Version2.4 2021-05-20T04:04:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc2cccc(c2nc1)S(=O)(=O)[N-]c3cc(ccc3NCCO)[N+](=O)[O-] C23144634 RHF 6-31G(d) (6D,7F) Cc1cc2cccc(c2nc1)S(=O)(=O)[N-]c3cc(ccc3NCCO)[N+](=O)[O-] C01[X(C18H17N4O5S1)] 129 C1 458 OCCNc1ccc(cc1[N-]S(=O)(=O)c1cccc2c1ncc(c2)C)[N+](=O)[O-] OCCNc1ccc(cc1[N-]S(=O)(=O)c1cccc2c1ncc(c2)C)[N+](=O)[O-] Cc1cnc2c(cccc2[S](=O)(=O)[N-]c3cc(ccc3NCCO)[N+]([O-])=O)c1 InChIKey=QZHHBPQDOKMVRX-UHFFFAOYSA-N InChI=1S/C18H17N4O5S/c1-12-9-13-3-2-4-17(18(13)20-11-12)28(26,27)21-16-10-14(22(24)25)5-6-15(16)19-7-8-23/h2-6,9-11,19,23H,7-8H2,1H3/q-1 InChI=1/C18H17N4O5S/c1-12-9-13-3-2-4-17(18(13)20-11-12)28(26,27)21-16-10-14(22(24)25)5-6-15(16)19-7-8-23/h2-6,9-11,19,23H,7-8H2,1H3/q-1 Cc1cc2cccc(c2nc1)S(=O)(=O)[N-]c3cc(ccc3NCCO)[N+](=O)[O-] C01[X(C18H17N4O5S1)] 129 C01 458 OCCNc1ccc(cc1[N-]S(=O)(=O)c1cccc2c1ncc(c2)C)[N+](=O)[O-] OCCN[C]1[CH][CH][C]([CH][C]1[N][S]([O])([O])[C]1=[CH][CH]=[CH][C]2[C]1[N][CH][C](=[CH]2)C)[N]([O])[O] CC1=C[C]2C=CC=C([C]2[N][CH]1)[S]([O])([O])[N][C]3[CH][C]([CH][CH][C]3NCCO)N([O])[O] InChIKey=GHYSPUYTOKEVSS-UHFFFAOYSA-N InChI=1S/C18H17N4O5S/c1-12-9-13-3-2-4-17(18(13)20-11-12)28(26,27)21-16-10-14(22(24)25)5-6-15(16)19-7-8-23/h2-6,9-11,19,23H,7-8H2,1H3 InChI=1/C18H17N4O5S/c1-12-9-13-3-2-4-17(18(13)20-11-12)28(26,27)21-16-10-14(22(24)25)5-6-15(16)19-7-8-23/h2-6,9-11,19,23H,7-8H2,1H3 2864.8294778458 -1680.9909836 1-A 12076.4957 105 353 458 |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| -92.04559 -20.47430 -20.47127 -20.42184 -20.38944 -20.38455 -15.72922 -15.48305 -15.44551 -15.37155 -11.19499 -11.19299 -11.17690 -11.17299 -11.17088 -11.16926 -11.16666 -11.16262 -11.15798 -11.15670 -11.15586 -11.15261 -11.14976 -11.14785 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6304.9834 16986.7019 20352.3137 0.99997 0.00141 0.00804 -0.00137 0.99999 -0.00483 -0.00805 0.00482 0.99996 1 0.01374 0.00510 0.00426 0.28624 0.10624 0.08867 31.10 42.06 51.08 65.73 87.31 99.76 129.31 144.19 163.62 167.16 180.38 205.68 235.72 282.78 308.76 321.00 340.30 382.90 435.47 439.00 449.66 458.40 471.46 523.63 539.93 591.37 685.43 692.04 720.21 736.16 739.00 782.20 790.25 817.44 835.87 837.21 867.48 879.07 939.12 967.07 990.08 1010.48 1014.45 1033.84 1082.71 1098.48 1165.01 1184.19 1245.74 1248.31 1250.55 1295.70 1301.76 1312.48 1314.99 1366.32 1417.59 1430.19 1454.58 1463.82 1498.00 1530.58 1538.77 1544.23 1549.54 1582.84 1605.57 1607.30 1645.73 1695.58 1696.66 1720.19 1743.44 1756.74 1765.21 1788.47 1826.05 1843.67 1871.10 1881.62 1899.01 1938.06 1945.53 1967.25 1994.02 2020.60 2031.72 2110.07 2120.80 2133.78 2188.70 2200.81 2242.78 2252.41 2262.14 2265.37 2281.34 2289.84 2340.94 2344.20 2350.58 2361.94 2363.96 2382.89 2397.12 2469.40 2525.75 2547.37 2565.97 2609.94 2622.50 2663.33 4543.58 4589.24 4599.23 4638.29 4670.90 4708.26 4744.39 4785.90 4808.48 4817.12 4852.34 4871.60 4932.39 4932.64 4956.05 5433.52 5691.72 0.367468 0.390354 0.391298 0.312957 -1680.623515 -1680.600629 -1680.599685 -1680.678027 2.627604D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE Cc1cc2cccc(c2nc1)S(=O)(=O)[N-]c3cc(ccc3NCCO)[N+](=O)[O-] C23144634 RHF 6-31G(d) (6D,10F) C1 401.091967 |X|Y|Z| 91.349232 52.938966 30.481473 52.824910 18 6 7 16 15 2 1 |36.858105| |12.636047|36.858105| |7.545751|14.052648|36.858105| |4.984966|7.910759|13.435343|36.858105| |3.808076|5.133081|7.687685|13.432242|36.858105| |3.071643|3.960059|5.139146|7.929496|14.061931|36.858105| |2.933937|3.809157|4.542045|6.860824|7.932628|13.456220|36.858105| |3.340223|4.537046|5.110511|7.808362|6.793220|7.872036|14.013220|36.858105| |4.456888|6.877526|7.861943|13.536776|7.781191|6.796201|7.902879|13.330893|36.858105| |5.077469|7.918795|6.881475|7.932622|5.160411|4.579933|5.220564|7.869692|14.044061|53.358707| |7.504198|13.395197|8.072598|7.040207|4.620103|3.875382|4.059573|5.302534|8.347404|20.137219|36.858105| |2.785357|3.524238|3.620700|4.620363|4.146362|4.709683|7.055354|10.625500|6.710292|8.311262|4.325415|388.023441| |2.822434|3.514414|3.469769|4.191390|3.655067|3.929869|5.248115|7.299604|5.890923|8.274401|4.433564|92.601815|73.516695| |2.345035|2.865339|3.021832|3.799329|3.726742|4.531169|6.807222|7.374111|4.845779|5.785504|3.302747|93.317461|13.985889|73.516695| |2.827400|3.523652|3.491825|4.229756|3.695955|3.979225|5.319114|7.382992|5.929498|8.225891|4.421783|87.428179|13.324059|13.327908|53.358707| |2.467045|2.930972|2.835460|3.252075|2.905230|3.091977|3.887234|4.844493|4.205240|6.143035|3.614855|53.505911|10.884258|10.536387|18.456288|36.858105| |2.112412|2.452833|2.418495|2.756310|2.565086|2.784515|3.439437|3.948969|3.377045|4.708002|2.890373|40.408171|8.297758|9.742587|10.642848|13.848522|36.858105| |1.898693|2.147950|2.092982|2.320005|2.166424|2.313987|2.752875|3.090549|2.757215|3.916819|2.499673|29.352864|6.643180|7.185310|6.990088|7.909403|13.643979|36.858105| |1.919477|2.141726|2.042796|2.216757|2.035503|2.127798|2.487385|2.836825|2.628152|3.867227|2.518568|26.230432|6.346048|6.107489|6.158172|6.785302|7.882657|13.786699|36.858105| |2.174556|2.438631|2.275372|2.449907|2.191653|2.253546|2.638805|3.116897|2.965038|4.553600|2.957001|28.959523|7.298214|6.280187|6.993250|7.822016|6.874061|8.002875|13.824783|36.858105| |2.521144|2.923922|2.718277|2.986243|2.608567|2.680686|3.223357|4.007387|3.790299|5.984423|3.690717|39.426727|9.731270|7.768471|10.656987|13.376635|7.902215|6.863491|7.876529|13.616029|36.858105| |2.984681|3.492762|3.110297|3.337438|2.795347|2.779879|3.282533|4.231164|4.324273|7.557385|4.696142|38.172162|10.239127|7.079875|9.499936|7.980904|5.235785|4.599806|5.169864|7.827959|13.930678|53.358707| |2.923745|3.280773|2.855132|2.954447|2.488121|2.439804|2.795758|3.478712|3.657054|6.393779|4.324923|29.596271|8.671028|5.824635|6.382039|5.152950|3.919941|3.705311|4.332058|6.264783|7.643543|17.943570|36.858105| |2.944279|3.334653|2.929172|3.051908|2.573048|2.527303|2.901082|3.610318|3.783194|6.525328|4.362733|30.519156|10.108205|6.026137|5.820562|4.394517|3.457894|3.214378|3.574203|4.654011|5.562848|10.459618|12.469196|36.858105| |2.532193|2.890612|2.655510|2.858559|2.491048|2.524842|2.965016|3.624463|3.544675|5.660478|3.623389|33.142339|11.867557|6.779166|5.934253|4.637819|3.753788|3.501900|3.839274|4.811108|5.585427|8.731383|7.844379|13.709940|73.516695| |1.675685|1.872994|1.847133|2.038389|1.945935|2.093116|2.444787|2.639957|2.354604|3.270337|2.124478|23.824937|5.401273|6.181369|5.305348|5.125168|7.769629|13.258093|7.834073|5.160075|4.522414|4.648522|2.906335|2.608271|5.046788|53.358707| |1.636647|1.837428|1.839555|2.050675|1.991765|2.174955|2.544197|2.678359|2.346907|3.180456|2.058166|23.785872|5.225613|6.463314|5.175318|4.661271|7.023381|8.390078|5.428664|4.097675|3.885210|4.159013|2.596700|2.381648|4.597526|21.629550|73.516695| |1.553252|1.712094|1.677959|1.825324|1.741678|1.853514|2.126415|2.286401|2.081056|2.916116|1.928651|20.051644|4.701850|5.138748|4.361687|4.071387|5.394697|8.384460|7.083155|4.685145|3.887630|4.148857|2.698012|2.422661|4.664626|21.534288|16.047503|73.516695| |17.533380|8.840948|5.881717|4.285109|3.366966|2.796582|2.713757|3.094181|4.006996|6.354358|6.685832|18.927677|4.949007|3.997372|3.623401|2.364025|2.026643|1.839684|1.878259|2.138041|2.456296|3.991093|2.978981|3.079161|4.647481|2.210145|2.804434|2.691529|0.500000| |17.534571|8.842870|5.885585|4.287816|3.368638|2.797769|2.715127|3.096596|4.009616|6.354086|6.682102|18.924049|4.740869|3.989315|3.801697|2.475625|2.123045|1.922629|1.957561|2.224973|2.560889|4.135941|2.969674|2.882999|4.369679|2.306848|2.929607|2.801771|0.302290|0.500000| |17.569280|8.858479|7.186519|4.687273|3.793409|3.014253|2.787667|3.058949|3.952649|5.698538|5.535775|17.962057|4.496231|3.873131|3.453181|2.220778|1.936277|1.745968|1.751408|1.953788|2.237270|3.510646|2.514533|2.542935|3.986606|2.123061|2.728069|2.575853|0.301615|0.301617|0.500000| |6.901013|8.989206|17.680210|8.841276|7.064815|4.710796|3.950443|4.150281|5.608819|6.742477|5.672626|21.772966|5.218096|4.724832|4.022508|2.462391|2.151088|1.885454|1.838051|2.020457|2.361893|3.606129|2.466482|2.527504|4.122848|2.298049|3.004186|2.744139|0.150520|0.150631|0.217044|0.500000| |3.721015|4.705759|7.057833|8.835398|17.693340|8.983783|5.623296|4.908658|5.578652|5.694479|4.000861|23.887862|5.412720|5.507474|4.185920|2.507425|2.251802|1.938365|1.832731|1.961352|2.289082|3.330890|2.219027|2.288877|3.924821|2.398933|3.208921|2.831161|0.091013|0.091052|0.107840|0.214329|0.500000| |2.678607|3.297414|4.150977|5.626837|9.005271|17.711870|8.835468|5.636461|4.911897|4.953260|3.189792|27.907997|5.939136|7.141058|4.600258|2.732355|2.535486|2.139173|1.958634|2.042970|2.378431|3.304650|2.157221|2.230690|4.000458|2.684738|3.681064|3.121113|0.068370|0.068395|0.074265|0.111425|0.215424|0.500000| |2.525207|3.151284|3.617743|4.950287|5.655456|8.805932|17.776676|9.100011|5.640419|5.749114|3.377850|48.964058|8.926065|14.760056|6.915723|3.876846|3.588353|2.857526|2.525862|2.617043|3.140310|4.195114|2.631766|2.726508|5.096063|3.511075|4.863087|3.955983|0.065745|0.065775|0.066951|0.090006|0.123883|0.213324|0.500000| |7.005955|8.824902|5.710267|5.033183|3.662123|3.196285|3.383714|4.297478|5.872321|12.884076|17.652353|27.509770|7.306689|5.330881|5.557002|3.536699|2.823910|2.499182|2.584404|3.100306|3.817852|6.944739|5.005745|4.908831|6.796972|2.875128|3.587717|3.444218|0.190935|0.190660|0.140321|0.124353|0.090775|0.075334|0.081163|0.500000| |2.038434|2.376311|2.397138|2.776844|2.655154|2.958477|3.696723|4.062356|3.349468|4.466359|2.738684|40.371476|7.790920|10.911511|9.758001|9.021590|17.796511|8.870967|5.627205|4.958752|5.635462|5.768303|3.300959|3.022338|5.829577|9.695498|13.902190|8.752916|0.053993|0.056555|0.052468|0.059679|0.064652|0.075711|0.110950|0.072894|0.500000| |1.756515|1.929836|1.840328|1.973975|1.826597|1.901283|2.185056|2.447784|2.294093|3.360380|2.234218|21.813020|5.364090|5.184567|4.909375|4.911412|5.626105|8.937922|17.782579|8.928766|5.617466|5.683643|3.752340|3.158735|6.000577|9.816055|8.836939|14.159169|0.047974|0.049883|0.044777|0.046448|0.046162|0.049077|0.061729|0.064042|0.123965|0.500000| |2.140928|2.353668|2.164846|2.283293|2.034311|2.063189|2.369024|2.777504|2.716787|4.237024|2.840943|24.636976|6.434873|5.361097|5.666760|5.583277|4.955471|5.690018|9.003709|17.751924|8.870579|9.625974|6.786359|4.799104|8.448125|5.704664|6.062038|7.192726|0.059106|0.061236|0.053289|0.053680|0.051062|0.052137|0.064725|0.084783|0.107671|0.216703|0.500000| |3.374629|4.147694|3.682914|4.044963|3.272942|3.228517|3.877673|5.314590|5.594316|10.547319|5.930201|46.871553|12.302191|7.959299|11.774925|7.881555|5.030935|4.156841|4.341490|5.830158|9.671422|25.895423|9.180619|7.173154|10.692682|4.326116|5.220788|4.979869|0.090815|0.093986|0.080104|0.084768|0.077965|0.076546|0.098277|0.171395|0.118611|0.098961|0.144351|0.500000| |2.523187|2.769612|2.460270|2.546665|2.201537|2.183330|2.488965|3.001660|3.069465|5.083595|3.477092|25.841752|7.410437|5.340899|5.557785|4.776333|3.858264|3.871480|4.825659|7.229287|7.255721|12.477804|17.628057|8.930231|12.719285|4.139315|4.720963|5.131879|0.071455|0.071543|0.061403|0.060156|0.055097|0.054420|0.066311|0.109024|0.089145|0.119115|0.252792|0.180039|0.500000| |3.198720|3.482578|2.931609|2.929586|2.439939|2.341918|2.616508|3.216734|3.525524|6.292943|4.591993|25.586489|7.213951|5.113016|5.533512|4.268714|3.361434|3.194866|3.678082|5.010655|5.808706|12.468254|17.469103|8.881714|10.131252|3.514534|4.149072|4.306384|0.091334|0.092237|0.075206|0.070525|0.061119|0.057586|0.067620|0.158274|0.080609|0.091083|0.154075|0.208969|0.303162|0.500000| |2.792456|3.041874|2.659864|2.703370|2.309435|2.251207|2.522678|3.037340|3.212961|5.387791|3.813200|24.622324|7.800425|5.088150|4.682709|3.551258|2.931742|2.804603|3.146111|3.963517|4.385476|7.643514|8.915759|17.503911|16.861094|3.182815|3.800210|3.935944|0.082909|0.076189|0.067416|0.064904|0.058032|0.055889|0.066167|0.121254|0.072190|0.079772|0.118374|0.144734|0.216217|0.218681|0.500000| |3.442789|4.021692|3.459904|3.592156|2.933703|2.829132|3.234976|4.137158|4.549219|8.315923|5.527872|32.994946|11.177358|6.293925|6.060886|4.228977|3.294741|2.967625|3.177414|3.994836|4.967983|9.483584|8.858777|17.521541|16.539339|3.318861|4.037015|3.987891|0.100807|0.091534|0.081135|0.081152|0.071800|0.068259|0.082336|0.172929|0.081945|0.077842|0.110635|0.211194|0.174565|0.213389|0.301462|0.500000| |2.602690|3.053765|2.857567|3.170226|2.762237|2.844579|3.444066|4.319735|4.063477|6.366781|3.861437|42.626850|17.619538|8.353832|7.130468|5.387409|4.224597|3.756731|3.941880|4.839201|6.037850|9.102078|6.863358|9.922998|35.405530|4.098933|4.941625|4.834242|0.073595|0.069611|0.064194|0.068657|0.066934|0.069720|0.092730|0.109119|0.103168|0.093916|0.125027|0.187511|0.166284|0.142246|0.190368|0.242306|0.500000| 1678.703973 -9707.188074 3675.480065 -192.816649 -4545.820685 2864.829684 -1680.991001 2.001362 BD4A3FFFFFFFFFF0 4459CE5663E98FF6 43DF9BF920F6E3C8 4161264FFFFFFFFF 3BD79CA100000000 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