Version2.0 2020-07-31T19:59:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)NNc3[n+](c4ccccc4s3)C C39516807 RHF 6-31G(d) (6D,7F) C[C@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)NNc3[n+](c4ccccc4s3)C C01[X(C19H21N4O3S2)] 141 C1 470 O=C(c1ccc2c(c1)C[C@@H](N2S(=O)(=O)C)C)NNc1sc2c([n+]1C)cccc2 O=C(c1ccc2c(c1)C[C@@H](N2S(=O)(=O)C)C)NNc1sc2c([n+]1C)cccc2 C[C@H]1Cc2cc(ccc2N1[S](C)(=O)=O)C(=O)NNc3sc4ccccc4[n+]3C InChIKey=XZWSJWNMMIXFNN-LBPRGKRZSA-O InChI=1S/C19H20N4O3S2/c1-12-10-14-11-13(8-9-15(14)23(12)28(3,25)26)18(24)20-21-19-22(2)16-6-4-5-7-17(16)27-19/h4-9,11-12H,10H2,1-3H3,(H,20,24)/p+1/t12-/m0/s1 InChI=1/C19H20N4O3S2/c1-12-10-14-11-13(8-9-15(14)23(12)28(3,25)26)18(24)20-21-19-22(2)16-6-4-5-7-17(16)27-19/h4-9,11-12H,10H2,1-3H3,(H,20,24)/p+1/t12-/m0/s1/fC19H21N4O3S2/h20-21H/q+1 C[C@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)NNc3[n+](c4ccccc4s3)C C01[X(C19H21N4O3S2)] 141 C01 470 O=C(c1ccc2c(c1)C[C@@H](N2S(=O)(=O)C)C)NNc1sc2c([n+]1C)cccc2 O=C([C]1[CH][CH][C]2[C]([CH]1)C[C@@H](N2S(=O)(=O)C)C)N[NH][C]1S[C]2[C]([CH][CH][CH][CH]2)[N]1C C[C@H]1C[C]2[CH][C]([CH][CH][C]2N1[S](C)(=O)=O)C(=O)NN[C]3S[C]4[CH][CH][CH][CH][C]4N3C InChIKey=UZGRRAHVMZCTKH-LBPRGKRZSA-N InChI=1S/C19H21N4O3S2/c1-12-10-14-11-13(8-9-15(14)23(12)28(3,25)26)18(24)20-21-19-22(2)16-6-4-5-7-17(16)27-19/h4-9,11-12,21H,10H2,1-3H3,(H,20,24)/t12-/m0/s1 InChI=1/C19H21N4O3S2/c1-12-10-14-11-13(8-9-15(14)23(12)28(3,25)26)18(24)20-21-19-22(2)16-6-4-5-7-17(16)27-19/h4-9,11-12,21H,10H2,1-3H3,(H,20,24)/t12-/m0/s1/f/h20H 2856.5117362021 -1968.8675273 1-A 20885.9015 109 361 470 |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| -92.28502 -92.14242 -20.66824 -20.62815 -20.62683 -15.80960 -15.80213 -15.76530 -15.69385 -11.55247 -11.48484 -11.43549 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|1.614609|1.747020|0.045637|1.915328|2.215473|2.554098|3.006483|2.889111|2.420002|2.168290|2.559702|12.206855|2.734177|3.202373|1.682656|3.660413|6.495276|5.862631|6.883632|7.770392|11.185507|13.777465|7.909249|6.952694|8.038366|13.764939|36.858105| |1.862639|2.052080|0.053171|2.264200|2.717740|3.206688|4.031878|3.920067|3.106060|2.684477|3.071623|14.466078|3.178003|3.840271|1.975793|5.090188|8.362350|8.947603|9.672004|11.056535|10.125282|7.334446|4.849236|4.247113|4.692258|6.739354|10.826398|388.023441| |1.573925|1.738125|0.046406|1.950234|2.226526|2.637501|3.000380|2.689871|2.252735|2.092874|2.472199|11.659131|2.671598|3.054551|1.541220|3.892500|7.529391|6.123877|9.045816|7.771469|17.678410|7.519579|6.238379|4.301206|3.662830|3.866097|5.134217|34.049525|36.858105| |17.555434|8.901014|0.212367|6.858894|4.632533|3.589665|2.944601|2.878920|3.335377|4.362084|7.537452|31.170955|8.466669|5.995994|3.978819|2.461938|4.237325|2.908827|2.575576|1.750512|2.165132|1.488920|1.358806|1.289577|1.321937|1.440445|1.539962|12.483545|1.527283|0.500000| |17.609064|8.788086|0.215244|5.440574|4.298385|3.299713|2.852921|2.951462|3.600063|4.629599|9.149969|43.605311|12.739013|7.488092|5.759502|2.356236|3.951276|2.855112|2.504697|1.708100|2.101017|1.452396|1.322352|1.261493|1.302841|1.426143|1.516883|12.375232|1.469827|0.302823|0.500000| |17.550046|8.817339|0.173827|6.771122|5.237628|3.953866|3.311721|3.341413|4.010332|5.306568|9.419996|36.565641|8.720581|6.801934|5.213186|2.695818|4.554682|3.177920|2.764830|1.895453|2.316736|1.604306|1.452236|1.385083|1.436469|1.582491|1.686291|13.857500|1.604602|0.301020|0.299119|0.500000| |5.939073|8.719980|0.227297|17.582849|8.802550|6.469165|4.476479|3.940465|4.306698|6.015492|8.104824|29.163753|7.131438|6.347658|3.285933|3.583600|6.181986|3.973469|3.443293|2.235663|2.718865|1.805262|1.619929|1.500076|1.516754|1.665079|1.835643|15.246873|1.941973|0.168477|0.129262|0.144187|0.500000| |7.447244|8.739878|0.178546|17.556602|8.881983|6.407449|4.482736|3.994732|4.411923|6.197707|8.438021|29.085220|6.794576|6.106996|3.597430|3.562772|6.196076|3.910826|3.375288|2.252246|2.732382|1.845988|1.654939|1.548249|1.583257|1.747407|1.907379|15.854764|1.912492|0.204323|0.145889|0.211489|0.302796|0.500000| |3.568852|4.432557|0.109807|6.600666|8.934738|17.736510|8.894283|5.635942|4.914093|5.636827|5.871399|22.667002|5.064765|5.476493|2.768745|7.227428|13.272089|6.468810|5.360357|3.333762|3.893622|2.490630|2.159251|1.948620|1.961627|2.198660|2.520579|21.868548|2.728969|0.095421|0.084013|0.100522|0.178842|0.173427|0.500000| |2.784867|3.326924|0.084563|3.581252|4.971279|5.620306|8.865143|17.722457|9.028641|5.698450|5.621809|25.622561|5.151939|7.324960|3.265273|6.905899|8.624086|10.069452|6.626104|4.189413|4.425398|2.892070|2.389789|2.192261|2.312633|2.752330|3.186783|32.113538|2.823466|0.069325|0.071874|0.079817|0.089673|0.090918|0.123743|0.500000| |3.624876|4.459592|0.111424|4.202366|5.604290|4.920447|5.626272|8.943539|17.819263|8.847371|9.120855|44.947608|7.725011|14.421459|5.406495|4.101422|5.928726|5.321276|4.152034|2.742204|3.140074|2.125124|1.841532|1.731570|1.824002|2.095549|2.303096|20.766777|2.092963|0.085162|0.096205|0.102583|0.100174|0.102571|0.106999|0.218649|0.500000| |6.117372|5.373114|0.129962|3.980616|3.846546|3.087144|2.894350|3.239398|4.158614|4.762777|8.902240|57.406409|12.119468|9.692465|17.648777|2.376808|3.871846|2.972802|2.572345|1.777968|2.164203|1.513914|1.369545|1.318737|1.383441|1.531803|1.614218|13.331721|1.484393|0.128308|0.203371|0.179152|0.093210|0.106182|0.075691|0.081281|0.122224|0.500000| |4.140084|4.110870|0.107543|3.223360|3.289008|2.748907|2.695226|3.128190|4.013557|4.174859|7.137925|58.210311|11.782564|11.946817|17.608699|2.245399|3.608906|2.899611|2.512173|1.736132|2.112027|1.479029|1.337925|1.290353|1.356252|1.502806|1.580531|13.068164|1.447727|0.094096|0.132071|0.114640|0.078656|0.083562|0.067181|0.081303|0.128156|0.298560|0.500000| |4.515880|4.632390|0.111964|3.780096|4.090720|3.376237|3.353636|4.035987|5.480727|5.534223|8.943280|57.463190|9.678333|12.108113|17.628947|2.703377|4.276259|3.440637|2.912308|2.014625|2.412975|1.688488|1.509180|1.452946|1.538603|1.728447|1.827116|15.441309|1.629351|0.099851|0.131387|0.134846|0.088207|0.098985|0.080135|0.102971|0.178543|0.297513|0.298604|0.500000| |2.276729|2.687734|0.070899|3.008091|3.901059|4.850695|7.200688|6.999023|4.760339|3.879119|4.138750|19.083337|4.121153|5.303915|2.401127|9.221277|11.125533|25.963034|13.078097|6.357126|6.182085|3.636895|2.897404|2.524835|2.564135|3.027487|3.759018|38.611175|3.979870|0.058908|0.058702|0.064010|0.080325|0.077143|0.120520|0.231108|0.117557|0.061710|0.061386|0.072098|0.500000| |1.968332|2.252283|0.059798|2.600512|3.132009|3.979882|4.867675|4.034813|3.146848|2.877840|3.245086|14.850872|3.344596|3.927213|1.906572|7.551974|14.222694|12.862491|25.918530|9.512097|10.066699|4.837180|3.773648|3.037236|2.891884|3.288344|4.315480|38.167147|7.329668|0.052523|0.050386|0.055456|0.071874|0.069217|0.113602|0.115823|0.078118|0.050538|0.049005|0.056187|0.206642|0.500000| |1.354228|1.456544|0.038743|1.602295|1.785354|2.036652|2.257362|2.103293|1.827112|1.707285|2.067196|9.909700|2.282963|2.571917|1.346501|2.712745|5.139767|4.078240|5.054520|4.665040|9.205066|8.837979|17.761742|8.925954|5.622493|4.899376|5.618945|28.533767|6.775578|0.036585|0.035429|0.038717|0.043864|0.044397|0.058000|0.061550|0.048153|0.036282|0.035414|0.039640|0.075574|0.102310|0.500000| |1.246671|1.319798|0.034982|1.429522|1.576433|1.756334|1.929208|1.846293|1.638926|1.530762|1.879633|9.119858|2.101888|2.357158|1.264083|2.219609|4.106248|3.280806|3.765990|3.388191|5.618559|5.697377|8.971932|17.742884|8.916395|5.641655|4.995325|24.374294|3.730213|0.033613|0.032839|0.035895|0.038759|0.039920|0.049395|0.054231|0.043831|0.034164|0.033434|0.037351|0.061797|0.073890|0.216483|0.500000| |1.307662|1.375561|0.036164|1.475102|1.637490|1.805680|2.005099|1.966623|1.753454|1.616530|1.985340|9.687365|2.210288|2.507335|1.366570|2.256282|4.061917|3.344106|3.658791|3.310369|4.959285|4.980915|5.628507|8.908905|17.745171|8.953350|5.691189|27.386975|3.043537|0.034951|0.034553|0.038003|0.039424|0.041316|0.049883|0.058549|0.047398|0.036844|0.036171|0.040840|0.063137|0.069232|0.124090|0.215614|0.500000| |1.534960|1.628834|0.042374|1.748166|1.990814|2.213715|2.544925|2.546704|2.220866|1.991778|2.400279|11.644391|2.605476|3.039586|1.651157|2.870655|4.994773|4.366122|4.608753|4.321097|5.809151|5.623113|4.897430|5.623059|8.892183|17.739175|8.878324|44.390884|3.260095|0.040502|0.040421|0.044945|0.046033|0.048773|0.059873|0.077954|0.060121|0.044106|0.043387|0.050196|0.081310|0.082858|0.106641|0.123971|0.214709|0.500000| |1.600720|1.762489|0.046977|2.000834|2.263173|2.700704|2.996343|2.622127|2.211251|2.090366|2.475438|11.561234|2.662348|2.995366|1.527360|3.896139|7.978749|5.718568|7.961165|6.422518|12.324382|6.245314|5.545038|3.984234|3.397959|3.534957|4.520411|30.285247|17.615122|0.043423|0.041306|0.045372|0.055649|0.054931|0.079447|0.074771|0.056562|0.041134|0.039704|0.044702|0.101684|0.191595|0.171816|0.098214|0.079653|0.083913|0.500000| 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