Version2.4 2021-05-21T15:18:31Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=NC(=C([C@@H]1S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c4nc(no4)C5CC5)C C65194497 RHF 6-31G(d) (6D,7F) CC1=NC(=C([C@@H]1S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c4nc(no4)C5CC5)C C01[X(C19H19N4O5S1)] 138 C1 477 CC1=NC(=C([C@@H]1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2)c1onc(n1)C1CC1)C CC1=NC(=C([C@@H]1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2)c1onc(n1)C1CC1)C CC1=NC(=C([C@@H]1[S](=O)(=O)[N-]c2ccc3OCCOc3c2)c4onc(n4)C5CC5)C InChIKey=DTLGWISYZNMZKO-QGZVFWFLSA-N InChI=1S/C19H19N4O5S/c1-10-16(19-21-18(22-28-19)12-3-4-12)17(11(2)20-10)29(24,25)23-13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9,12,17H,3-4,7-8H2,1-2H3/q-1/t17-/m1/s1 InChI=1/C19H19N4O5S/c1-10-16(19-21-18(22-28-19)12-3-4-12)17(11(2)20-10)29(24,25)23-13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9,12,17H,3-4,7-8H2,1-2H3/q-1/t17-/m1/s1 CC1=NC(=C([C@@H]1S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c4nc(no4)C5CC5)C C01[X(C19H19N4O5S1)] 138 C01 477 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501.93 554.32 591.95 619.56 641.82 691.48 710.10 728.36 731.78 750.79 781.87 791.05 822.25 848.83 884.02 943.55 989.93 1007.60 1011.85 1021.73 1090.39 1115.98 1125.20 1148.47 1183.42 1202.93 1242.84 1279.18 1297.38 1307.34 1309.46 1356.95 1381.57 1409.43 1420.32 1435.87 1487.83 1514.40 1516.79 1521.90 1553.74 1569.64 1572.09 1611.28 1647.56 1656.88 1689.42 1701.85 1714.64 1721.27 1746.75 1749.68 1751.80 1763.73 1771.51 1802.35 1806.97 1810.44 1831.00 1857.86 1893.22 1901.40 1906.67 1909.02 1938.47 1947.03 1994.79 2005.78 2038.14 2042.73 2059.31 2102.07 2119.43 2135.81 2214.48 2250.29 2251.40 2253.69 2292.00 2309.65 2312.75 2316.15 2331.31 2334.24 2345.61 2376.74 2384.46 2401.49 2414.61 2504.43 2542.00 2587.02 2614.84 2620.85 2678.39 4594.60 4607.75 4615.20 4641.97 4684.93 4703.41 4707.25 4731.72 4743.28 4763.08 4766.82 4774.90 4808.90 4838.27 4838.61 4880.15 4887.83 4903.15 4908.67 0.396127 0.420521 0.421465 0.337126 -1719.641977 -1719.617583 -1719.616639 -1719.700978 2.828744D-04 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|3.653541|3.566746|4.066594|2.875473|3.266431|4.022571|0.107157|44.339556|10.377860|9.852994|10.413499|13.529453|36.858105| |3.007050|2.874286|3.375636|2.384276|2.641530|3.127850|0.084902|30.547686|7.445015|7.153487|6.959556|7.855125|13.803390|36.858105| |2.862662|2.655039|3.115370|2.172984|2.381738|2.831117|0.078938|25.742222|6.130200|5.954016|6.177268|6.745822|7.907012|13.787161|36.858105| |3.223338|2.903413|3.332143|2.288743|2.515574|3.080195|0.088196|27.096012|6.188507|6.050698|7.109408|7.843687|6.896808|8.013051|13.749750|36.858105| |4.066363|3.624310|3.991242|2.712111|3.037250|3.925388|0.114197|35.387532|7.584599|7.439880|10.980167|13.608399|7.965980|6.932605|7.926338|13.801659|36.858105| |2.869208|2.556736|2.981427|2.041818|2.212712|2.658181|0.077210|21.924635|5.047991|4.971209|5.495828|5.206701|4.611520|5.230117|7.941130|13.912035|8.074060|73.516695| |2.443017|2.199377|2.623760|1.806822|1.933811|2.261025|0.064667|18.521662|4.403320|4.278214|4.371666|4.011370|3.882596|4.686368|7.082538|8.175971|5.308100|24.217045|36.858105| |2.230891|2.065921|2.488645|1.742923|1.878562|2.162649|0.061322|18.139828|4.333611|4.317590|4.148983|3.859911|4.048902|5.321295|8.229687|7.074570|4.690578|14.160391|12.565425|36.858105| |2.399077|2.235095|2.684034|1.881962|2.034681|2.350207|0.065513|20.488117|4.984567|4.857384|4.649584|4.532476|5.203522|7.977508|13.812194|7.885284|5.184785|12.009106|7.999168|13.657399|73.516695| |3.700626|5.112880|7.033082|7.627529|13.123541|7.258280|0.179141|39.015386|8.190674|11.071744|5.546822|3.241978|2.995661|2.470482|2.224041|2.315930|2.731904|3.645081|1.808361|1.784069|3.420081|36.858105| |3.056363|3.996764|5.785842|6.101915|7.694333|4.994655|0.124856|30.315394|6.920983|8.748744|4.466160|2.749024|2.631612|2.224031|1.999373|2.046732|2.350703|3.247535|1.637755|1.630837|3.126547|14.767837|53.358707| |2.642873|3.290239|4.581404|4.384952|5.441943|4.109730|0.110118|26.233532|5.818929|7.920545|4.075817|2.569046|2.470752|2.122033|1.923045|1.965588|2.233060|3.142589|1.589013|1.593253|3.030492|9.227369|19.007264|36.858105| |2.735135|3.367447|4.492505|4.127559|5.385488|4.385957|0.124843|27.807702|5.826464|8.593273|4.451027|2.776125|2.615373|2.236714|2.043455|2.114064|2.425839|3.382409|1.692267|1.692715|3.198685|8.796405|11.659822|14.872366|53.358707| |3.398523|4.394742|5.671076|5.332866|8.033003|6.347653|0.184189|36.377070|7.141647|11.015214|5.606048|3.300218|3.002412|2.494386|2.272572|2.389644|2.826249|3.780848|1.861327|1.839753|3.491592|14.527153|11.974990|9.135611|18.855477|73.516695| |2.208035|2.650357|3.729371|3.413036|3.901043|3.134092|0.084221|20.878672|4.817745|6.170586|3.352084|2.186267|2.146502|1.888193|1.718605|1.736700|1.931204|2.802741|1.436948|1.451442|2.752129|5.459931|10.424952|12.878492|10.651368|9.598367|36.858105| |1.953119|2.280501|3.158677|2.773870|3.135073|2.663678|0.073733|17.945772|4.104673|5.254774|2.997576|1.988751|1.950803|1.745123|1.608155|1.627187|1.790173|2.654646|1.366916|1.384570|2.599695|4.110399|6.757801|7.362237|8.722725|7.863375|12.703225|36.858105| |1.994705|2.331429|3.210030|2.819847|3.221171|2.747598|0.074474|19.346115|4.476276|5.850629|3.162983|2.117192|2.120043|1.889707|1.714263|1.710997|1.876186|2.760224|1.425075|1.457350|2.766416|4.222028|7.109161|7.393043|8.248498|7.791929|12.653476|12.770115|36.858105| |3.896618|5.369681|10.471662|12.766067|7.402099|5.054945|0.117795|27.046776|6.950202|6.321225|4.182718|2.558463|2.392943|2.044140|1.873992|1.947980|2.242060|3.134261|1.587411|1.540916|2.943237|5.972143|7.971241|4.211300|5.068918|7.729532|3.477138|2.793461|2.806900|36.858105| |17.598720|9.011706|10.207679|4.866286|4.341820|5.398045|0.135804|30.955378|8.020344|5.907710|6.036285|3.651627|3.091846|2.634912|2.534068|2.813687|3.394020|4.565019|2.236550|2.039505|3.868448|3.273343|3.802547|2.417886|3.354076|5.299119|2.056313|1.825570|1.853344|3.837949|0.500000| |17.595427|9.002521|8.448210|4.585306|4.545856|6.352494|0.153819|43.697613|11.667894|7.449848|9.154010|5.350598|4.312678|3.484831|3.272550|3.663210|4.667865|5.629454|2.689628|2.455392|4.787800|3.449741|3.945929|2.524110|3.540882|5.655174|2.130946|1.887210|1.956118|3.498573|0.298421|0.500000| |17.579118|8.920879|8.132519|4.496898|4.562820|6.552881|0.187161|36.865062|8.308778|6.823511|8.312865|4.664986|3.606029|3.005410|2.944166|3.437621|4.444469|5.539312|2.594010|2.327075|4.370551|3.503054|3.913225|2.556162|3.688635|5.989145|2.137043|1.920339|1.942540|3.419177|0.297768|0.303924|0.500000| |3.565420|3.647176|4.242123|3.070932|3.514754|4.190306|0.107369|49.367164|12.458985|11.609205|9.340899|8.835356|17.763446|8.990663|5.654479|4.968369|5.646467|6.508751|3.204191|3.373412|7.515904|3.252271|3.928682|2.680063|3.798499|5.670804|2.325490|2.082493|2.303651|2.560774|0.084417|0.115786|0.094726|0.500000| |2.655154|2.579010|3.102102|2.217173|2.434020|2.789398|0.074927|26.645671|6.743519|6.481442|5.616722|5.601709|8.922360|17.705333|9.004681|5.692338|4.981999|7.511077|4.064322|4.855736|13.086396|2.310162|2.886225|2.031045|2.879477|4.117571|1.833985|1.698257|1.855664|1.934854|0.065819|0.084443|0.072744|0.216691|0.500000| |4.357105|3.766664|4.098960|2.747466|3.059988|4.010076|0.121512|32.892757|6.922893|6.865401|10.142631|8.898812|5.651386|4.985092|5.657582|8.987220|17.742919|13.222185|4.852534|4.072451|7.471427|2.727705|3.165449|2.212369|3.298456|5.062998|1.904852|1.773462|1.832142|2.261850|0.100571|0.133384|0.140953|0.123808|0.108055|0.500000| |2.244190|2.027415|2.438045|1.683431|1.795280|2.078891|0.059959|16.592099|3.923890|3.869708|3.858968|3.390834|3.233355|3.741437|5.133066|5.924558|4.370737|16.909452|17.586613|8.820298|10.184302|1.688924|2.089217|1.497955|2.175848|3.106371|1.360831|1.303584|1.349978|1.489568|0.057633|0.067389|0.066696|0.076206|0.092636|0.117718|0.500000| |2.477718|2.199176|2.635392|1.796910|1.899933|2.216191|0.062580|18.085402|4.409752|4.114050|4.210415|3.817862|3.741933|4.487685|6.407408|6.955194|4.866774|16.551607|17.516618|8.905938|12.898290|1.760143|2.176976|1.538955|2.210972|3.181108|1.394005|1.319380|1.376775|1.583881|0.063677|0.076646|0.072276|0.086901|0.110105|0.123936|0.299771|0.500000| |2.155065|2.024432|2.439649|1.726273|1.878146|2.153954|0.061745|17.994582|4.208348|4.374398|4.109042|3.771574|3.906097|4.951471|7.084754|6.473205|4.547841|12.830212|8.897231|17.505310|16.546924|1.804981|2.244766|1.627563|2.373183|3.350722|1.483904|1.425473|1.498363|1.526439|0.054500|0.065029|0.062858|0.091218|0.125638|0.111407|0.212740|0.174193|0.500000| |2.009369|1.866946|2.277441|1.598034|1.707285|1.937103|0.054625|16.017819|3.885781|3.835811|3.563216|3.204773|3.398128|4.348890|5.919925|5.115309|3.733372|10.164150|8.833464|17.583014|16.897908|1.627726|2.044382|1.469178|2.110555|2.970037|1.350187|1.292036|1.359369|1.428096|0.051675|0.061093|0.057796|0.081499|0.116877|0.092642|0.210424|0.213254|0.299538|0.500000| |2.146198|2.574752|3.712090|3.415100|3.721722|2.951316|0.078014|19.493093|4.632220|5.577635|3.127117|2.046595|2.016802|1.782493|1.624118|1.637686|1.813508|2.650771|1.366115|1.376601|2.612447|4.936942|9.769395|8.904232|7.855007|8.062611|17.731102|8.598145|8.622297|3.665857|0.056207|0.057459|0.057132|0.060773|0.048283|0.049706|0.035950|0.037030|0.038874|0.035719|0.500000| |1.792270|2.070373|2.894827|2.511242|2.755391|2.360388|0.065223|15.850203|3.683633|4.529278|2.679456|1.791982|1.761316|1.591128|1.475006|1.491081|1.628449|2.449819|1.269238|1.284164|2.402453|3.463238|5.635615|5.495070|6.553322|6.438153|8.617109|17.700412|8.594036|2.587434|0.047010|0.048065|0.048916|0.051994|0.043169|0.044914|0.033740|0.034127|0.036652|0.033452|0.212048|0.500000| |1.983739|2.304986|3.145815|2.732427|3.139537|2.723263|0.077132|18.220596|4.078697|5.348905|3.093807|2.047265|1.986630|1.777242|1.649004|1.680882|1.855120|2.751238|1.409770|1.424965|2.660255|4.109768|6.311305|6.899941|9.754609|8.425188|8.630042|17.732413|8.621140|2.685281|0.051231|0.053043|0.054820|0.058326|0.047729|0.051353|0.037450|0.037605|0.040967|0.036826|0.171526|0.291987|0.500000| |2.060268|2.397694|3.235494|2.810572|3.293228|2.882566|0.078657|20.938347|4.757014|6.571317|3.423432|2.303531|2.321081|2.061287|1.857810|1.846981|2.026863|2.959636|1.523045|1.567374|2.985053|4.309786|6.822996|6.960365|8.750902|8.294311|8.620851|8.619689|17.728475|2.708327|0.052628|0.056551|0.056002|0.070343|0.056226|0.054615|0.039962|0.040663|0.044990|0.040445|0.172159|0.170903|0.211681|0.500000| |1.847809|2.136260|2.963162|2.570257|2.856451|2.461444|0.066114|17.551748|4.163169|5.206684|2.886039|1.957399|1.983624|1.786905|1.619914|1.604140|1.741579|2.594396|1.350578|1.386266|2.635501|3.578427|5.987354|5.518861|6.214347|6.374347|8.590953|8.583279|17.705614|2.606261|0.048072|0.050631|0.049739|0.060038|0.049203|0.047056|0.035554|0.036378|0.039471|0.036117|0.212822|0.209847|0.170874|0.291940|0.500000| |3.760850|4.928779|9.574629|8.992393|5.826169|4.419394|0.108197|23.529898|5.957538|5.451031|3.818928|2.357676|2.184880|1.891003|1.758972|1.843019|2.111586|3.003205|1.523876|1.468677|2.780073|4.841477|6.369008|3.642358|4.520315|6.790057|3.088941|2.569632|2.521150|17.540225|0.106605|0.091639|0.093186|0.063889|0.049624|0.059908|0.039966|0.042297|0.040400|0.037914|0.090303|0.067110|0.069340|0.067369|0.065260|0.500000| |3.318913|4.417198|7.635068|8.882312|6.873909|4.544638|0.109412|25.376720|6.362409|6.273178|3.913287|2.421515|2.291538|1.967984|1.799605|1.858206|2.122698|2.992974|1.521069|1.488856|2.839901|6.672725|10.204870|5.094305|5.756967|8.392699|4.201111|3.242695|3.235357|17.655950|0.089288|0.084468|0.083338|0.068521|0.052085|0.059205|0.039743|0.041931|0.041213|0.038391|0.126850|0.083245|0.084972|0.084786|0.082997|0.298133|0.500000| |3.727277|4.889910|9.377102|9.023984|5.889002|4.438231|0.102514|25.721106|7.020602|5.953392|3.977603|2.484461|2.367034|2.033757|1.853822|1.906787|2.172246|3.061424|1.563205|1.522065|2.924741|4.855528|6.704054|3.661821|4.393400|6.523952|3.150208|2.551531|2.620498|17.541977|0.103992|0.095845|0.089029|0.070956|0.053913|0.060242|0.040624|0.043617|0.041636|0.039343|0.093393|0.066242|0.067481|0.070384|0.068957|0.302677|0.300381|0.500000| 1717.948107 -9918.131216 3754.461722 -198.833054 -4644.554440 2924.516295 -1720.038145 2.001217 40D6D4FFFFFFFFFA 4471E82E40F116AF 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