Version2.4 2021-05-26T10:53:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 29-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(n1c2ccc3c(c2)OCO3)C)C(=O)COc4ccc(cc4C(=O)[O-])C(=O)[O-] C13422316 RHF 6-31G(d) (6D,7F) Cc1cc(c(n1c2ccc3c(c2)OCO3)C)C(=O)COc4ccc(cc4C(=O)[O-])C(=O)[O-] C01[X(C23H17N1O8)] 141 C1 514 [O-]C(=O)c1ccc(c(c1)C(=O)[O-])OCC(=O)c1cc(n(c1C)c1ccc2c(c1)OCO2)C [O-]C(=O)c1ccc(c(c1)C(=O)[O-])OCC(=O)c1cc(n(c1C)c1ccc2c(c1)OCO2)C Cc1cc(c(C)n1c2ccc3OCOc3c2)C(=O)COc4ccc(cc4C([O-])=O)C([O-])=O InChIKey=INWFIVMHAQOUHT-UHFFFAOYSA-L InChI=1S/C23H19NO8/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)18(25)10-30-19-5-3-14(22(26)27)8-17(19)23(28)29/h3-9H,10-11H2,1-2H3,(H,26,27)(H,28,29)/p-2 InChI=1/C23H19NO8/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)18(25)10-30-19-5-3-14(22(26)27)8-17(19)23(28)29/h3-9H,10-11H2,1-2H3,(H,26,27)(H,28,29)/p-2/fC23H17NO8/q-2 Cc1cc(c(n1c2ccc3c(c2)OCO3)C)C(=O)COc4ccc(cc4C(=O)[O-])C(=O)[O-] C01[X(C23H17N1O8)] 141 C01 514 [O-]C(=O)c1ccc(c(c1)C(=O)[O-])OCC(=O)c1cc(n(c1C)c1ccc2c(c1)OCO2)C O=C([C]1[CH]=C(N(C=1C)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C)CO[C]1[CH][CH][C]([CH][C]1[C]([O])=O)[C]([O])=O Cc1cc(c(C)n1[C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)CO[C]4[CH][CH][C]([CH][C]4C([O])=O)C([O])=O InChIKey=OOMIDEUQMZDVQR-UHFFFAOYSA-N InChI=1S/C23H17NO8/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)18(25)10-30-19-5-3-14(22(26)27)8-17(19)23(28)29/h3-9H,10-11H2,1-2H3 InChI=1/C23H17NO8/c1-12-7-16(13(2)24(12)15-4-6-20-21(9-15)32-11-31-20)18(25)10-30-19-5-3-14(22(26)27)8-17(19)23(28)29/h3-9H,10-11H2,1-2H3 2978.6440130252 -1534.187194 1-A 22020.2130 114 400 514 |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|A|A|A|A|A|A| -20.51266 -20.51027 -20.36662 -20.35527 -20.21848 -20.21502 -20.19715 -20.19663 -15.45918 -11.26264 -11.19868 -11.19711 -11.16602 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3318.9941 3325.4469 3358.5108 3372.3768 3386.7256 3397.3858 3402.5370 3412.0962 3428.8460 8.5014 5.9535 8.0605 6.4704 6.5154 7.3307 5.9977 7.4441 6.8944 5.2352 3.3067 1.1502 4.2528 3.7921 5.3310 3.5114 5.0810 5.5931 1.3379 5.5187 3.7820 4.9025 6.1182 5.6329 4.2862 3.8547 10.6283 8.0318 7.0989 7.2166 5.4929 4.5684 6.4153 3.8043 3.6320 5.4192 5.8237 6.5421 4.4005 3.7114 5.4965 5.3946 4.6734 4.8618 5.3103 4.9512 5.4741 4.4885 7.4831 6.0947 4.9256 7.1029 4.9044 5.6146 3.5089 3.8016 12.2744 6.8803 4.9413 4.9609 1.4839 2.1570 4.6714 6.7775 1.4565 1.3546 1.6544 1.4306 1.4439 2.4535 1.4163 2.6171 7.3526 1.7057 1.9888 1.6161 2.4550 1.4783 3.8900 2.3751 1.7294 2.6996 4.3936 5.7875 1.7456 3.0676 2.4138 3.6750 1.9357 1.7140 1.2702 1.8960 1.5534 1.5460 1.6674 3.0630 6.3036 3.7542 4.0073 9.1570 1.6343 1.6921 8.0020 1.3194 1.9851 1.4509 3.2058 1.0513 1.1812 1.0903 1.1838 2.6637 1.1612 3.4682 5.2324 1.1352 7.6173 6.1734 6.1823 7.4274 7.4926 11.9429 12.3693 11.5423 1.0421 1.0446 1.1012 1.0603 1.0673 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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 6 6 6 6 6 7 6 6 6 6 6 6 8 6 8 6 6 8 6 8 6 6 6 6 6 6 6 8 8 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 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
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MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1cc(c(n1c2ccc3c(c2)OCO3)C)C(=O)COc4ccc(cc4C(=O)[O-])C(=O)[O-] C13422316 RHF 6-31G(d) (6D,10F) C1 435.095417 |X|Y|Z| 137.371199 36.236123 42.833696
59.741253 23 6 7 8 19 1 3
|36.858105| |12.733311|36.858105| |7.404309|14.152544|36.858105| |5.122418|8.484296|13.267488|36.858105| |5.168815|8.433059|8.413447|13.932239|36.858105| |7.507041|13.623845|8.585465|8.620774|13.884214|53.358707| |6.306373|7.623420|5.314547|5.319414|7.685974|18.311807|36.858105| |5.081930|5.584303|4.258308|4.306815|5.784043|10.690898|13.777454|36.858105| |3.996881|4.074235|3.275453|3.297944|4.157017|6.973069|7.846081|13.613788|36.858105| |3.754732|3.739942|3.027971|3.028443|3.753694|6.239624|6.953482|8.087969|13.951441|36.858105| |4.179024|4.203189|3.345427|3.323452|4.150324|7.087271|8.071142|6.989848|7.942146|13.809335|36.858105| |5.361914|5.781993|4.343448|4.295099|5.631587|10.657601|13.576213|7.873587|6.734908|7.923802|13.950153|36.858105| |3.422625|3.363303|2.799873|2.774096|3.303645|5.308338|5.183756|4.679611|5.396846|8.535679|13.975111|7.741508|73.516695| 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|3.574271|4.480159|6.285998|6.554629|4.610029|5.415080|3.104670|2.651943|2.241701|2.162505|2.386793|2.878317|3.811478|1.883128|3.356646|3.730524|8.002168|10.062674|13.627527|73.516695| |3.041260|3.540503|4.566816|4.475710|3.462205|4.269514|2.570345|2.246521|1.945779|1.892240|2.073136|2.433768|3.376910|1.685190|2.988960|2.937761|5.205714|7.447168|8.111067|24.482136|36.858105| |2.546792|2.917974|3.559333|3.662794|2.999709|3.673304|2.281073|2.012751|1.773184|1.740282|1.904317|2.199570|3.147626|1.581002|2.781630|2.676877|4.332593|6.721055|6.020730|14.396213|13.726419|36.858105| |2.228152|2.467137|2.906321|2.918119|2.473052|3.105158|1.976133|1.769082|1.581520|1.558520|1.693956|1.922693|2.833329|1.435391|2.520284|2.241820|3.322981|5.325627|4.320128|9.319149|7.918834|13.781232|36.858105| |2.217671|2.395438|2.799438|2.705678|2.298974|2.954071|1.889032|1.702920|1.526607|1.501417|1.623868|1.833649|2.718907|1.381596|2.434294|2.058797|2.983303|4.735008|3.839051|8.115060|6.819907|7.915516|13.709318|36.858105| |2.533072|2.719171|3.235753|3.003803|2.499490|3.253025|2.051708|1.843473|1.637366|1.600701|1.730972|1.970905|2.872625|1.453941|2.576976|2.178863|3.243487|4.987767|4.272129|9.215761|8.007340|6.952644|8.002908|13.699627|36.858105| |3.040007|3.368013|4.230982|3.838095|3.047530|3.927680|2.400569|2.126464|1.854383|1.800043|1.956854|2.271717|3.199797|1.605338|2.858754|2.570537|4.159184|6.074518|5.885171|13.891422|13.675210|7.874641|6.789071|7.764378|13.627895|36.858105| |3.597667|3.870149|4.902607|4.044441|3.193827|4.271699|2.584659|2.300827|1.987292|1.908764|2.061356|2.402024|3.333445|1.672413|3.010390|2.610211|4.079234|5.858129|5.349089|11.268480|7.355123|4.936691|4.383939|4.957793|7.514856|12.364158|36.858105| |3.457179|3.489784|4.108097|3.366325|2.792180|3.855887|2.403744|2.155731|1.890140|1.830244|1.974679|2.270331|3.228324|1.623635|2.913178|2.317478|3.285715|4.878816|3.999053|8.285415|5.326997|4.030242|3.820436|4.509508|6.675747|8.091431|15.532713|73.516695| |4.008272|4.496123|6.090294|4.863924|3.674581|4.858201|2.854692|2.556874|2.165974|2.042590|2.184747|2.568170|3.472097|1.746426|3.183941|2.921386|4.874327|6.778285|6.380136|11.761884|6.438770|4.417443|3.775326|4.003757|5.359698|8.025089|15.276003|15.266132|73.516695| |1.907022|2.018945|2.292124|2.219171|1.938014|2.517940|1.643340|1.499486|1.361865|1.344234|1.444568|1.606657|2.442640|1.252042|2.202228|1.765729|2.408072|3.920378|2.944581|5.923000|4.391000|4.986629|7.494457|12.328222|7.405905|4.915254|3.735229|6.460085|5.560780|36.858105| |1.751220|1.861452|2.093723|2.065078|1.827047|2.359590|1.552861|1.420402|1.297484|1.285221|1.380461|1.526778|2.346821|1.206784|2.115193|1.691442|2.254518|3.737069|2.700950|5.359018|3.819525|4.589674|6.880947|8.082206|5.242926|3.960179|3.092689|5.298428|4.775767|15.379984|73.516695| |1.866949|1.944132|2.186146|2.081613|1.827506|2.405136|1.578104|1.448860|1.319959|1.300965|1.391806|1.540485|2.355432|1.211346|2.136654|1.658069|2.220529|3.608508|2.677380|5.304272|3.800099|3.994071|5.267307|8.057714|6.723313|4.502860|3.688483|6.691006|5.443100|15.455379|15.213725|73.516695| |17.512103|8.815672|5.806485|4.415923|4.622368|8.950994|6.249085|4.846386|4.023596|4.015326|4.717342|6.094408|6.976278|3.197801|5.828246|3.570919|3.332350|5.089157|3.054735|5.870517|2.856767|2.443453|2.154933|2.137549|2.409369|2.837382|3.251781|5.667491|6.162977|1.853160|3.043649|3.220478|0.500000| |17.503178|8.827242|5.797185|4.426850|4.649834|9.025347|6.265369|5.672840|4.464050|4.012807|4.211670|5.085692|6.048941|2.960682|5.743656|3.585858|3.342609|5.171061|3.013487|5.450172|2.651935|2.260362|2.002503|1.998541|2.262339|2.662254|3.130584|5.391085|6.249703|1.742866|2.858928|3.049660|0.301934|0.500000| |17.602088|9.050314|7.065842|4.690589|4.373036|7.624048|4.678770|3.984431|3.274982|3.102414|3.400205|4.158992|5.173506|2.506456|4.641565|3.290363|3.603474|5.335544|3.459984|6.582358|3.236194|2.656870|2.344332|2.379277|2.781673|3.361775|4.191219|7.349459|8.263701|2.038893|3.287023|3.582197|0.301534|0.300856|0.500000| |6.428939|8.774526|17.711191|8.515139|5.777259|7.939518|4.150292|3.498337|2.811041|2.626560|2.870893|3.571897|4.399074|2.156922|3.954037|4.015266|6.470089|8.236315|6.648423|12.511353|5.315902|3.894928|3.190441|3.152064|3.801056|5.224453|6.679117|9.403200|16.165106|2.536335|4.040762|4.330400|0.142753|0.142446|0.198443|0.500000| |4.870467|5.495245|4.375689|4.467936|5.812625|9.892505|8.998119|17.741365|8.871909|5.710614|5.014646|5.633335|6.583831|3.449161|7.384482|5.357828|3.483322|5.934710|2.834848|4.764759|2.267561|2.019190|1.774116|1.712990|1.862311|2.155427|2.353189|3.890212|4.737308|1.506805|2.531020|2.593534|0.121352|0.155321|0.109518|0.100420|0.500000| |3.435041|3.462708|2.884760|2.911170|3.545299|5.650963|5.595043|8.799837|17.741595|8.929336|5.641460|4.881771|7.760242|4.655468|12.134341|3.613044|2.448888|4.271334|2.097555|3.625176|1.790008|1.639261|1.473253|1.427260|1.527343|1.716439|1.840238|3.122079|3.567825|1.281789|2.174284|2.215793|0.094421|0.108013|0.080766|0.070206|0.211828|0.500000| |5.291752|5.785432|4.508159|4.413380|5.503872|9.739823|8.827830|5.615379|4.882723|5.627296|8.896917|17.754463|12.102507|4.649115|7.741530|4.880351|3.409070|5.510177|2.915405|5.554840|2.634489|2.384643|2.072351|1.965522|2.108294|2.437158|2.544863|4.276403|4.756935|1.712024|2.892506|2.903617|0.174963|0.129832|0.117550|0.103855|0.124057|0.106360|0.500000| |2.688708|2.572757|2.207225|2.175222|2.500638|3.888472|3.566551|3.572037|4.392517|6.280320|6.279583|4.393833|16.622723|17.655226|16.607672|2.522868|1.890334|3.249163|1.701783|3.114560|1.586019|1.491064|1.364933|1.321520|1.390363|1.523914|1.590506|2.770124|2.932165|1.205098|2.064980|2.081117|0.083143|0.076676|0.065806|0.055674|0.083452|0.110481|0.110315|0.500000| |2.584384|2.599389|2.261356|2.307030|2.719168|4.098849|3.795001|3.799675|4.679646|6.734090|6.733010|4.682638|16.584483|17.557969|16.574840|2.880408|2.018177|3.527441|1.784472|3.236884|1.631435|1.545151|1.403720|1.343172|1.402856|1.543179|1.590830|2.733228|2.948981|1.219878|2.101186|2.090866|0.078110|0.072794|0.062979|0.056313|0.088101|0.116233|0.116149|0.297243|0.500000| |3.564520|4.623855|4.413687|5.800033|8.861550|9.011649|6.207702|6.045413|4.633300|3.979508|4.022823|4.772390|5.727150|2.937607|5.662197|17.513857|4.876892|9.370582|3.516089|5.669630|2.590809|2.368352|2.021669|1.879243|1.991089|2.320186|2.388790|3.810848|4.779011|1.631307|2.779380|2.744321|0.092322|0.097651|0.085815|0.099436|0.176120|0.114063|0.119126|0.070432|0.080880|0.500000| |3.621231|4.692200|4.417094|5.724186|8.871754|9.298108|6.602786|5.346281|4.346706|4.179453|4.700533|5.933298|6.768477|3.288264|5.969249|17.521925|4.734075|8.654466|3.512155|6.045273|2.740159|2.540576|2.148933|1.970326|2.067235|2.406187|2.421628|3.882640|4.700781|1.702896|2.916529|2.840857|0.098824|0.094607|0.086618|0.099130|0.135683|0.102178|0.158776|0.077679|0.091691|0.302209|0.500000| |3.287066|4.364259|4.639892|6.924597|9.011732|7.689159|4.731932|4.167608|3.389732|3.135641|3.353560|4.051870|5.040183|2.536690|4.661769|17.680513|6.726240|14.507806|4.432995|7.010633|3.088035|2.864838|2.373350|2.144458|2.241654|2.639443|2.613666|4.076329|5.184924|1.831812|3.138274|3.031527|0.085932|0.085824|0.082037|0.106104|0.117308|0.084255|0.111137|0.062049|0.070507|0.301812|0.299580|0.500000| |3.471541|4.335202|6.221942|6.529150|4.472891|5.214614|2.983879|2.677031|2.238611|2.089201|2.224788|2.632288|3.503570|1.770335|3.235163|3.624531|8.882990|11.306980|17.592073|16.631113|7.155900|5.151185|3.995661|3.776711|4.408687|6.165238|6.235862|7.951841|15.107976|2.929894|4.688199|4.849197|0.084738|0.086586|0.100949|0.203137|0.078517|0.057629|0.075667|0.045771|0.047447|0.090760|0.087256|0.106702|0.500000| |2.852061|3.525748|4.620900|5.529794|4.125649|4.592387|2.721362|2.437149|2.078742|1.969882|2.110105|2.471028|3.371059|1.708118|3.082917|3.656549|9.035841|13.877158|17.555665|16.479772|7.285280|6.390351|4.585675|3.902863|4.101656|5.230065|4.466042|6.179382|8.895744|3.018220|5.018308|4.793375|0.072626|0.071724|0.080289|0.134068|0.070242|0.053562|0.071840|0.044028|0.046461|0.089548|0.089349|0.115100|0.297863|0.500000| |2.473699|2.879716|3.474063|3.757336|3.127637|3.738925|2.330463|2.050301|1.808235|1.779560|1.952698|2.256876|3.230113|1.621714|2.843556|2.863736|4.577095|7.349412|5.977138|13.404918|8.973036|17.667809|8.867260|5.619441|4.990001|5.633904|4.043377|5.999417|6.785532|4.062471|7.042895|5.913895|0.066336|0.061254|0.070203|0.101303|0.056918|0.046346|0.068136|0.042268|0.044332|0.069559|0.075881|0.086951|0.133326|0.187025|0.500000| |2.004742|2.207516|2.547709|2.597361|2.254220|2.828291|1.826912|1.645799|1.484783|1.469296|1.593268|1.790798|2.685438|1.367545|2.392547|2.088623|2.949758|4.870875|3.657288|7.531622|5.627794|8.880522|17.741794|8.982475|5.687522|4.910240|3.515585|5.614070|5.549788|7.060319|14.012793|8.657666|0.054275|0.050499|0.058001|0.076029|0.045732|0.038548|0.053515|0.036180|0.037347|0.052561|0.056077|0.061717|0.093520|0.110229|0.211968|0.500000| |2.442818|2.553353|2.971362|2.707984|2.291205|3.035763|1.937470|1.756835|1.570182|1.534450|1.650117|1.862786|2.747505|1.397219|2.481825|2.000964|2.852997|4.431805|3.606067|7.440282|5.688950|4.997947|5.689067|8.977542|17.773590|8.957655|7.090637|13.122865|8.911413|6.925076|8.549621|13.445752|0.064572|0.061146|0.075471|0.097125|0.049374|0.040869|0.055006|0.037312|0.037331|0.051355|0.052863|0.056634|0.106227|0.095472|0.108236|0.125150|0.500000|
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