Version2.4 2021-05-16T17:52:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 17-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1CSc2nc(c(c(n2)[O-])CCSCC(C)C)C)[N+](=O)[O-] C37637384 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1CSc2nc(c(c(n2)[O-])CCSCC(C)C)C)[N+](=O)[O-] C01[X(C19H24N3O3S2)] 147 C1 461 CC(CSCCc1c([O-])nc(nc1C)SCc1cc(ccc1C)[N+](=O)[O-])C CC(CSCCc1c([O-])nc(nc1C)SCc1cc(ccc1C)[N+](=O)[O-])C CC(C)CSCCc1c(C)nc(SCc2cc(ccc2C)[N+]([O-])=O)nc1[O-] InChIKey=LJLAKZAELILYDG-UHFFFAOYSA-M InChI=1S/C19H25N3O3S2/c1-12(2)10-26-8-7-17-14(4)20-19(21-18(17)23)27-11-15-9-16(22(24)25)6-5-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,21,23)/p-1 InChI=1/C19H25N3O3S2/c1-12(2)10-26-8-7-17-14(4)20-19(21-18(17)23)27-11-15-9-16(22(24)25)6-5-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,20,21,23)/p-1/fC19H24N3O3S2/q-1 Cc1ccc(cc1CSc2nc(c(c(n2)[O-])CCSCC(C)C)C)[N+](=O)[O-] C01[X(C19H24N3O3S2)] 147 C01 461 CC(CSCCc1c([O-])nc(nc1C)SCc1cc(ccc1C)[N+](=O)[O-])C CC(CSCC[C]1[C]([N][C]([N][C]1=O)SC[C]1[CH][C]([CH][CH][C]1C)[N]([O])[O])C)C C[C]1[CH][CH][C]([CH][C]1CS[C]2[N][C](C)[C](CCSCC(C)C)C(=O)[N]2)N([O])[O] InChIKey=HFQZAKBUGUATBU-UHFFFAOYSA-N InChI=1S/C19H24N3O3S2/c1-12(2)10-26-8-7-17-14(4)20-19(21-18(17)23)27-11-15-9-16(22(24)25)6-5-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3 InChI=1/C19H24N3O3S2/c1-12(2)10-26-8-7-17-14(4)20-19(21-18(17)23)27-11-15-9-16(22(24)25)6-5-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3 2592.4761433387 -1916.3843231 1-A 23216.2056 108 353 461 |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| -91.83118 -91.82567 -20.52468 -20.52331 -20.34899 -15.77868 -15.39909 -15.39381 -11.21329 -11.19827 -11.18289 -11.18258 -11.17819 -11.17734 -11.17213 -11.16779 -11.16700 -11.16434 -11.15416 -11.15200 -11.14992 -11.14285 -11.14227 -11.13292 -11.11144 -11.11116 -11.07721 -8.84167 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12.00000 14.00307 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4949.9089 38035.5345 41228.9367 0.99995 -0.00928 -0.00200 0.00928 0.99995 0.00295 0.00198 -0.00297 0.99999 1 0.01750 0.00228 0.00210 0.36460 0.04745 0.04377 17.23 20.17 29.20 32.63 49.49 55.14 75.15 87.31 109.36 137.46 145.59 147.50 157.24 176.29 194.07 214.17 223.34 269.09 284.24 316.28 329.33 344.27 362.56 380.59 401.76 405.67 490.70 500.73 520.04 539.76 563.37 568.71 599.98 634.56 639.43 668.11 702.62 720.70 819.78 842.75 858.91 889.09 930.25 944.85 946.85 1003.92 1095.47 1134.25 1136.25 1167.70 1187.41 1199.23 1206.48 1242.96 1249.70 1267.87 1313.97 1315.80 1352.24 1377.20 1410.69 1439.25 1460.61 1492.04 1495.85 1507.00 1521.80 1544.96 1575.28 1576.42 1598.25 1602.56 1671.59 1674.43 1691.63 1716.91 1730.87 1760.38 1770.01 1776.33 1847.66 1848.59 1869.75 1870.78 1884.53 1930.40 1955.18 1955.94 1987.01 2025.26 2046.01 2053.19 2069.25 2079.19 2156.65 2170.10 2187.23 2214.56 2239.94 2250.94 2257.35 2263.01 2296.83 2332.42 2340.30 2341.64 2343.48 2347.25 2348.44 2353.10 2357.10 2367.09 2367.50 2373.71 2378.31 2382.51 2390.85 2396.61 2537.50 2573.90 2581.44 2636.06 2662.76 4587.81 4594.58 4598.93 4602.72 4621.81 4635.05 4636.34 4648.38 4665.13 4674.70 4676.78 4679.15 4682.09 4692.92 4695.69 4729.54 4733.57 4753.52 4760.00 4778.60 4780.60 4847.83 4928.94 4941.05 0.439285 0.466367 0.467311 0.375535 -1915.945038 -1915.917956 -1915.917012 -1916.008789 3.078216D-04 MUNgauss RevisionA2.1 retrievium 16-May-2021 DUDE Cc1ccc(cc1CSc2nc(c(c(n2)[O-])CCSCC(C)C)C)[N+](=O)[O-] C37637384 RHF 6-31G(d) (6D,10F) C1 406.125910 |X|Y|Z| 49.201566 25.538979 141.926534 56.287939 14 6 7 16 11 2 1 |36.858105| |12.626795|36.858105| |7.607453|13.696064|36.858105| |5.022546|7.852183|13.787319|36.858105| |4.455715|6.883994|8.052498|13.814789|36.858105| |5.011483|7.924445|6.923759|7.897119|13.750713|36.858105| |7.486408|13.545410|7.901906|6.783124|7.922941|13.757607|36.858105| |6.341728|7.451181|4.990761|4.409853|5.042637|7.638296|12.598354|36.858105| |5.287634|5.406102|4.008992|3.571771|3.914661|5.176469|6.810852|10.437630|388.023441| |5.022012|4.367668|3.339779|2.897674|3.015498|3.698262|4.764441|6.705414|75.039681|36.858105| |3.962974|3.504192|2.838157|2.513912|2.597477|3.071648|3.720111|4.727925|52.342120|14.530618|53.358707| |3.468818|2.992380|2.488983|2.205794|2.244734|2.586930|3.076373|3.754293|35.139869|8.517510|19.160655|36.858105| |3.544768|2.969326|2.466055|2.164695|2.182415|2.501831|2.999552|3.645707|30.541079|7.235150|10.864852|13.989526|36.858105| |4.347668|3.525854|2.830624|2.440403|2.459451|2.867083|3.559588|4.474207|34.233917|8.338629|9.292090|7.879928|13.083313|36.858105| |5.459445|4.467192|3.379533|2.880840|2.952890|3.587464|4.705956|6.559178|50.625338|14.698229|10.958725|7.016424|7.908247|13.866084|53.358707| |4.052981|3.285864|2.697382|2.328651|2.323236|2.660778|3.250305|3.911690|27.433698|5.589874|6.462302|5.377194|8.117318|15.585344|11.457659|73.516695| |2.898623|2.462970|2.114340|1.877173|1.877822|2.104308|2.453909|2.861216|22.786875|4.599842|6.834483|7.490371|12.618929|7.522775|6.870769|12.031793|36.858105| |2.911110|2.416418|2.107426|1.851810|1.816642|1.998144|2.329230|2.613349|20.312560|3.873013|5.569654|5.453577|7.565843|5.937746|5.829985|10.582267|12.431880|36.858105| |2.301935|1.974486|1.767762|1.581284|1.552018|1.682358|1.911530|2.103747|16.015613|2.850096|4.089002|3.750592|4.591883|3.912079|4.194566|7.306608|6.861517|10.433292|388.023441| |2.274775|1.935078|1.761738|1.567396|1.514563|1.616420|1.831425|1.960567|14.665935|2.518789|3.534091|3.068855|3.595719|3.296380|3.707137|6.252174|4.543464|6.836573|74.469373|36.858105| |1.931467|1.679488|1.551212|1.397481|1.352507|1.431741|1.597984|1.695632|12.591025|2.100666|2.947225|2.500200|2.832569|2.629368|3.052751|4.966259|3.464774|4.522505|48.386751|12.414486|36.858105| |1.863077|1.623888|1.519917|1.369644|1.314019|1.376273|1.528601|1.595630|11.767912|1.921284|2.674901|2.212776|2.452263|2.326391|2.775091|4.368587|2.845868|3.613586|32.591672|7.595380|12.428432|36.858105| |1.813366|1.593042|1.472808|1.335124|1.298511|1.375750|1.527436|1.625833|11.884343|1.969943|2.727709|2.293482|2.624294|2.492800|2.895776|4.819242|3.204999|3.924003|41.062697|7.474166|12.437904|7.566841|36.858105| |2.800711|2.486405|2.142244|1.934130|1.964665|2.215381|2.542839|2.971570|27.223043|5.298251|10.776448|12.588567|7.539626|4.957583|6.138414|6.957590|6.263303|4.867527|26.227112|2.984432|2.488614|2.195576|2.253679|36.858105| |3.325817|4.514454|5.152256|7.801385|13.115132|7.777463|5.112709|3.855649|22.677526|2.524317|3.043290|1.958331|1.898874|2.100850|3.347755|3.551413|1.660673|1.603502|9.907691|1.359082|1.226909|1.194389|1.183236|1.748981|53.358707| |2.988543|3.886985|4.681733|7.082037|8.373659|5.413649|4.072640|3.173689|19.342701|2.228914|2.728165|1.780703|1.733100|1.901178|2.971865|3.240536|1.534682|1.497068|9.335348|1.292258|1.173293|1.149872|1.131168|1.607827|21.650305|73.516695| |2.983920|3.891210|4.104728|5.425097|8.369115|7.054168|4.663923|3.796144|22.526621|2.488309|3.014515|1.935330|1.868175|2.056343|3.276303|3.464365|1.634227|1.560249|9.676029|1.315102|1.190194|1.152720|1.152046|1.735087|21.688930|16.041268|73.516695| |17.606176|8.803521|5.792221|4.241484|3.962537|4.600035|6.761006|6.674402|37.034508|5.429915|5.589422|3.680544|3.938647|5.205364|9.053377|8.895002|3.190329|3.170900|17.589635|2.414117|2.032462|1.937509|1.926949|2.890252|4.157633|4.859219|4.995518|0.500000| |17.576875|8.890591|6.030581|4.352824|3.998711|4.554150|6.550714|6.164188|43.821640|6.014576|6.495923|4.048191|3.991829|4.736613|8.240884|7.405326|3.164736|3.166619|17.382724|2.393266|2.011579|1.930488|1.863580|3.220103|4.187882|4.923784|4.993472|0.305174|0.500000| |17.574623|8.887343|7.372814|4.805930|4.014225|4.191342|5.555487|4.687128|29.176859|4.027430|4.587751|3.066555|3.169887|3.771621|5.951676|6.489412|2.694868|2.796265|16.012664|2.288657|1.951681|1.911711|1.825351|2.552059|4.201956|5.096312|4.860190|0.300605|0.300834|0.500000| |7.109598|8.938697|17.719005|8.980591|5.704543|4.978432|5.631430|4.067276|24.640297|3.050976|3.604805|2.374111|2.373285|2.698706|4.247412|4.633759|2.066721|2.101027|12.605859|1.796702|1.583972|1.567586|1.497589|2.063888|5.686540|7.169324|6.060394|0.150041|0.158464|0.229483|0.500000| |4.097449|5.603352|8.879723|17.787600|8.931005|5.633664|4.910597|3.533929|21.292529|2.505683|3.023858|1.979279|1.945950|2.164291|3.394284|3.704481|1.713923|1.704098|10.484973|1.473501|1.324472|1.307100|1.266392|1.762357|9.771472|14.121815|8.819322|0.098183|0.100995|0.114255|0.215053|0.500000| |4.074251|5.633333|4.983416|5.648943|8.960531|17.778433|8.920138|7.101124|35.816199|3.564350|4.083823|2.522910|2.422911|2.745523|4.643523|4.515590|2.044393|1.914144|11.548700|1.544652|1.374936|1.315404|1.327260|2.178334|9.815543|8.842418|14.168001|0.108295|0.106505|0.096104|0.108042|0.124464|0.500000| |6.874208|6.843300|4.618284|3.932162|4.236994|5.747069|8.798470|17.640350|57.431211|7.257290|6.601798|4.020343|4.122920|5.496151|11.712389|8.658575|3.194764|2.910038|16.384986|2.137677|1.829756|1.710859|1.761574|3.080611|4.525396|5.024152|5.763497|0.235443|0.178244|0.139545|0.109236|0.089702|0.147312|0.500000| |4.727091|5.593674|4.212270|4.000088|4.833035|7.420960|8.951994|17.607069|56.594533|5.479664|5.644561|3.374806|3.277962|3.919518|7.293328|6.232444|2.637922|2.380447|13.932127|1.813567|1.586644|1.490068|1.535209|2.745135|5.330192|5.635149|7.213247|0.139086|0.126842|0.104471|0.096656|0.091112|0.227590|0.302743|0.500000| |2.743064|2.361746|2.033828|1.817823|1.827452|2.049760|2.373619|2.779251|21.285834|4.157458|5.841708|5.769593|8.968389|7.096285|6.487899|13.005177|17.573643|8.921757|45.932974|4.278602|3.373404|2.748974|3.279322|4.862224|2.210533|2.666876|2.853173|0.085256|0.081007|0.070925|0.055067|0.046165|0.055647|0.087247|0.072338|0.500000| |2.566573|2.231868|1.940482|1.744229|1.752946|1.954637|2.242053|2.594124|21.081470|4.082229|6.420869|7.066997|8.850705|5.549927|5.708243|8.786167|17.554355|8.847697|46.501529|4.223678|3.362842|2.748340|3.090781|7.248482|2.132067|2.580521|2.753879|0.076777|0.078088|0.066564|0.052651|0.044484|0.053168|0.078461|0.067326|0.302664|0.500000| |2.981502|2.460346|2.155886|1.887079|1.839556|2.012292|2.346717|2.598022|20.722300|3.905722|5.811198|5.658743|6.913392|5.309842|5.604231|8.839856|8.805387|17.570450|56.441917|6.432724|4.333246|3.620179|3.575480|5.303430|2.205913|2.697164|2.791499|0.087847|0.092286|0.080091|0.060045|0.048318|0.053270|0.078994|0.065127|0.174090|0.209665|0.500000| |3.214616|2.605855|2.260539|1.963198|1.911236|2.100488|2.475328|2.760967|20.738874|3.931303|5.327456|4.891270|6.917727|6.525609|6.260115|13.020504|8.901517|17.638216|56.322465|6.604505|4.364805|3.611169|3.902542|4.113876|2.278305|2.778010|2.879145|0.099552|0.095453|0.086492|0.062929|0.050053|0.055421|0.087179|0.069224|0.217391|0.174419|0.300345|0.500000| |2.356490|1.992604|1.818846|1.611662|1.549316|1.648185|1.871023|1.988484|15.081181|2.580436|3.664050|3.169158|3.605548|3.257583|3.730460|5.978786|4.369480|6.608738|56.662602|17.560094|8.847975|7.175593|5.481784|3.125313|1.887634|2.348087|2.377229|0.068437|0.069794|0.066232|0.051778|0.042122|0.043567|0.059754|0.050733|0.109011|0.114429|0.200073|0.172358|0.500000| |2.430528|2.044556|1.859316|1.642925|1.579341|1.683760|1.918149|2.044704|14.999092|2.571664|3.517694|3.003343|3.588938|3.457111|3.874796|6.811703|4.376995|6.489019|56.392207|17.546829|8.820398|6.795584|6.904616|2.817493|1.919951|2.384702|2.417665|0.072468|0.070106|0.068511|0.052904|0.042857|0.044472|0.062583|0.052332|0.117908|0.107987|0.162719|0.201976|0.302432|0.500000| |1.824431|1.600416|1.479298|1.340150|1.302792|1.380241|1.533351|1.631538|12.261200|2.040243|2.907238|2.479176|2.754764|2.497317|2.919022|4.617075|3.388439|4.270156|46.626865|8.919951|17.512749|8.921934|8.907762|2.537821|1.614991|2.016770|2.052783|0.052988|0.053144|0.050888|0.041798|0.035306|0.036972|0.048541|0.042565|0.090513|0.094853|0.116381|0.109051|0.211475|0.174237|0.500000| |1.939679|1.681872|1.578363|1.416558|1.352031|1.412014|1.571634|1.631212|11.876807|1.931545|2.650729|2.170997|2.425970|2.357475|2.821082|4.494847|2.768603|3.513593|29.960028|6.875726|8.764192|17.522507|6.819710|2.111952|1.668453|2.101029|2.096054|0.056235|0.055309|0.055782|0.045453|0.037588|0.037340|0.048814|0.042214|0.075019|0.072730|0.096619|0.101667|0.177280|0.201336|0.173561|0.500000| |1.685199|1.487016|1.400341|1.271655|1.222898|1.276580|1.406646|1.464547|10.772632|1.738067|2.421004|1.986029|2.176340|2.069508|2.496343|3.873165|2.503409|3.052740|27.317975|5.499673|8.764930|17.531102|6.938816|1.986690|1.522559|1.919619|1.923411|0.048536|0.048307|0.047972|0.040066|0.033843|0.034010|0.043399|0.038231|0.067875|0.068038|0.084544|0.084167|0.144199|0.139478|0.212729|0.301486|0.500000| |1.901436|1.653640|1.551566|1.395504|1.334449|1.394401|1.549671|1.610402|11.993287|1.951826|2.739061|2.259774|2.464813|2.315819|2.787223|4.272052|2.817201|3.592987|30.766545|6.924936|8.746327|17.541288|5.486724|2.264772|1.649009|2.076256|2.073973|0.054365|0.055199|0.054377|0.044595|0.037031|0.036931|0.047694|0.041600|0.073910|0.076123|0.104390|0.098334|0.216287|0.166796|0.213648|0.301376|0.301419|0.500000| |1.814660|1.599864|1.469386|1.335299|1.307563|1.394121|1.548387|1.665677|12.211051|2.042705|2.839027|2.414063|2.791234|2.622873|3.009430|5.084196|3.510150|4.171605|46.661172|6.770693|8.741057|5.485830|17.589834|2.377122|1.622802|2.018423|2.072673|0.053890|0.051888|0.050215|0.041214|0.035061|0.037536|0.050251|0.043881|0.102331|0.094899|0.102036|0.112687|0.138389|0.170739|0.212451|0.139373|0.141401|0.122437|0.500000| |1.647951|1.463079|1.363047|1.243726|1.210274|1.276117|1.405688|1.487849|10.863078|1.774185|2.460667|2.044589|2.294844|2.184521|2.583470|4.177484|2.739233|3.234984|31.798303|5.457291|8.786386|6.945588|17.526559|2.030514|1.509960|1.891825|1.922347|0.048315|0.046933|0.046172|0.038529|0.032917|0.034275|0.044465|0.039215|0.077649|0.074574|0.083845|0.088805|0.123103|0.140688|0.213148|0.169684|0.209831|0.141629|0.301300|0.500000| |1.880630|1.645556|1.523141|1.376452|1.333950|1.410809|1.569564|1.663998|11.994884|1.981844|2.702535|2.248767|2.597612|2.537114|2.951694|5.010132|3.109005|3.806363|36.445612|6.779511|8.782570|6.843852|17.521857|2.164311|1.650787|2.062843|2.093940|0.055856|0.053170|0.052892|0.043155|0.036276|0.037690|0.050382|0.043582|0.089497|0.081135|0.095395|0.110405|0.140659|0.205097|0.173560|0.202049|0.170338|0.139561|0.301958|0.301225|0.500000| |2.761114|2.499284|2.167056|1.971261|2.010441|2.262905|2.571745|2.972014|28.305110|5.091864|10.645410|8.952365|5.630828|4.196753|5.593454|5.986614|4.659660|3.913538|22.004728|2.622800|2.231307|2.010835|2.022407|17.612869|2.444493|2.933705|3.172641|0.077364|0.089084|0.069751|0.057771|0.049932|0.061984|0.083176|0.076383|0.106524|0.142790|0.119987|0.095630|0.077049|0.069217|0.063275|0.053872|0.050923|0.058033|0.058636|0.051190|0.054140|0.500000| 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