Version2.2 2021-02-26T10:01:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 20-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)OCc4cc(=O)n5ccsc5n4)C1 C07778484 RHF 6-31G(d) (6D,7F) C[C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)OCc4cc(=O)n5ccsc5n4)C1 C01[X(C21H19N3O3S1)] 135 C1 462 C[C@@H]1CCc2c(C1)c1cc(ccc1[nH]2)C(=O)OCc1cc(=O)n2c(n1)scc2 C[C@@H]1CCc2c(C1)c1cc(ccc1[nH]2)C(=O)OCc1cc(=O)n2c(n1)scc2 C[C@@H]1CCc2[nH]c3ccc(cc3c2C1)C(=O)OCC4=CC(=O)N5C=CSC5=N4 InChIKey=FIQNONMLDPYNHF-GFCCVEGCSA-N InChI=1S/C21H19N3O3S/c1-12-2-4-17-15(8-12)16-9-13(3-5-18(16)23-17)20(26)27-11-14-10-19(25)24-6-7-28-21(24)22-14/h3,5-7,9-10,12,23H,2,4,8,11H2,1H3/t12-/m1/s1 InChI=1/C21H19N3O3S/c1-12-2-4-17-15(8-12)16-9-13(3-5-18(16)23-17)20(26)27-11-14-10-19(25)24-6-7-28-21(24)22-14/h3,5-7,9-10,12,23H,2,4,8,11H2,1H3/t12-/m1/s1 C[C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)OCc4cc(=O)n5ccsc5n4)C1 C01[X(C21H19N3O3S1)] 135 C01 462 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1.5856 7.0182 2.1838 1.9930 1.0631 5.6225 6.2859 29.4676 1.4257 5.4014 2.6931 1.4567 55.5077 21.3815 0.9488 8.4466 0.4609 2.6141 3.8569 5.1973 4.8774 1.5051 7.4146 34.1871 4.1418 8.8517 16.2222 18.6041 6.3213 5.1927 6.6325 6.9597 64.2777 22.4083 12.5510 22.6967 5.5220 42.0221 2.4994 3.0901 0.2507 12.6349 54.6485 29.8897 10.5492 6.9351 0.5349 5.0929 0.1916 1.5397 6.7455 17.2076 0.1772 31.7279 1.4864 1.9019 26.0738 0.7212 21.5432 63.0143 2.5360 23.7594 50.9106 48.2585 8.3057 22.4900 53.1578 22.0836 7.1242 39.7637 58.7118 60.3805 35.5466 53.8378 338.1240 155.9242 107.7337 700.6318 16.6560 30.6974 25.1048 0.9015 58.5942 18.0429 13.6092 2.8991 99.7514 111.5154 12.9619 2.1614 2.5224 4.4590 6.1721 4.0787 9.6223 0.7973 705.9748 2.4929 34.2195 70.8983 321.9468 64.9836 877.4782 370.4334 6.9818 20.2652 62.2722 8.6539 70.4073 15.5170 79.2595 39.3637 86.6785 56.2386 15.3256 17.4928 14.2715 1.1861 4.6088 0.3539 9.5954 7.2700 87.3830 1.9761 7.7368 2.0081 1.1690 2.9062 1.1739 0.6577 0.6816 0.4728 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16 20 3 1 1 |36.858105| |12.462831|36.858105| |8.920508|17.488781|0.500000| |7.522254|12.397232|0.247783|36.858105| |4.880942|7.463950|0.194404|12.407646|36.858105| |4.422118|6.744955|0.175724|7.708931|12.736210|36.858105| |4.946798|7.611960|0.187996|6.729834|7.525221|14.152523|36.858105| |3.678433|4.879712|0.128855|4.486167|5.145991|8.501863|13.165542|36.858105| |3.235495|3.951231|0.105211|3.518779|3.774803|5.269803|7.291165|13.714681|36.858105| |2.623064|3.100310|0.084083|2.876367|3.145672|4.172256|5.003512|7.960072|13.759124|36.858105| |2.395561|2.855781|0.078252|2.767707|3.160616|4.181116|4.540121|6.849797|7.855377|13.545117|36.858105| |2.548155|3.135190|0.086156|3.152073|3.815742|5.283989|5.252703|7.775755|6.750236|7.868732|13.867037|36.858105| |3.111869|4.051038|0.110060|4.088200|5.184341|8.515993|8.324217|13.557034|7.909558|6.929737|8.041222|13.666801|36.858105| 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|1.345135|1.459309|0.040302|1.419673|1.510394|1.709545|1.787457|2.068093|2.301638|2.754492|2.891092|2.471027|2.130119|2.541263|0.050418|3.127810|5.044213|7.096794|4.571840|7.149446|8.064742|13.536888|14.994658|53.358707| |1.237246|1.336941|0.036933|1.311190|1.395259|1.560381|1.612630|1.837136|2.002588|2.340685|2.482211|2.192004|1.907947|2.317211|0.046447|2.571505|4.194262|5.562263|3.431913|4.699329|5.153120|7.707075|12.175840|18.532925|36.858105| |1.228229|1.327673|0.036491|1.313046|1.399363|1.561502|1.603963|1.822160|1.967852|2.289163|2.454231|2.193519|1.906723|2.327081|0.046874|2.470222|4.015446|5.259618|3.150151|4.115577|4.128684|5.290223|8.301554|11.418382|14.419304|36.858105| |1.351943|1.469274|0.040068|1.455944|1.554439|1.755789|1.813524|2.090877|2.280433|2.703894|2.917906|2.556480|2.191154|2.633599|0.052718|2.930252|4.680553|6.348923|3.732762|4.867174|4.317823|4.860568|7.056714|10.142166|7.425455|10.844128|388.023441| |1.437230|1.566403|0.042936|1.528693|1.629374|1.862541|1.955185|2.292724|2.575561|3.147830|3.326178|2.783012|2.366361|2.785807|0.055017|3.601204|5.683320|8.418767|5.317746|8.510616|7.124966|7.866092|9.678594|19.045538|8.204064|7.669992|77.462471|36.858105| |1.577048|1.726320|0.047151|1.670713|1.777203|2.061700|2.199915|2.633419|3.052285|3.864535|3.973685|3.168182|2.676813|3.079751|0.059945|4.679490|7.203917|11.889921|7.871129|13.920576|7.940769|6.670688|8.362781|11.048745|5.377731|5.086513|50.463136|14.930447|53.358707| |7.523071|12.379151|0.247759|7.529509|6.253412|7.598642|12.682521|7.123949|5.624492|4.011614|3.506903|3.769704|5.061026|7.055545|0.115761|3.310813|5.904394|4.852194|2.359019|2.043104|1.853533|1.652602|2.709855|2.223763|1.479158|1.466754|11.688784|1.772221|2.702862|36.858105| |17.527954|8.775817|0.173529|6.838023|4.486648|4.123851|4.610479|3.519666|3.139168|2.561908|2.336375|2.470630|2.987918|4.346851|0.079292|2.292122|4.184832|3.532894|1.801334|1.601960|1.477440|1.343681|2.232010|1.815727|1.228801|1.225386|9.637630|1.432192|2.140059|6.748183|0.500000| |17.541805|8.776861|0.212023|5.470762|4.043201|3.898208|4.542425|3.548863|3.251370|2.632908|2.360682|2.457236|2.949412|4.180447|0.075740|2.382003|4.404974|3.644911|1.864959|1.645080|1.530198|1.382191|2.304377|1.844863|1.242304|1.226965|9.575511|1.443080|2.161426|6.921743|0.301597|0.500000| |17.541899|8.769054|0.214447|6.816460|4.551546|3.894903|4.085411|3.149945|2.780602|2.320074|2.159359|2.309818|2.773004|4.138317|0.077091|2.076110|3.750799|3.249385|1.660881|1.492971|1.394465|1.275450|2.134762|1.714590|1.165473|1.157440|8.998774|1.338681|1.983581|5.470097|0.301414|0.301641|0.500000| |6.792860|8.849933|0.174484|17.511238|8.847310|6.709787|6.192997|4.331588|3.468828|2.848631|2.730018|3.078253|3.931365|6.384975|0.116493|2.415496|4.211465|3.765588|1.868741|1.685203|1.540816|1.411423|2.331894|1.933125|1.313109|1.322001|10.493346|1.538881|2.292181|6.941255|0.201933|0.139764|0.165587|0.500000| |7.034988|8.805009|0.210845|17.538647|8.840112|5.601129|4.919284|3.601501|2.946253|2.482295|2.411264|2.719433|3.382440|5.579981|0.106307|2.135937|3.725107|3.380704|1.693349|1.541803|1.431031|1.318498|2.198238|1.793197|1.224231|1.225825|9.588040|1.409380|2.079660|5.486604|0.175176|0.142078|0.209371|0.303150|0.500000| |4.061013|5.474620|0.140682|8.792741|17.517260|8.912238|5.758881|4.417375|3.355816|2.898849|2.985091|3.635725|4.717988|9.325445|0.191548|2.384443|3.997337|3.820184|1.865199|1.717156|1.577030|1.459300|2.414295|2.010708|1.373914|1.387666|10.977043|1.597306|2.354909|4.846068|0.108782|0.094631|0.107936|0.220388|0.206298|0.500000| |4.470535|6.492806|0.196687|8.789241|17.496260|8.948280|6.046888|4.496977|3.421840|2.919467|2.962898|3.558193|4.638778|8.818552|0.172707|2.408307|4.058443|3.839164|1.876306|1.718444|1.595924|1.469538|2.444810|1.997189|1.359206|1.357099|10.611359|1.568660|2.314467|5.238640|0.109916|0.105908|0.121324|0.173995|0.219665|0.303326|0.500000| |3.414730|4.013578|0.105699|3.416501|3.468529|4.555322|6.433379|8.844471|17.742718|8.957797|5.616108|4.890313|5.611347|5.908202|0.099040|7.258760|13.558300|8.611513|3.899332|3.063785|2.654194|2.244469|3.574220|2.981335|1.906800|1.865222|15.247804|2.430395|3.917007|5.876296|0.092474|0.098222|0.080219|0.094167|0.080104|0.085230|0.087713|0.500000| |2.111701|2.460833|0.067737|2.401897|2.712605|3.418735|3.617212|4.944037|5.625169|8.884436|17.765871|8.981958|5.689514|5.636251|0.106634|6.987274|8.646552|14.108838|5.118868|4.716181|3.846611|3.302977|5.004114|4.624596|2.866450|2.827911|24.295597|3.986818|6.554032|2.931474|0.057429|0.058023|0.053489|0.066040|0.059184|0.072303|0.071575|0.124155|0.500000| |2.307658|2.799527|0.077487|2.890290|3.544327|4.600318|4.287245|5.559769|4.887733|5.602812|8.919250|17.714464|8.825588|9.134435|0.188277|4.091227|5.907350|7.114770|3.103367|2.939243|2.598639|2.374981|3.787082|3.341844|2.213747|2.234653|18.383179|2.747407|4.136124|3.216606|0.062260|0.061474|0.059082|0.078396|0.070711|0.096933|0.093618|0.106454|0.215269|0.500000| |1.820408|1.982310|0.054805|1.833443|1.911273|2.241147|2.510077|3.028665|3.806200|4.736983|4.077364|3.163501|2.843427|3.221396|0.060696|7.193044|12.856884|16.522334|17.644084|8.878050|7.324339|4.712907|6.905843|5.513493|3.122536|2.815439|22.562443|4.352845|7.767665|2.333373|0.049689|0.052305|0.046191|0.050544|0.046334|0.050088|0.051181|0.106562|0.121714|0.079102|0.500000| |1.822189|1.975442|0.053563|1.851221|1.919230|2.252542|2.523962|3.049902|3.840440|4.793071|4.117693|3.187072|2.862334|3.238820|0.061007|7.331984|13.211830|16.534346|17.628009|8.953759|5.952472|4.295971|6.157645|5.617685|3.202395|3.017185|25.964084|4.922963|9.718841|2.344175|0.050571|0.051881|0.046028|0.051940|0.046576|0.050860|0.050573|0.107474|0.122995|0.079618|0.301287|0.500000| |1.511265|1.636318|0.045706|1.542751|1.622921|1.855810|2.000322|2.334730|2.715118|3.253831|3.146779|2.597394|2.301285|2.700153|0.052317|4.038141|6.800413|9.214988|6.979028|8.968700|17.778223|8.851836|12.701512|7.771686|4.148870|3.397617|24.707413|5.086666|7.687014|1.856974|0.041139|0.043097|0.039042|0.042340|0.039610|0.043075|0.044095|0.073916|0.098207|0.068452|0.221206|0.151145|0.500000| |1.177671|1.268237|0.035172|1.241821|1.318785|1.465279|1.511331|1.707074|1.850915|2.136171|2.251354|2.010805|1.768219|2.165174|0.043488|2.335322|3.851455|4.958850|3.059499|4.031226|4.659578|7.099074|13.523690|12.233084|17.837385|8.822100|37.442389|5.788657|5.841761|1.394071|0.032412|0.032909|0.030922|0.034436|0.032341|0.036030|0.035864|0.049203|0.071224|0.056467|0.079717|0.079105|0.109837|0.500000| |1.160769|1.250868|0.034374|1.243297|1.323920|1.464931|1.494810|1.680381|1.793812|2.055457|2.205564|2.009403|1.763227|2.177928|0.044129|2.184721|3.579297|4.539433|2.680960|3.344196|3.365741|4.164777|6.908180|7.852669|8.896262|17.815746|54.576512|5.396990|5.431254|1.371483|0.032207|0.032140|0.030500|0.034805|0.032377|0.036629|0.035718|0.047312|0.069559|0.057272|0.067538|0.072052|0.079781|0.200761|0.500000| |6.717492|8.822743|0.221411|5.508802|4.836460|5.784028|8.900799|6.521387|5.825568|4.113588|3.464295|3.573305|4.572698|6.010656|0.100816|3.497175|6.411062|5.044937|2.471027|2.110638|1.924582|1.700366|2.792421|2.262638|1.496339|1.471735|11.666491|1.792446|2.746126|17.523463|0.161295|0.201468|0.139506|0.140094|0.123345|0.107996|0.121812|0.183586|0.081009|0.084345|0.069046|0.067962|0.054127|0.039286|0.038099|0.500000| 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