Version2.0 2020-07-29T22:30:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccccc4[N+](=O)[O-])CCC3 C09509635 RHF 6-31G(d) (6D,7F) Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccccc4[N+](=O)[O-])CCC3 C01[X(C18H16N4O4S2)] 126 C1 460 O=C(Nc1ccccc1[N+](=O)[O-])CSc1nc2sc3c(c2c(=O)n1C)CCC3 O=C(Nc1ccccc1[N+](=O)[O-])CSc1nc2sc3c(c2c(=O)n1C)CCC3 CN1C(=O)c2c3CCCc3sc2N=C1SCC(=O)Nc4ccccc4[N+]([O-])=O InChIKey=SYAXAFUMHCBAMG-UHFFFAOYSA-N InChI=1S/C18H16N4O4S2/c1-21-17(24)15-10-5-4-8-13(10)28-16(15)20-18(21)27-9-14(23)19-11-6-2-3-7-12(11)22(25)26/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,23) InChI=1/C18H16N4O4S2/c1-21-17(24)15-10-5-4-8-13(10)28-16(15)20-18(21)27-9-14(23)19-11-6-2-3-7-12(11)22(25)26/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,23)/f/h19H Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccccc4[N+](=O)[O-])CCC3 C01[X(C18H16N4O4S2)] 126 C01 460 O=C(Nc1ccccc1[N+](=O)[O-])CSc1nc2sc3c(c2c(=O)n1C)CCC3 O=C(N[C]1[CH][CH][CH][CH][C]1[N]([O])[O])CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1C)CCC3 CN1[C]([N][C]2SC3=C(CCC3)[C]2C1=O)SCC(=O)N[C]4[CH][CH][CH][CH][C]4N([O])[O] InChIKey=SYAXAFUMHCBAMG-UHFFFAOYSA-N InChI=1S/C18H16N4O4S2/c1-21-17(24)15-10-5-4-8-13(10)28-16(15)20-18(21)27-9-14(23)19-11-6-2-3-7-12(11)22(25)26/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,23) InChI=1/C18H16N4O4S2/c1-21-17(24)15-10-5-4-8-13(10)28-16(15)20-18(21)27-9-14(23)19-11-6-2-3-7-12(11)22(25)26/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,23)/f/h19H 2758.6426329979 -2003.1290004 1-A 19274.6722 108 352 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98122 -91.97582 -20.62009 -20.61634 -20.56881 -20.53653 -15.87495 -15.64245 -15.62770 -15.57836 -11.39293 -11.38030 -11.36900 -11.34165 -11.31816 -11.31496 -11.29182 -11.27766 -11.27359 -11.27230 -11.25711 -11.25392 -11.25364 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0.00056 -0.00060 -0.00056 1.00000 1 0.01600 0.00287 0.00244 0.33334 0.05981 0.05087 12.41 24.03 39.92 41.68 69.09 104.39 112.71 131.41 145.40 161.93 185.21 198.49 208.75 230.69 238.03 270.55 302.68 340.57 373.90 420.39 443.43 446.56 524.49 534.07 542.02 545.64 590.85 622.67 642.92 644.10 681.79 745.43 829.64 832.79 856.93 898.06 903.17 916.25 932.30 1003.60 1017.88 1053.60 1054.79 1065.75 1090.13 1121.85 1162.08 1214.18 1220.60 1252.02 1252.24 1288.88 1290.35 1301.29 1359.44 1391.71 1392.96 1417.61 1443.97 1468.50 1503.50 1523.67 1552.91 1570.43 1598.90 1645.09 1658.81 1671.00 1714.11 1717.65 1761.32 1790.28 1818.19 1823.23 1833.11 1838.47 1860.86 1876.47 1916.44 1930.97 1936.64 1971.60 1993.67 2022.70 2078.88 2093.70 2107.48 2124.09 2137.42 2141.67 2277.30 2294.31 2303.87 2307.79 2316.95 2346.15 2364.92 2373.19 2373.70 2388.85 2390.28 2424.93 2459.43 2509.71 2570.06 2572.30 2587.56 2680.34 2798.71 2855.21 4609.77 4626.92 4647.53 4673.26 4674.03 4703.24 4710.99 4723.96 4771.79 4787.33 4862.14 4891.10 4892.91 4959.84 5009.92 5549.10 0.354859 0.378355 0.379299 0.296717 -2002.774141 -2002.750646 -2002.749701 -2002.832283 2.769814D-04 MUNgauss RevisionA2.0 retrievium 29-Jul-2020 DUDE Cn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccccc4[N+](=O)[O-])CCC3 C09509635 RHF 6-31G(d) (6D,10F) C1 416.061299 |X|Y|Z| 54.679717 126.931406 13.161192 45.036386 22 6 7 16 17 3 2 |36.858105| |12.993989|53.358707| |7.762797|18.394916|36.858105| |7.026317|11.404357|15.882104|73.516695| |5.103150|10.881699|13.199498|14.387302|36.858105| |3.779488|6.864308|7.318987|11.086084|13.245591|36.858105| |3.155519|5.573570|5.142999|7.807038|8.258479|14.258284|36.858105| |3.252072|5.904074|4.817931|6.859340|7.372632|7.387444|10.932233|388.023441| |4.621561|9.761252|7.893195|9.569359|13.991351|8.201300|7.741858|77.935292|36.858105| |5.189403|11.041565|6.689048|8.371278|7.877512|5.244845|5.015888|49.856234|14.017884|53.358707| |7.721655|18.968567|7.852724|9.638340|7.042947|4.622774|4.109407|35.034955|8.524521|20.262073|36.858105| |6.542521|9.726519|4.749313|6.864050|4.256820|3.233307|3.002514|25.284544|4.893620|9.805800|10.753900|388.023441| |4.114980|6.455422|3.704223|5.431454|3.715173|2.978462|2.941076|26.587511|4.636984|9.378990|6.991788|74.838818|36.858105| |3.394323|4.903589|2.920409|4.483087|2.876734|2.408099|2.384684|20.645940|3.384853|6.055518|4.643723|49.871245|12.534417|36.858105| |3.455382|4.709526|2.781567|4.360317|2.652962|2.229450|2.170781|18.142562|3.002571|5.199383|4.218809|47.666026|7.984469|15.951933|73.516695| |2.770004|4.053314|2.530120|3.926308|2.568302|2.216382|2.248478|19.654086|3.037028|5.183045|3.724379|34.158297|7.968898|13.932276|14.848938|53.358707| |2.351851|3.356313|2.141648|3.395823|2.162285|1.907996|1.937521|16.476350|2.486439|4.054105|2.943093|26.040607|5.075918|7.656664|11.530998|18.612191|36.858105| |2.280346|3.155127|2.007022|3.228038|1.985224|1.754632|1.757937|14.568960|2.227890|3.588175|2.690956|24.302380|4.260477|6.379087|11.850604|10.642036|13.617675|36.858105| |1.967005|2.704029|1.752782|2.854930|1.737242|1.559632|1.566921|12.795640|1.923846|3.019693|2.252655|19.524699|3.262573|4.367616|8.115677|7.014845|7.880022|13.825447|36.858105| |1.778413|2.475652|1.630105|2.658696|1.637217|1.487783|1.510556|12.354219|1.817424|2.811803|2.057126|17.202712|2.905217|3.673318|6.454259|6.145938|6.741480|7.892277|13.725260|36.858105| |1.808165|2.563407|1.695887|2.744326|1.728002|1.574027|1.615832|13.415768|1.944395|3.011090|2.157807|17.746344|3.119115|3.867570|6.395471|6.967076|7.797403|6.887973|8.026571|13.880075|36.858105| |2.044736|2.942391|1.925819|3.074509|1.975183|1.778398|1.831630|15.546160|2.265413|3.583518|2.538889|21.147599|3.970995|5.086705|7.829062|10.599812|13.533331|7.971383|6.941340|7.933762|13.681305|36.858105| |1.992274|2.930472|1.949011|3.094472|2.043895|1.859856|1.950635|16.856038|2.377927|3.712537|2.542910|20.213810|3.856779|4.444026|6.583660|8.835113|7.566102|5.069869|4.538425|5.164009|7.909646|13.081170|53.358707| |1.782003|2.609580|1.762035|2.824479|1.852929|1.712321|1.804634|15.359104|2.128196|3.241801|2.221190|17.258158|3.132791|3.492696|5.390599|6.312245|5.352950|4.091646|3.951384|4.763033|7.244138|8.386844|21.806770|73.516695| |2.174518|3.269985|2.172468|3.402269|2.314634|2.092798|2.217648|19.760205|2.760408|4.364102|2.902620|22.645218|4.562904|4.927675|6.903446|9.840597|6.751034|4.529449|3.853218|4.070015|5.443499|8.293831|21.533997|16.108158|73.516695| |2.578469|4.280262|3.830436|6.291393|5.181864|8.005297|12.681563|45.503568|4.808719|4.899309|3.107933|17.266565|2.399178|2.017441|3.301068|2.630470|1.701538|1.555372|1.405845|1.366393|1.458811|1.631085|2.369556|2.906339|3.472317|36.858105| |2.630438|4.259258|3.970735|6.971100|5.002969|8.011893|8.074673|33.132508|4.178878|4.386781|2.936038|16.406379|2.199218|1.871051|3.114577|2.409993|1.570291|1.455436|1.320395|1.276284|1.348618|1.495860|2.142054|2.630483|3.097735|12.254301|36.858105| |3.265134|5.407689|5.554587|10.112461|6.986501|12.657650|8.093292|34.248576|5.000604|5.102706|3.521247|18.895288|2.432380|2.040329|3.418988|2.574532|1.661863|1.548711|1.394051|1.333437|1.400495|1.559910|2.207441|2.683470|3.194013|7.618154|12.268434|36.858105| |17.616129|12.330091|6.014053|9.815217|4.378216|3.356612|2.880710|21.447445|4.139168|6.485004|6.854322|48.169643|4.190901|3.544857|6.555143|3.889331|2.433430|2.388104|2.052021|1.837999|1.854927|2.094104|2.745135|3.192837|3.897237|2.387835|2.406586|2.930871|0.500000| |17.615894|12.328918|6.018766|9.827336|4.379538|3.359780|2.883140|21.449643|4.138505|6.483305|6.850979|48.121345|4.189506|3.542796|6.549896|3.887711|2.433334|2.377131|2.045320|1.838365|1.860619|2.102023|2.765150|3.228865|3.911968|2.386279|2.425676|2.928196|0.299386|0.500000| |17.731413|12.585319|7.804216|15.472438|4.919424|3.814475|3.100560|21.626719|4.161820|5.882993|5.734499|34.034489|3.359572|2.849419|5.150595|3.264243|2.076641|2.022075|1.772704|1.616652|1.641069|1.834635|2.446252|2.889809|3.466491|2.583664|2.718971|3.450982|0.300526|0.300524|0.500000| |3.833517|6.187904|3.685294|5.377579|3.826415|3.094487|3.110154|28.955588|4.919468|9.844690|6.615270|56.360108|17.624353|8.866729|10.973084|9.744792|4.755166|3.937275|3.086910|2.804012|3.048735|3.875922|5.290162|5.614127|8.450104|2.525196|2.274778|2.504163|0.110338|0.103604|0.088779|0.500000| |3.833933|6.186471|3.684801|5.377838|3.824634|3.094847|3.110753|28.930990|4.913514|9.828470|6.610597|56.360053|17.624178|8.863345|10.972592|9.739456|4.760520|3.893926|3.067266|2.807284|3.075852|3.929285|5.438335|5.816056|8.604419|2.521710|2.289356|2.501170|0.103643|0.110351|0.088779|0.303694|0.500000| |2.696703|4.061514|2.579783|3.969249|2.688859|2.335322|2.412030|21.680142|3.256993|5.540861|3.780418|32.185290|7.823781|9.422146|10.835925|26.054468|9.429655|5.790126|4.295639|4.037997|4.821999|7.424972|10.304504|9.212172|18.164976|2.064959|1.863430|1.973046|0.076297|0.076316|0.065298|0.215103|0.215861|0.500000| |2.497982|3.392498|2.123089|3.418674|2.065206|1.806070|1.787797|14.705191|2.299383|3.740132|2.882969|27.201055|4.549307|7.114135|15.718332|9.765665|8.943460|17.857146|8.971390|5.642918|4.970793|5.668938|5.593142|6.031525|6.914572|1.573500|1.483384|1.594442|0.073560|0.072829|0.060982|0.113793|0.111325|0.145797|0.500000| |1.902040|2.575649|1.671907|2.746649|1.641416|1.476570|1.473568|11.876757|1.795319|2.796551|2.112513|18.299539|2.926653|3.813413|7.413377|5.700683|5.637644|9.012374|17.722635|8.910215|5.685380|4.987933|4.917975|5.768127|5.642722|1.327647|1.256440|1.329926|0.055378|0.055064|0.047865|0.076801|0.076046|0.098584|0.218183|0.500000| |1.624140|2.249422|1.494073|2.455087|1.498952|1.372853|1.393335|11.272267|1.648783|2.518636|1.845111|15.196679|2.497918|3.052767|5.430626|4.899430|4.885665|5.623742|8.865785|17.747641|8.956654|5.643454|5.717178|7.309323|6.043516|1.270586|1.191302|1.240303|0.046571|0.046579|0.041346|0.067330|0.067394|0.091632|0.124120|0.213489|0.500000| |1.666502|2.372463|1.588974|2.580926|1.630698|1.501385|1.551464|12.830448|1.829507|2.791005|1.981608|15.896977|2.754342|3.260859|5.373952|5.677247|5.606679|4.966978|5.678389|8.942593|17.804060|8.973911|10.143825|14.903197|9.042924|1.412854|1.303001|1.342202|0.047248|0.047463|0.042335|0.075667|0.076586|0.114512|0.107947|0.124457|0.214720|0.500000| |2.348923|3.841289|3.320025|5.461904|4.325369|5.946979|8.752837|41.288125|4.224648|4.487403|2.839934|16.178831|2.291028|1.946027|3.175600|2.567013|1.670464|1.521437|1.381255|1.351248|1.448968|1.616517|2.367905|2.926386|3.465190|17.561683|8.643952|5.648542|0.060469|0.061476|0.064965|0.066502|0.067784|0.056239|0.042496|0.036163|0.034964|0.039184|0.500000| |2.409916|3.943794|3.446759|5.700949|4.491803|6.301435|8.867717|40.327774|4.287630|4.527360|2.886717|16.357912|2.294325|1.946860|3.186569|2.555700|1.661810|1.520434|1.378884|1.343611|1.434763|1.599335|2.326114|2.859432|3.405508|17.523327|8.638196|6.169645|0.063149|0.061612|0.066952|0.068031|0.066106|0.055781|0.042636|0.036187|0.034767|0.038688|0.302703|0.500000| |2.514310|4.014001|3.671134|6.502613|4.468489|6.501107|6.543234|29.911176|3.812639|4.108047|2.772578|15.724653|2.111349|1.809305|3.019893|2.335671|1.528393|1.418371|1.290480|1.249646|1.320086|1.460207|2.091856|2.579450|3.011756|8.803672|17.570055|8.797887|0.063341|0.065587|0.072277|0.059863|0.061686|0.050087|0.040102|0.034134|0.032454|0.035491|0.225533|0.175687|0.500000| |2.374965|3.743946|3.403087|6.122546|4.060064|5.818937|5.850561|27.271042|3.476175|3.795465|2.579521|14.796702|1.987526|1.715619|2.872612|2.220145|1.459729|1.360218|1.241532|1.202476|1.266872|1.395793|1.994003|2.460104|2.865362|8.648822|17.581983|8.637929|0.061243|0.060829|0.068641|0.057290|0.056926|0.047520|0.038480|0.032920|0.031301|0.034090|0.189196|0.219940|0.303047|0.500000| |3.219043|5.196564|5.242323|9.963349|6.069249|8.888504|6.352130|30.045144|4.472115|4.745490|3.344927|18.268554|2.333900|1.974888|3.330867|2.488237|1.613192|1.512394|1.364281|1.302375|1.362114|1.511564|2.127323|2.585281|3.066621|6.169963|8.642891|17.535813|0.082035|0.078756|0.095764|0.067339|0.065484|0.052708|0.043369|0.036273|0.033709|0.036235|0.129584|0.158426|0.175584|0.219505|0.500000| |3.357185|5.388329|5.562838|11.024086|6.195126|8.777754|5.996013|29.000434|4.443301|4.751425|3.399385|18.524275|2.339731|1.980618|3.353124|2.484461|1.610866|1.511756|1.363502|1.300632|1.359259|1.508039|2.119946|2.580763|3.045096|5.644061|8.635729|17.591777|0.082052|0.084608|0.101251|0.065728|0.066969|0.052470|0.043392|0.036271|0.033664|0.036144|0.129621|0.129540|0.224623|0.188733|0.303748|0.500000| 2001.058995 -10236.557471 3682.673429 -208.946821 -4761.771869 2758.642832 -2003.129037 2.001034 40919FFFFFFFFFED 446A742C980DDB58 43EF5A47D0A82068 41BFBCEBEFFFFFFF B7DA22391F5F0C00 43A5F41C37CED4E6