Version2.4 2021-05-26T21:28:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 27-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)-c3ccccc3C2COC(=O)[C@@](CC(=O)[O-])(c4cccc(c4)[N+](=O)[O-])N C66349336 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)-c3ccccc3C2COC(=O)[C@@](CC(=O)[O-])(c4cccc(c4)[N+](=O)[O-])N C01[X(C24H19N2O6)] 147 C1 518 [O-]C(=O)C[C@@](c1cccc(c1)[N+](=O)[O-])(C(=O)OCC1c2ccccc2-c2c1cccc2)N [O-]C(=O)C[C@@](c1cccc(c1)[N+](=O)[O-])(C(=O)OCC1c2ccccc2-c2c1cccc2)N N[C@@](CC([O-])=O)(C(=O)OCC1c2ccccc2c3ccccc13)c4cccc(c4)[N+]([O-])=O InChIKey=BRQNRBLHGWITIA-XMMPIXPASA-M InChI=1S/C24H20N2O6/c25-24(13-22(27)28,15-6-5-7-16(12-15)26(30)31)23(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,25H2,(H,27,28)/p-1/t24-/m1/s1 InChI=1/C24H20N2O6/c25-24(13-22(27)28,15-6-5-7-16(12-15)26(30)31)23(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,25H2,(H,27,28)/p-1/t24-/m1/s1/fC24H19N2O6/q-1 c1ccc2c(c1)-c3ccccc3C2COC(=O)[C@@](CC(=O)[O-])(c4cccc(c4)[N+](=O)[O-])N C01[X(C24H19N2O6)] 147 C01 518 [O-]C(=O)C[C@@](c1cccc(c1)[N+](=O)[O-])(C(=O)OCC1c2ccccc2-c2c1cccc2)N O=C([C@]([C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])(C[C]([O])[O])N)OC[C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2 N[C@](C[C]([O])[O])([C]1[CH][CH][CH][C]([CH]1)N([O])[O])C(=O)OCC2[C]3[CH][CH][CH][CH][C]3[C]4[CH][CH][CH][CH][C]24 InChIKey=OXRYYEHJALTBNE-XMMPIXPASA-N InChI=1S/C24H19N2O6/c25-24(13-22(27)28,15-6-5-7-16(12-15)26(30)31)23(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,25H2/t24-/m1/s1 InChI=1/C24H19N2O6/c25-24(13-22(27)28,15-6-5-7-16(12-15)26(30)31)23(29)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21H,13-14,25H2/t24-/m1/s1 3069.1045554572 -1477.9476007 1-A 16586.0967 113 405 518 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1776.04 1782.19 1782.93 1832.12 1855.52 1873.19 1882.02 1893.93 1912.85 1935.35 1953.01 1972.64 1991.76 2020.22 2029.28 2068.17 2070.44 2080.70 2101.58 2126.47 2169.63 2226.13 2248.66 2294.33 2320.96 2328.25 2345.83 2351.70 2377.06 2382.65 2390.69 2395.22 2552.09 2557.87 2566.77 2577.16 2604.91 2608.80 2666.31 2681.82 2737.32 2867.56 4591.81 4618.96 4682.98 4704.52 4780.25 4815.22 4818.28 4830.20 4841.54 4847.72 4857.57 4862.54 4864.43 4894.65 4921.97 4942.78 4969.00 5295.73 5447.60 0.422677 0.447512 0.448456 0.363327 -1477.524924 -1477.500089 -1477.499145 -1477.584274 2.855241D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE c1ccc2c(c1)-c3ccccc3C2COC(=O)[C@@](CC(=O)[O-])(c4cccc(c4)[N+](=O)[O-])N C66349336 RHF 6-31G(d) (6D,10F) C1 431.124312 |X|Y|Z| 108.066491 60.790196 34.814695 61.154591 23 6 8 22 1 |36.858105| |13.723866|36.858105| |7.884875|13.712088|36.858105| |6.887974|7.987340|13.768656|36.858105| |7.991517|6.912313|7.900105|13.652960|36.858105| |13.745389|7.908966|6.790826|7.878690|13.754018|36.858105| |5.002019|4.524579|5.225369|8.174000|12.927786|7.336144|36.858105| |4.099760|3.576513|3.847920|5.165648|7.323911|5.804489|13.755569|36.858105| |3.177730|2.899661|3.164337|4.077974|4.994990|4.098590|7.979353|13.733369|36.858105| |2.898979|2.768796|3.138462|4.064216|4.518034|3.574723|6.895128|7.905219|13.732722|36.858105| |3.168123|3.142657|3.759474|5.115864|5.231648|3.853044|7.908905|6.810382|7.904451|13.709872|36.858105| |4.081857|4.069268|5.112430|8.068092|8.182264|5.170666|13.654103|7.890279|6.889848|7.973898|13.792296|36.858105| |4.459246|4.948666|7.258270|12.521376|7.949069|5.130361|7.947257|5.133115|4.461188|4.948641|7.273235|12.538734|36.858105| |3.696285|4.199793|5.856978|7.451987|5.384182|4.004599|5.395343|4.015894|3.710756|4.220859|5.906301|7.507777|12.480302|36.858105| |3.510825|4.253281|6.049891|6.286459|4.419498|3.547870|4.102923|3.200277|2.956171|3.268810|4.244675|5.102525|8.055055|13.468540|73.516695| |3.031707|3.620018|4.682404|4.583816|3.532809|2.999910|3.310114|2.712842|2.547187|2.790117|3.450575|3.910357|5.275502|8.087555|25.422836|36.858105| |2.807359|3.226405|3.978795|4.041314|3.296097|2.825466|3.179227|2.666803|2.539582|2.789163|3.389555|3.721146|4.636872|7.213919|15.341743|16.017461|73.516695| |2.737282|3.314807|4.091491|3.744780|2.963489|2.622509|2.734229|2.296614|2.160294|2.332019|2.793473|3.113876|4.038993|5.133206|14.201611|12.428893|13.978001|36.858105| |2.319983|2.710667|3.269165|3.142393|2.572326|2.271135|2.464015|2.113243|2.037987|2.239924|2.670827|2.851739|3.546687|4.377157|10.783803|7.778988|10.815348|12.287831|36.858105| |2.050882|2.376695|2.754635|2.599293|2.187618|1.982718|2.086189|1.824299|1.762208|1.910838|2.218287|2.348622|2.821994|3.255700|7.418131|4.887011|7.405801|7.255864|12.201075|36.858105| |2.114157|2.480713|2.844073|2.610232|2.191296|2.010915|2.053724|1.792492|1.713547|1.835875|2.119620|2.276785|2.751300|3.058692|6.980778|4.371340|6.493746|6.524978|8.023079|15.406457|73.516695| |1.827047|2.076242|2.366903|2.273372|1.956122|1.781821|1.893374|1.680932|1.642230|1.784972|2.045751|2.124153|2.478460|2.851873|6.163553|4.037955|6.545276|5.291065|8.089287|15.517706|15.185252|73.516695| |2.527178|3.012962|3.492461|3.151593|2.606662|2.386135|2.395161|2.058395|1.935283|2.053925|2.387498|2.634267|3.240013|3.991416|9.405637|7.696887|11.977290|12.412071|7.395018|6.052141|9.939800|8.712250|36.858105| |2.140493|2.473458|2.791562|2.594219|2.216807|2.045956|2.083758|1.830170|1.747727|1.860563|2.128540|2.285230|2.703946|3.276156|7.185239|5.487804|9.610733|7.412066|6.517864|6.142289|9.375527|9.932664|13.730579|36.858105| 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|2.535053|2.930209|2.984646|2.604069|2.315234|2.287166|2.064109|1.830256|1.685762|1.710138|1.895897|2.110183|2.432898|2.726170|5.484868|3.564524|6.302119|3.843559|3.037198|2.868816|5.204398|4.617559|5.118187|4.546866|5.155661|7.792173|13.093561|7.798117|53.358707| |2.233973|2.513503|2.527893|2.252454|2.045001|2.035589|1.848111|1.664347|1.544546|1.562464|1.711266|1.879681|2.121805|2.353374|4.628328|2.966148|5.340097|3.165230|2.629534|2.537376|4.578122|4.188116|4.077009|3.911056|4.691102|7.089513|8.363605|5.421561|21.633988|73.516695| |2.948401|3.469771|3.434513|2.903475|2.577451|2.588704|2.242025|1.971991|1.789319|1.797015|1.993832|2.257939|2.621233|2.877583|5.754308|3.602860|6.225222|3.781408|2.934830|2.728415|5.020610|4.329420|4.660708|3.911222|4.101775|5.415153|8.353305|7.062463|21.694680|16.052166|73.516695| |3.057750|3.875797|4.843331|4.101307|3.162960|2.838077|2.810555|2.335533|2.156151|2.289464|2.730535|3.129834|4.160617|4.745555|12.895334|7.781430|9.546472|13.038795|7.590831|6.070147|11.924354|7.831783|7.853078|5.262624|4.015501|3.819478|4.568752|6.699829|5.113984|5.457985|6.920372|53.358707| |17.706709|8.917079|5.626587|4.959013|5.666859|8.921580|4.040514|3.541667|2.818471|2.553127|2.720587|3.353720|3.562861|3.071431|5.263278|2.637273|4.395155|2.434645|2.086390|1.877771|3.456183|2.997518|2.298354|1.975343|1.858890|1.974825|2.300468|2.535687|3.304308|3.856584|5.036345|3.684156|0.500000| |8.917598|17.717150|8.929221|5.670845|4.972422|5.637615|3.605349|2.978373|2.491869|2.399917|2.692509|3.341888|4.014910|3.608997|6.800883|3.404876|5.384432|3.268929|2.655582|2.382238|4.496770|3.689523|3.055063|2.505771|2.314466|2.479272|3.015177|3.484621|4.296631|4.786842|6.819136|5.336101|0.215599|0.500000| 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|1.995328|2.281895|2.590461|2.455954|2.107960|1.930520|2.013291|1.777656|1.716917|1.846469|2.114554|2.233686|2.621214|3.171009|6.894126|5.138352|8.994841|6.827553|7.520369|7.524664|10.165328|13.369824|8.906364|17.766935|8.964197|5.661958|5.004962|5.661579|4.928515|5.723942|5.715288|6.561465|0.051117|0.063617|0.082019|0.048681|0.046048|0.043675|0.048861|0.062120|0.072723|0.087084|0.086299|0.146627|0.232509|0.500000| |1.786863|2.005595|2.176588|2.046000|1.815007|1.711524|1.723591|1.552353|1.494307|1.574518|1.753883|1.851316|2.101553|2.452532|5.000074|3.474125|6.423123|4.050217|3.887546|4.026610|6.495293|7.351720|5.629090|8.923260|17.726576|8.960354|5.692731|4.960848|5.677795|7.162725|6.049679|4.575457|0.046759|0.056874|0.066923|0.043768|0.040896|0.038526|0.041822|0.050492|0.057199|0.066510|0.069502|0.088370|0.113879|0.217515|0.500000| |1.935625|2.173844|2.280277|2.090250|1.875912|1.814215|1.741437|1.570524|1.486230|1.533732|1.691492|1.820158|2.058314|2.349226|4.702815|3.158425|5.805494|3.517492|3.057745|3.035117|5.277281|5.179191|4.907258|5.623796|8.884463|17.790401|8.909615|5.623499|9.783537|14.179921|8.824894|4.308779|0.051362|0.062974|0.069335|0.046427|0.041935|0.038415|0.040348|0.047623|0.055025|0.061747|0.068474|0.072924|0.085167|0.124241|0.213703|0.500000| |3.249274|4.091531|4.592687|3.771463|3.081697|2.911566|2.670304|2.259980|2.054149|2.116860|2.441864|2.814415|3.509712|4.075501|9.195014|6.209058|9.591217|7.064170|4.529432|3.909185|7.171562|5.809739|8.904179|5.666641|4.967516|5.627637|8.954179|17.808982|9.808420|8.835922|14.132548|10.040292|0.081826|0.120303|0.156270|0.070223|0.059446|0.051443|0.053753|0.067588|0.092131|0.096771|0.118223|0.110601|0.112599|0.124220|0.107788|0.124245|0.500000| 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