Version2.4 2021-05-25T21:28:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 19-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)S(=O)(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)Cl)c4ncc(s4)[N+](=O)[O-])[O-] C24193022 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)S(=O)(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)Cl)c4ncc(s4)[N+](=O)[O-])[O-] C01[X(C20H13Cl1N3O6S2)] 129 C1 518 Clc1ccc(cc1)[C@@H]1N(c2ncc(s2)[N+](=O)[O-])C(=O)C(=C1S(=O)(=O)c1ccc(cc1)C)[O-] Clc1ccc(cc1)[C@@H]1N(c2ncc(s2)[N+](=O)[O-])C(=O)C(=C1S(=O)(=O)c1ccc(cc1)C)[O-] Cc1ccc(cc1)[S](=O)(=O)C2=C([O-])C(=O)N([C@H]2c3ccc(Cl)cc3)c4sc(cn4)[N+]([O-])=O InChIKey=UHSJZORUAAFFQY-INIZCTEOSA-M InChI=1S/C20H14ClN3O6S2/c1-11-2-8-14(9-3-11)32(29,30)18-16(12-4-6-13(21)7-5-12)23(19(26)17(18)25)20-22-10-15(31-20)24(27)28/h2-10,16,25H,1H3/p-1/t16-/m0/s1 InChI=1/C20H14ClN3O6S2/c1-11-2-8-14(9-3-11)32(29,30)18-16(12-4-6-13(21)7-5-12)23(19(26)17(18)25)20-22-10-15(31-20)24(27)28/h2-10,16,25H,1H3/p-1/t16-/m0/s1/fC20H13ClN3O6S2/h25h/q-1 Cc1ccc(cc1)S(=O)(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)Cl)c4ncc(s4)[N+](=O)[O-])[O-] C01[X(C20H13Cl1N3O6S2)] 129 C01 518 Clc1ccc(cc1)[C@@H]1N(c2ncc(s2)[N+](=O)[O-])C(=O)C(=C1S(=O)(=O)c1ccc(cc1)C)[O-] O=[C]1[C]([C@@H](N(C1=O)[C]1[N][CH][C](S1)[N]([O])[O])[C]1[CH][CH][C]([CH][CH]1)Cl)[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)[C]2[C@H]([C]3[CH][CH][C](Cl)[CH][CH]3)N([C]4[N][CH][C](S4)N([O])[O])C(=O)C2=O InChIKey=LUIKHXJERFROMY-INIZCTEOSA-N InChI=1S/C20H13ClN3O6S2/c1-11-2-8-14(9-3-11)32(29,30)18-16(12-4-6-13(21)7-5-12)23(19(26)17(18)25)20-22-10-15(31-20)24(27)28/h2-10,16H,1H3/t16-/m0/s1 InChI=1/C20H13ClN3O6S2/c1-11-2-8-14(9-3-11)32(29,30)18-16(12-4-6-13(21)7-5-12)23(19(26)17(18)25)20-22-10-15(31-20)24(27)28/h2-10,16H,1H3/t16-/m0/s1 3723.2951996968 -2631.8227357 1-A 18436.6528 126 392 518 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542.5771 551.2291 559.0207 574.4653 585.8633 630.0557 651.6685 692.1701 696.6443 706.5877 715.1848 728.0343 755.5950 760.5028 789.9925 811.0024 842.4246 871.6225 873.9097 879.3205 890.1040 893.7761 918.8855 922.0631 924.7528 932.6174 947.6940 948.5655 1005.4270 1073.7035 1078.2015 1089.4592 1090.6343 1093.5262 1106.0777 1110.1144 1119.0359 1170.0278 1170.6475 1184.7875 1191.4796 1194.6935 1199.7673 1233.5410 1241.6936 1273.0499 1276.4442 1304.2683 1308.3411 1310.4648 1312.3559 1323.3696 1328.7757 1352.3611 1398.6146 1432.9718 1435.2180 1459.7782 1471.6870 1491.2921 1505.0403 1524.3798 1558.4141 1564.0252 1569.4698 1580.0612 1632.6098 1640.6522 1656.6227 1672.3992 1679.8081 1732.9583 1768.4205 1778.3196 1805.6110 1811.9193 1812.1882 1880.4200 2012.1088 3198.3276 3248.7613 3272.2316 3281.8101 3350.3135 3351.7085 3380.6567 3382.8053 3399.2640 3400.8608 3412.1361 3436.4708 3451.6873 6.8332 7.2532 1.0588 7.1361 4.5449 6.7938 6.0423 6.8368 13.1450 10.9064 9.2131 10.0227 15.4018 9.4271 8.9197 5.9507 6.1925 11.2697 9.9246 13.5025 10.4666 6.8136 9.8860 10.8644 7.4323 6.3116 4.8318 8.1096 7.0120 5.4845 10.0590 7.6940 2.9477 3.0238 6.8066 9.3884 10.7464 3.8653 3.8085 10.6589 8.0516 3.7615 7.8148 6.3122 7.1027 6.8886 7.2933 11.6443 8.7824 6.9277 6.2931 3.3660 4.0574 5.1220 11.3886 5.9290 8.1924 6.3799 10.4026 4.3636 1.5436 8.1759 1.2798 1.7997 1.2517 9.2097 1.4563 1.4062 1.3624 1.5073 1.3695 1.4154 3.8981 2.9392 6.8693 1.5340 5.7635 2.4856 1.9305 2.6873 2.6693 5.7691 3.3401 3.1773 1.2265 1.6713 2.3466 1.8681 3.5948 2.8888 3.6064 13.9117 3.2859 1.3580 1.3073 3.7155 1.8404 2.4911 6.6326 2.4118 1.2782 9.0781 2.1661 1.0459 1.0879 12.7917 2.2903 2.2794 6.5838 5.7613 6.2899 5.4120 12.9596 5.3973 12.5422 13.0585 1.0374 1.1022 1.1021 1.0867 1.0912 1.0909 1.0894 1.0897 1.0959 1.0963 1.0932 1.0943 1.0971 0.0009 0.0019 0.0003 0.0026 0.0022 0.0080 0.0099 0.0135 0.0440 0.0473 0.0534 0.0716 0.1501 0.0953 0.1174 0.0835 0.1179 0.2919 0.2663 0.4548 0.4175 0.3257 0.5697 0.6474 0.5094 0.4533 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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 13275.5987 23395.1204 32164.6003 0.99964 0.02652 -0.00477 -0.02654 0.99963 -0.00520 0.00463 0.00532 0.99998 1 0.00652 0.00370 0.00269 0.13594 0.07714 0.05611 21.80 30.08 33.37 36.10 41.06 64.32 75.74 83.45 108.43 123.46 142.64 158.47 185.04 188.51 215.08 222.02 258.68 301.67 307.06 344.02 374.36 409.79 449.96 457.57 490.72 502.35 515.71 524.66 536.07 580.59 597.66 638.93 657.53 657.92 693.43 718.04 734.93 780.65 793.10 804.31 826.53 842.93 906.51 937.61 995.88 1002.32 1016.62 1028.99 1047.48 1087.13 1094.19 1136.62 1166.85 1212.06 1254.07 1257.36 1265.15 1280.66 1285.94 1322.07 1326.64 1330.51 1341.83 1363.52 1364.77 1446.59 1544.82 1551.29 1567.49 1569.18 1573.34 1591.40 1597.21 1610.04 1683.41 1684.30 1704.64 1714.27 1718.90 1726.20 1774.79 1786.52 1831.63 1836.52 1876.55 1882.41 1885.47 1888.19 1904.03 1911.81 1945.75 2012.29 2061.73 2064.96 2100.30 2117.43 2145.64 2165.42 2193.24 2242.21 2250.28 2258.12 2273.36 2348.96 2360.53 2383.51 2406.21 2416.87 2493.34 2544.36 2558.61 2597.87 2606.95 2607.33 2705.50 2894.98 4601.68 4674.24 4708.01 4721.79 4820.35 4822.36 4864.01 4867.10 4890.78 4893.08 4909.30 4944.31 4966.21 0.332283 0.358715 0.359659 0.269917 -2631.490452 -2631.464020 -2631.463076 -2631.552818 3.009961D-04 MUNgauss RevisionA2.1 retrievium 25-May-2021 DUDE Cc1ccc(cc1)S(=O)(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)Cl)c4ncc(s4)[N+](=O)[O-])[O-] C24193022 RHF 6-31G(d) (6D,10F) C1 489.993432 |X|Y|Z| 106.216153 76.000713 37.130184 66.923469 23 6 7 16 19 2 2 |36.858105| |12.606384|36.858105| |7.542759|13.737770|36.858105| |5.007831|7.895051|13.730888|36.858105| |4.435002|6.841936|7.953035|13.780471|36.858105| |5.016299|7.880492|6.872816|7.922170|13.706724|36.858105| |7.562464|13.675710|7.973646|6.892428|7.966215|13.794036|36.858105| |3.134976|4.172601|4.720843|6.949234|10.694723|6.915791|4.719344|388.023441| |2.879276|3.699341|3.898640|5.086057|7.385069|6.316626|4.379882|94.034608|73.516695| |2.873990|3.693001|4.461494|6.593271|7.345066|4.922228|3.828774|93.460517|13.631817|73.516695| |2.812840|3.580438|3.903214|5.154770|6.800422|5.457131|4.036632|78.985691|12.896485|13.332686|36.858105| |2.797052|3.485222|3.564020|4.332168|5.676391|5.407690|4.099145|49.190253|10.323705|8.782182|13.748410|36.858105| |2.429266|2.894806|2.989546|3.489326|4.101924|3.879124|3.227470|33.946751|7.259431|7.080545|8.238502|12.421270|36.858105| |2.262551|2.618628|2.642658|2.962960|3.393043|3.350696|2.908958|26.497912|5.954025|5.677441|5.484772|7.737656|16.003425|73.516695| |2.301992|2.736644|2.942248|3.509992|3.938018|3.489826|2.934618|34.290299|6.977110|7.840302|8.286393|8.084697|13.720725|14.881673|53.358707| |2.443575|2.985097|3.332115|4.234861|4.807433|3.921092|3.178282|48.266148|8.835226|11.657398|12.618405|7.836163|7.955983|9.598955|17.504166|36.858105| 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|1.727693|1.999747|2.139815|2.524943|2.812928|2.521990|2.139888|26.923977|6.672928|6.885359|4.312108|3.757735|3.795669|5.834337|5.940477|4.990436|0.116434|7.891842|6.889211|7.921428|13.778000|36.858105| |1.942300|2.288611|2.457663|2.963035|3.388856|2.991557|2.476403|34.218291|8.080829|8.372901|6.151456|5.122944|5.166818|7.425223|8.417418|7.501482|0.155468|13.715149|7.990454|6.886196|7.992271|13.775338|36.858105| |1.449838|1.636657|1.758382|2.016303|2.142832|1.936221|1.705901|18.963112|4.717746|5.129944|2.784595|2.479003|2.506990|4.041322|3.854845|3.147478|0.081774|4.210121|4.764688|7.024449|10.869772|7.019783|4.765289|448.794386| |2.064012|2.384683|2.565513|2.959729|3.162527|2.844804|2.493011|26.107408|5.502415|6.341496|5.282156|5.200615|7.870717|12.044720|19.163686|7.654613|0.194715|6.104976|4.978133|3.897215|3.595522|3.941696|5.057876|22.173792|36.858105| |1.960624|2.247888|2.466912|2.845298|2.935540|2.587637|2.296685|24.201158|5.077450|6.265367|4.496708|4.109834|5.291300|8.251290|11.198360|6.708947|0.196559|6.046930|5.671216|4.374218|3.796792|3.887633|4.709975|23.398046|14.661061|53.358707| |1.767482|1.982215|2.148498|2.406274|2.451313|2.213775|2.010780|19.513895|4.229181|5.030332|3.435545|3.279831|4.145253|7.020460|7.476605|4.556661|0.132060|4.341953|4.280300|3.639262|3.252010|3.268257|3.705718|21.262602|8.728298|19.200014|36.858105| |1.711439|1.901317|2.019695|2.225704|2.295320|2.127091|1.947354|17.939452|3.966570|4.474043|3.178607|3.204125|4.202440|7.664640|6.956981|3.961393|0.109762|3.698936|3.476621|3.045446|2.853756|2.964531|3.352293|19.139350|7.972988|11.381057|14.150658|36.858105| |1.873030|2.105357|2.200637|2.439136|2.595272|2.445298|2.207464|20.356683|4.508503|4.846417|3.828555|4.136677|6.160043|12.343721|9.515959|4.626435|0.119924|4.044374|3.488774|2.988645|2.885168|3.166860|3.771222|18.965828|10.908979|10.006318|7.439837|10.944976|388.023441| |1.549033|1.692386|1.781635|1.927729|1.972467|1.854082|1.724729|15.124745|3.408584|3.775517|2.579427|2.624207|3.286146|6.154548|5.077782|3.062502|0.085238|2.925433|2.815350|2.564697|2.439205|2.504158|2.732218|17.032767|5.031733|7.148160|7.756382|13.495423|48.903821|53.358707| |1.465014|1.591649|1.685697|1.817514|1.837540|1.718024|1.607048|14.054230|3.173267|3.568617|2.336631|2.329399|2.813016|5.137546|4.374282|2.770941|0.078546|2.703721|2.692719|2.497192|2.348695|2.351199|2.510103|16.700426|4.163592|6.328550|6.891990|8.499542|35.132246|21.604785|73.516695| |1.508664|1.637160|1.700897|1.823096|1.878895|1.794769|1.679265|14.254512|3.253105|3.500051|2.423628|2.530830|3.170481|6.179900|4.650543|2.782407|0.076188|2.637469|2.491931|2.288425|2.219730|2.316117|2.523779|15.682527|4.370735|5.757262|5.449745|8.529802|46.225983|21.634785|15.948710|73.516695| |2.946379|3.651850|3.525139|4.087597|5.479559|6.046507|4.566024|41.501758|9.871000|7.380299|7.941513|15.679234|7.952603|11.653725|7.418818|5.246429|0.122140|4.096364|3.208775|2.720651|2.722668|3.197116|4.075701|17.757486|4.018570|4.478769|2.757866|2.754227|24.914706|3.175143|3.700983|4.078227|73.516695| |17.539476|8.835635|5.832107|4.275045|3.972679|4.616690|6.783187|20.693936|4.925063|4.729802|2.580657|2.577093|2.232329|3.717739|2.868580|2.237458|0.063629|1.961678|1.839381|1.651485|1.577373|1.649752|1.837551|11.200293|1.892412|2.447587|1.628652|1.581753|12.296731|1.959251|2.424629|2.500694|4.888622|0.500000| |17.534887|8.842126|5.921021|4.314081|3.978660|4.580596|6.663777|20.709124|4.757322|4.703073|2.724620|2.784240|2.459056|4.138172|3.130466|2.382929|0.068279|2.037492|1.896000|1.681933|1.598504|1.677370|1.889765|11.258270|2.076103|2.661726|1.775570|1.737818|13.617243|2.149784|2.644394|2.752697|5.270153|0.302276|0.500000| |17.569828|8.830712|7.237162|4.742412|3.965455|4.165889|5.570673|20.664839|4.691959|4.912363|2.611891|2.549642|2.259644|3.741176|2.973746|2.329726|0.068117|2.021361|1.922846|1.710584|1.606723|1.659754|1.852463|11.358430|1.986459|2.605796|1.735824|1.670197|12.796540|2.066037|2.570537|2.616397|4.663843|0.301569|0.301666|0.500000| |6.981277|8.915197|17.696295|8.934428|5.658246|4.950319|5.654747|27.796872|5.834245|6.977095|3.344320|3.051163|2.663536|4.241313|3.639667|3.000502|0.091290|2.548669|2.452047|2.124561|1.944412|1.987122|2.249379|13.447693|2.395120|3.195290|2.072289|1.939188|14.726018|2.348652|2.928910|2.919358|5.299287|0.150328|0.153595|0.221923|0.500000| 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