Version2.4 2021-07-06T12:38:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 25-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H]2c3ccccc3[C@]4(S2)N(N=C(S4)C(=O)C)c5cccc(c5)[N+](=O)[O-] C59124182 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H]2c3ccccc3[C@]4(S2)N(N=C(S4)C(=O)C)c5cccc(c5)[N+](=O)[O-] C01[X(C24H19N3O3S2)] 147 C1 526 Cc1ccc(cc1)[C@@H]1S[C@]2(c3c1cccc3)SC(=NN2c1cccc(c1)[N+](=O)[O-])C(=O)C Cc1ccc(cc1)[C@@H]1S[C@]2(c3c1cccc3)SC(=NN2c1cccc(c1)[N+](=O)[O-])C(=O)C CC(=O)C1=NN(c2cccc(c2)[N+]([O-])=O)[C@]3(S[C@@H](c4ccc(C)cc4)c5ccccc35)S1 InChIKey=YLQTZAWYFMAYJJ-LADGPHEKSA-N InChI=1S/C24H19N3O3S2/c1-15-10-12-17(13-11-15)22-20-8-3-4-9-21(20)24(31-22)26(25-23(32-24)16(2)28)18-6-5-7-19(14-18)27(29)30/h3-14,22H,1-2H3/t22-,24+/m0/s1 InChI=1/C24H19N3O3S2/c1-15-10-12-17(13-11-15)22-20-8-3-4-9-21(20)24(31-22)26(25-23(32-24)16(2)28)18-6-5-7-19(14-18)27(29)30/h3-14,22H,1-2H3/t22-,24+/m0/s1 Cc1ccc(cc1)[C@H]2c3ccccc3[C@]4(S2)N(N=C(S4)C(=O)C)c5cccc(c5)[N+](=O)[O-] C01[X(C24H19N3O3S2)] 147 C01 526 Cc1ccc(cc1)[C@@H]1S[C@]2(c3c1cccc3)SC(=NN2c1cccc(c1)[N+](=O)[O-])C(=O)C C[C]1[CH][CH][C]([CH][CH]1)[C@@H]1S[C@]2([C]3[C]1[CH][CH][CH][CH]3)SC(=NN2[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C(=O)C C[C]1[CH][CH][C]([CH][CH]1)[C@@H]2S[C@@]3(SC(=NN3[C]4[CH][CH][CH][C]([CH]4)N([O])[O])C(C)=O)[C]5[CH][CH][CH][CH][C]25 InChIKey=YLQTZAWYFMAYJJ-LADGPHEKSA-N InChI=1S/C24H19N3O3S2/c1-15-10-12-17(13-11-15)22-20-8-3-4-9-21(20)24(31-22)26(25-23(32-24)16(2)28)18-6-5-7-19(14-18)27(29)30/h3-14,22H,1-2H3/t22-,24+/m0/s1 InChI=1/C24H19N3O3S2/c1-15-10-12-17(13-11-15)22-20-8-3-4-9-21(20)24(31-22)26(25-23(32-24)16(2)28)18-6-5-7-19(14-18)27(29)30/h3-14,22H,1-2H3/t22-,24+/m0/s1 3557.8993048285 -2102.7112063 1-A 14411.8542 120 406 526 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1751.14 1772.12 1797.82 1817.60 1859.61 1861.48 1886.88 1897.66 1904.66 1918.14 1926.69 1957.21 1970.02 2004.23 2039.72 2070.75 2072.37 2122.12 2151.66 2240.37 2255.21 2274.82 2301.15 2313.23 2322.71 2326.06 2347.12 2360.60 2363.06 2385.00 2392.79 2434.14 2553.02 2566.05 2567.86 2589.44 2596.02 2624.19 2686.58 2696.58 2892.62 4610.37 4646.71 4680.61 4686.07 4723.36 4742.79 4795.86 4821.09 4824.00 4841.40 4850.01 4860.26 4873.49 4875.06 4876.63 4888.04 4930.28 4952.20 4974.96 0.413541 0.440009 0.440953 0.351991 -2102.297665 -2102.271197 -2102.270253 -2102.359216 2.983834D-04 MUNgauss RevisionA2.1 retrievium 06-Jul-2021 DUDE Cc1ccc(cc1)[C@H]2c3ccccc3[C@]4(S2)N(N=C(S4)C(=O)C)c5cccc(c5)[N+](=O)[O-] C59124182 RHF 6-31G(d) (6D,10F) C1 461.086785 |X|Y|Z| 87.838752 69.566745 43.088848 64.094030 25 6 7 16 21 2 2 |36.858105| |12.611658|36.858105| |7.538281|13.773188|36.858105| |5.003371|7.894216|13.701308|36.858105| |4.405836|6.771208|7.892212|13.772294|36.858105| |5.016139|7.880996|6.904762|7.990675|13.659695|36.858105| |7.549213|13.644963|7.999772|6.922374|7.908206|13.828154|36.858105| |3.262404|4.400792|5.015586|7.590075|12.569567|7.486896|5.001603|36.858105| |3.049984|4.000849|4.844529|7.489974|9.005790|5.599335|4.211455|17.598139|0.500000| |2.866071|3.679271|3.939971|5.206615|7.419428|6.061434|4.285612|12.573224|0.249905|36.858105| |2.862700|3.601667|3.828426|4.797177|6.091102|5.312706|4.085285|7.442214|0.181421|13.677696|36.858105| |2.450380|2.938887|3.033528|3.569196|4.274946|4.034976|3.310219|4.998847|0.127140|7.947908|13.815012|36.858105| |2.175040|2.566754|2.618989|3.051328|3.673513|3.543342|2.915519|4.446034|0.112245|6.870766|7.922232|13.674080|36.858105| |2.175450|2.592599|2.652095|3.146113|3.906655|3.735680|2.982823|5.059482|0.123804|7.914769|6.852703|7.933835|13.818818|36.858105| |2.455582|3.024770|3.145753|3.908888|5.180709|4.710796|3.528770|7.724678|0.173031|13.811592|7.941079|6.895225|7.956480|13.677771|36.858105| 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|1.967140|2.324113|2.459582|2.958265|3.494567|3.141518|2.566134|4.738232|0.127294|5.045642|3.862519|3.620797|4.150584|5.716352|6.850717|10.358925|44.249810|10.065639|10.106336|10.839273|388.023441| |1.644453|1.870718|1.927456|2.192427|2.483855|2.369000|2.046557|2.961603|0.079190|2.991766|2.508126|2.427422|2.735569|3.392587|3.625623|4.791485|27.517992|7.179930|10.743017|12.739037|47.639384|36.858105| |1.558023|1.765455|1.839645|2.094638|2.330249|2.186839|1.903344|2.784898|0.076542|2.811003|2.396004|2.328891|2.605683|3.160307|3.333517|4.186155|24.805547|5.769122|7.508040|8.224417|44.786461|15.994292|73.516695| |1.562314|1.752549|1.778730|1.981343|2.227655|2.179747|1.920005|2.553041|0.067555|2.558840|2.190485|2.130175|2.375724|2.861994|3.015520|3.819616|23.286760|6.108220|8.991299|7.415668|32.172748|12.641183|14.211625|36.858105| |2.403040|2.849876|2.745817|3.120117|3.996075|4.364641|3.489069|4.528846|0.102920|4.803921|3.788777|3.528172|3.918755|5.053938|5.969879|7.543265|42.201199|18.190101|11.083046|5.526235|34.168770|4.012657|5.891456|3.770400|36.858105| |2.467928|2.905648|2.730591|3.040826|3.895001|4.490902|3.643465|4.210346|0.095534|4.806239|4.056516|3.919996|4.373697|5.339351|5.741076|5.806996|33.392056|10.659068|7.376700|4.169221|27.979861|3.227686|4.936775|3.059239|13.742861|36.858105| |2.577665|2.959313|2.676823|2.860809|3.556575|4.345569|3.774326|3.556633|0.082351|3.856168|3.454057|3.334453|3.537077|3.963361|4.189735|4.183474|27.131698|6.990926|5.559662|3.282329|21.928091|2.694505|4.185373|2.641834|7.907692|13.723693|36.858105| |2.611031|2.942857|2.630003|2.754143|3.338472|4.087439|3.713509|3.247107|0.076371|3.298407|2.930280|2.766725|2.876636|3.215765|3.495998|3.700690|25.838096|6.146855|5.256546|3.106031|20.111440|2.617984|4.046866|2.641555|6.820486|7.925578|13.800005|36.858105| 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|2.436746|2.615584|2.349534|2.379895|2.702419|3.144553|3.075283|2.573024|0.063261|2.454261|2.199394|2.053881|2.096459|2.309900|2.530733|2.782461|21.022726|4.375548|4.177791|2.593081|16.435383|2.326780|3.635121|2.448960|4.095231|3.914992|4.690337|7.098794|8.381812|5.436242|21.716898|73.516695| |2.276274|2.514568|2.359818|2.473419|2.821737|3.109251|2.893352|2.806124|0.069474|2.607938|2.255011|2.083084|2.154246|2.450592|2.753449|3.240155|25.018847|5.204504|5.288898|3.234178|19.469724|2.918588|4.445115|3.145382|4.685143|3.917063|4.102708|5.423409|8.373131|7.107234|21.735024|16.018864|73.516695| |17.544774|8.846287|5.897381|4.302948|3.955979|4.592396|6.688891|3.020425|0.077964|2.651589|2.593274|2.249644|2.038176|2.064868|2.327445|2.282357|19.396932|2.969479|2.666142|1.837232|13.587987|1.635412|2.741468|1.569749|2.398141|2.442406|2.591231|2.699141|2.633283|2.482674|3.524418|4.684801|4.307065|0.500000| |17.544627|8.840964|5.853956|4.283214|3.951447|4.604682|6.739145|3.017986|0.078023|2.758443|2.828474|2.466230|2.178024|2.144842|2.376842|2.243747|18.402796|2.893338|2.564951|1.773699|13.338049|1.571748|2.647705|1.496794|2.319130|2.434982|2.576621|2.576383|2.435960|2.317977|3.156621|4.180020|3.820691|0.302278|0.500000| |17.581425|8.837491|7.227376|4.734680|3.942545|4.166985|5.564814|3.014981|0.080687|2.640870|2.654209|2.283954|2.026514|2.019767|2.267899|2.182355|18.469030|2.766621|2.488563|1.747026|13.234742|1.560768|2.650465|1.479715|2.166719|2.202251|2.267479|2.290072|2.246045|2.186167|2.959748|3.862143|3.678981|0.301796|0.301721|0.500000| |6.968529|8.929056|17.706503|8.929810|5.637415|4.967768|5.664076|4.103087|0.115532|3.332870|3.293987|2.689711|2.339816|2.352460|2.732525|2.617641|23.308643|3.159916|2.819382|2.017012|15.859296|1.780696|3.049920|1.648451|2.389926|2.367762|2.326455|2.299700|2.317145|2.361523|2.985502|3.757079|3.785078|0.152562|0.150921|0.221212|0.500000| |4.088762|5.638236|8.931182|17.698887|8.926174|5.660547|4.976258|7.051884|0.232126|4.895013|4.530458|3.423426|2.944494|3.035428|3.740608|3.555605|33.941175|3.971117|3.480813|2.548631|21.296035|2.192180|3.780002|1.959826|2.855965|2.743827|2.545703|2.448851|2.527021|2.723128|3.151664|3.826543|4.053952|0.099799|0.099247|0.112976|0.216887|0.500000| |4.099128|5.628085|4.969428|5.667462|8.893603|17.728107|8.967444|6.923396|0.140040|6.408708|5.398598|4.274238|3.903409|4.229470|5.352860|4.950698|41.767635|6.288638|4.856171|3.149154|23.952433|2.544704|4.108436|2.350916|5.530551|5.969955|5.725174|5.127139|4.849189|4.988855|5.245104|6.248045|6.101482|0.108333|0.108704|0.096000|0.107790|0.124223|0.500000| 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