Version2.1 2020-08-14T15:52:20Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(ccc1[N+](=O)[O-])OCC(=O)Nc2c(c3c(s2)C[C@@H](CC3)C)C(=O)N C02609917 RHF 6-31G(d) (6D,7F) Cc1cc(ccc1[N+](=O)[O-])OCC(=O)Nc2c(c3c(s2)C[C@@H](CC3)C)C(=O)N C01[X(C19H21N3O5S1)] 141 C1 466 C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=O)COc1ccc(c(c1)C)[N+](=O)[O-] C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=O)COc1ccc(c(c1)C)[N+](=O)[O-] C[C@@H]1CCc2c(C1)sc(NC(=O)COc3ccc(c(C)c3)[N+]([O-])=O)c2C(N)=O InChIKey=OZAJFQOBZUTOPM-SNVBAGLBSA-N InChI=1S/C19H21N3O5S/c1-10-3-5-13-15(7-10)28-19(17(13)18(20)24)21-16(23)9-27-12-4-6-14(22(25)26)11(2)8-12/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,20,24)(H,21,23)/t10-/m1/s1 InChI=1/C19H21N3O5S/c1-10-3-5-13-15(7-10)28-19(17(13)18(20)24)21-16(23)9-27-12-4-6-14(22(25)26)11(2)8-12/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,20,24)(H,21,23)/t10-/m1/s1/f/h21H,20H2 Cc1cc(ccc1[N+](=O)[O-])OCC(=O)Nc2c(c3c(s2)C[C@@H](CC3)C)C(=O)N C01[X(C19H21N3O5S1)] 141 C01 466 C[C@@H]1CCc2c(C1)sc(c2C(=O)N)NC(=O)COc1ccc(c(c1)C)[N+](=O)[O-] C[C@@H]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)CO[C]1[CH][CH][C]([C]([CH]1)C)[N]([O])[O] C[C]1[CH][C]([CH][CH][C]1N([O])[O])OCC(=O)N[C]2SC3=C(CC[C@@H](C)C3)[C]2C(N)=O InChIKey=OZAJFQOBZUTOPM-SNVBAGLBSA-N InChI=1S/C19H21N3O5S/c1-10-3-5-13-15(7-10)28-19(17(13)18(20)24)21-16(23)9-27-12-4-6-14(22(25)26)11(2)8-12/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,20,24)(H,21,23)/t10-/m1/s1 InChI=1/C19H21N3O5S/c1-10-3-5-13-15(7-10)28-19(17(13)18(20)24)21-16(23)9-27-12-4-6-14(22(25)26)11(2)8-12/h4,6,8,10H,3,5,7,9H2,1-2H3,(H2,20,24)(H,21,23)/t10-/m1/s1/f/h21H,20H2 2608.5804529785 -1666.8111972 1-A 22797.7959 106 360 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97886 -20.62021 -20.59248 -20.58977 -20.55787 -20.54071 -15.84795 -15.61831 -15.59563 -11.37838 -11.37372 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|17.616291|8.849074|6.022643|4.326337|3.923925|4.475850|6.415109|8.237780|7.812115|13.380914|6.260733|2.850469|2.472645|4.453714|2.895917|1.878642|1.674244|1.529990|1.573176|13.010744|1.448371|1.309526|0.035995|1.290316|1.368134|1.216654|1.636019|3.120434|2.003630|0.500000| |17.617142|8.825043|5.876099|4.266749|3.919276|4.534468|6.591197|8.676875|8.320172|13.492552|6.150014|2.814712|2.436157|4.368522|2.864540|1.857428|1.660568|1.514966|1.552957|12.805113|1.427949|1.297277|0.035974|1.273231|1.356167|1.201915|1.630174|3.106350|2.005074|0.304126|0.500000| |17.601628|8.943569|7.533759|4.859315|3.997158|4.178953|5.525543|6.316922|6.432739|8.927575|7.276533|3.161594|2.786416|5.160131|3.179572|2.059169|1.806947|1.652762|1.719149|14.479987|1.580680|1.415577|0.039067|1.378798|1.462294|1.310388|1.739889|3.293211|2.117299|0.300636|0.300829|0.500000| |7.153684|8.929876|17.752657|9.014134|5.667132|4.991446|5.674998|5.607031|6.038087|6.958503|13.709132|4.936806|4.153288|7.779163|4.386329|2.720218|2.296782|2.051289|2.144047|18.882493|1.920277|1.686051|0.046421|1.642447|1.766459|1.532572|2.181612|4.172961|2.582272|0.157873|0.152143|0.234937|0.500000| |3.520897|4.884214|5.614041|8.830947|17.775631|8.973131|5.655410|5.721361|7.298230|6.070978|12.420241|7.384232|4.657392|6.861065|5.570175|3.158467|2.779236|2.312024|2.246653|18.870887|1.926071|1.742465|0.048161|1.779280|2.005497|1.545349|2.910171|6.150274|3.374619|0.089574|0.089486|0.090971|0.124231|0.500000| |4.043497|5.615970|4.994013|5.679876|8.950003|17.794853|8.988642|10.082452|14.701447|9.044900|7.474163|3.905153|2.977550|4.782645|3.661409|2.251626|2.049991|1.783606|1.748571|14.213783|1.550832|1.425915|0.039475|1.449169|1.596467|1.292225|2.135265|4.324210|2.593773|0.105359|0.107219|0.096026|0.108281|0.216769|0.500000| |2.981687|3.780619|4.787152|7.076741|6.761061|4.598285|3.757894|4.039190|5.048971|4.612268|16.526393|17.543227|8.908085|10.934475|9.860302|4.805672|3.909108|3.073204|2.989608|26.642795|2.450173|2.165506|0.060384|2.186536|2.531441|1.866100|3.962538|8.421485|4.314300|0.074719|0.076322|0.082520|0.121268|0.223180|0.112992|0.500000| |2.980767|3.782240|4.785981|7.079880|6.766762|4.599077|3.760010|4.043167|5.005385|4.656209|16.523739|17.539625|8.921255|11.018655|9.772307|4.796996|3.878088|3.071950|3.004799|26.893054|2.469096|2.160802|0.058819|2.214779|2.532471|1.876014|3.873062|8.298682|4.175817|0.077244|0.074154|0.082050|0.121120|0.223617|0.112972|0.300743|0.500000| |2.219512|2.621322|3.120365|3.938676|3.830720|3.015217|2.600630|2.990533|3.798869|3.531025|8.783691|7.611952|9.229386|10.773235|25.868396|9.548145|7.435081|4.791733|4.299759|37.648864|3.216615|2.814310|0.077378|2.957495|3.660313|2.318507|7.698641|18.113460|6.847740|0.057708|0.057229|0.062195|0.083923|0.123189|0.078604|0.213053|0.210369|0.500000| |1.503274|1.611084|1.821954|1.962459|1.818800|1.609990|1.531056|1.867303|2.342498|2.334031|4.038726|2.479923|3.070907|5.811379|4.605554|4.359833|4.410619|6.026724|8.928164|42.999982|17.498570|8.824510|0.174721|6.627027|5.296749|7.137111|3.346937|5.126537|4.211841|0.040185|0.039221|0.043626|0.052770|0.052150|0.042296|0.064852|0.067175|0.083967|0.500000| |1.534328|1.639568|1.860657|1.995233|1.835045|1.623133|1.549409|1.885998|2.362954|2.357057|4.125410|2.513348|3.141505|6.058452|4.645266|4.388173|4.322664|5.751644|8.903843|45.671523|17.531786|8.815957|0.220843|5.542628|4.884675|6.700215|3.275865|5.013630|4.137667|0.040618|0.040267|0.044783|0.054239|0.052359|0.042489|0.066821|0.066137|0.083603|0.303828|0.500000| |1.344584|1.452324|1.615239|1.762465|1.688155|1.506065|1.412375|1.741093|2.215768|2.162499|3.542932|2.228340|2.630377|4.649225|4.152945|3.853954|4.582727|6.630083|6.297100|29.402853|7.034096|8.864429|0.174533|17.510774|8.851261|6.773615|3.790486|5.561066|5.218953|0.036114|0.035332|0.038392|0.045718|0.049337|0.040256|0.059736|0.062038|0.080835|0.198975|0.141177|0.500000| 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