.176814|2.218771|1.950924|1.735240|1.994331|2.309449|3.423747|0.080054|2.466581|3.974012|2.872221|2.406432|15.146712|3.377757|5.477336|5.916227|5.454566|6.029609|6.448262|4.562160|5.907614|0.099021|5.612376|8.836499|17.702175|8.943927|5.616541|4.888420|0.043723|0.050862|0.066095|0.044484|0.051003|0.062893|0.123238|0.123786|0.185346|0.191855|0.126014|0.103132|0.500000| |1.493445|1.645530|1.841327|1.826128|1.626363|1.485068|1.631413|1.829664|2.708172|0.061594|1.900692|2.929696|2.110042|1.844654|11.963036|2.375598|3.981296|3.845796|3.318238|3.514723|4.032313|3.412151|5.013634|0.089565|4.981758|5.650198|8.958064|17.715413|8.879569|5.629572|0.038642|0.045126|0.055971|0.038321|0.042107|0.048896|0.079876|0.083597|0.106582|0.103328|0.082268|0.079583|0.215783|0.500000| |1.260089|1.363546|1.498633|1.499280|1.366301|1.260307|1.382545|1.527795|2.205919|0.049125|1.600814|2.431858|1.798785|1.612415|10.401644|2.033237|3.534842|3.156094|2.741221|2.950028|3.615325|3.421917|5.630205|0.106436|5.687781|4.944734|5.634972|8.878015|17.713028|8.978159|0.032912|0.037387|0.044663|0.032932|0.036226|0.043611|0.063407|0.073051|0.083664|0.081979|0.072199|0.080333|0.124019|0.215471|0.500000| 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