Version2.0 2020-08-09T19:54:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 25-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1[C@H](O[C@@H](C(=S)N1S(=O)(=O)c2ccc(cc2)Oc3ccncc3)CNO)C C33854785 RHF 6-31G(d) (6D,7F) C[C@H]1[C@H](O[C@@H](C(=S)N1S(=O)(=O)c2ccc(cc2)Oc3ccncc3)CNO)C C01[X(C18H21N3O5S2)] 141 C1 470 ONC[C@H]1O[C@H](C)[C@@H](N(C1=S)S(=O)(=O)c1ccc(cc1)Oc1ccncc1)C ONC[C@H]1O[C@H](C)[C@@H](N(C1=S)S(=O)(=O)c1ccc(cc1)Oc1ccncc1)C C[C@H]1O[C@H](CNO)C(=S)N([C@H]1C)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2 InChIKey=WRTVMPQUJJYFOB-OGHNNQOOSA-N InChI=1S/C18H21N3O5S2/c1-12-13(2)25-17(11-20-22)18(27)21(12)28(23,24)16-5-3-14(4-6-16)26-15-7-9-19-10-8-15/h3-10,12-13,17,20,22H,11H2,1-2H3/t12-,13+,17+/m0/s1 InChI=1/C18H21N3O5S2/c1-12-13(2)25-17(11-20-22)18(27)21(12)28(23,24)16-5-3-14(4-6-16)26-15-7-9-19-10-8-15/h3-10,12-13,17,20,22H,11H2,1-2H3/t12-,13+,17+/m0/s1 C[C@H]1[C@H](O[C@@H](C(=S)N1S(=O)(=O)c2ccc(cc2)Oc3ccncc3)CNO)C C01[X(C18H21N3O5S2)] 141 C01 470 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|2.518346|2.394775|0.060381|2.190886|0.054934|3.694387|2.286680|0.063955|2.733058|22.727672|3.716720|20.358480|4.502853|4.733073|3.802087|3.982965|5.025944|6.615709|5.809108|4.349811|13.980814|13.768025|7.977791|7.043922|10.831407|13.740498|36.858105| |3.468404|4.731640|0.127236|5.262278|0.122816|14.438612|12.444611|0.246993|7.599992|41.242133|7.551588|30.249054|6.353785|8.298088|3.314117|2.804994|2.403290|2.338403|2.601064|3.138044|3.591230|1.935400|1.705701|1.614858|2.288883|1.889664|2.067435|36.858105| |2.999396|3.892622|0.106874|4.638031|0.116412|12.445524|7.894434|0.199980|5.055785|29.623787|5.591558|23.304515|5.197712|6.192784|2.669997|2.349843|2.057115|1.998213|2.178003|2.537498|3.133040|1.703306|1.522038|1.454780|2.064836|1.687215|1.816573|13.131383|53.358707| |2.538525|3.175888|0.089762|3.544264|0.092064|8.517613|5.226463|0.133947|3.964902|24.934487|4.599167|20.672821|4.671991|5.699598|2.399836|2.111218|1.870748|1.838026|2.014660|2.326481|2.908417|1.582371|1.428414|1.367992|1.932078|1.562735|1.672257|8.287036|18.504318|73.516695| |6.385786|7.305879|0.152241|12.449063|0.248666|13.889894|6.600566|0.192182|5.975793|31.265330|8.003530|27.747438|6.474085|5.918266|3.433300|3.333436|2.843631|2.562091|2.595093|2.956330|3.953637|2.132352|1.849581|1.748964|2.501479|2.100529|2.319583|4.365705|5.436373|5.507884|36.858105| |17.544088|8.896108|0.208265|7.222048|0.208682|8.532560|4.001016|0.101647|4.292427|23.520079|7.538517|31.279730|8.827689|6.064495|3.823805|4.099854|3.322848|2.769216|2.671538|3.030848|4.232745|2.178824|1.894199|1.741923|2.412982|1.990057|2.254344|3.162059|3.879641|4.303027|6.321784|0.500000| |17.676296|8.794616|0.219520|5.519392|0.143650|7.499700|3.822325|0.094325|4.548613|25.471532|8.951606|43.739764|14.157205|7.585001|5.307503|5.992453|4.365376|3.440301|3.285697|3.835997|5.053640|2.503208|2.141173|1.922716|2.623859|2.169972|2.529717|3.130167|3.681050|4.183818|4.703696|0.303575|0.500000| |17.578141|8.763787|0.173720|6.577940|0.155528|8.274079|4.364701|0.113120|5.285812|29.695594|9.520876|37.878160|9.524195|6.920098|5.113206|5.693048|4.416927|3.555861|3.384249|3.872058|5.244595|2.686171|2.260875|2.059790|2.877074|2.434538|2.834646|3.319666|3.901411|4.305141|6.758677|0.301308|0.299710|0.500000| |6.495341|5.111898|0.127816|3.752099|0.093931|5.714997|3.238546|0.082367|4.143792|26.730309|7.433402|47.062991|12.729631|8.080769|8.898476|17.784410|8.955062|5.672348|4.948377|5.630671|7.567516|3.467432|2.831458|2.433411|3.256031|2.730096|3.375569|2.761504|3.191719|3.723430|3.539652|0.138459|0.231538|0.191762|0.500000| |3.725134|3.172748|0.080703|2.651212|0.067592|4.216260|2.457279|0.065405|3.002878|21.636938|4.672667|27.757970|6.817380|5.710609|5.644344|8.883160|17.749328|8.954819|5.641232|4.943889|13.222520|5.322642|4.123276|3.304914|4.248726|3.552297|4.680337|2.166569|2.571923|3.061546|2.675186|0.089717|0.114785|0.115905|0.214304|0.500000| |2.687115|2.696393|0.069828|2.357103|0.058576|4.106418|2.594643|0.069357|3.248150|27.861907|4.479256|27.849415|5.802228|6.936232|5.650688|4.944937|5.634743|8.920945|17.745554|8.912411|12.861526|6.430739|4.860570|3.968666|5.210603|4.463839|5.952814|2.439261|2.809381|3.438114|2.335988|0.064930|0.077274|0.079898|0.107495|0.124378|0.500000| |3.337114|3.626332|0.094283|3.043718|0.073537|5.472842|3.596964|0.091341|4.915987|43.254858|6.756401|47.517374|8.320860|13.552911|8.927299|5.639196|4.946885|5.662027|8.926870|17.791513|7.494512|3.731624|3.041636|2.669130|3.643701|3.097713|3.787571|3.425107|3.699606|4.485786|2.860746|0.077941|0.095271|0.095897|0.124117|0.107470|0.214164|0.500000| |1.988613|1.878671|0.049261|1.701898|0.043958|2.886670|1.730786|0.047407|2.001332|15.657691|2.814325|16.200268|3.802196|3.848631|2.883115|3.099251|3.936516|4.906405|4.160772|3.204942|13.284290|8.907984|17.755282|8.867776|7.728919|5.055520|5.661428|1.618548|1.971831|2.430254|1.738171|0.050563|0.057550|0.059393|0.076106|0.111072|0.123173|0.079635|0.500000| |1.716058|1.641512|0.042873|1.531489|0.039638|2.621171|1.579688|0.044064|1.785242|14.150291|2.440420|13.491408|3.141578|3.251305|2.293555|2.394181|2.846662|3.356026|3.089071|2.534433|7.599198|5.686863|8.949276|17.710848|12.705495|5.930479|5.039993|1.483775|1.833502|2.265302|1.592678|0.044251|0.048521|0.051452|0.060195|0.079674|0.093090|0.065464|0.213508|0.500000| |2.163432|2.094451|0.052850|1.998007|0.050361|3.415365|2.124469|0.061108|2.437532|20.457899|3.190983|16.645874|3.703478|3.960008|2.853594|2.893979|3.311876|3.856207|3.734846|3.170217|7.462330|5.694642|5.051498|5.927151|12.732487|17.706841|8.943935|1.934500|2.362529|2.846330|2.167489|0.055054|0.058888|0.067319|0.071704|0.088195|0.108972|0.082032|0.109252|0.129995|0.500000| |2.868618|2.732507|0.067708|2.488862|0.061498|4.171404|2.613097|0.073291|3.199789|27.162529|4.322277|23.251316|5.020093|5.310874|4.452944|4.609654|5.649464|7.163422|6.509900|5.059008|12.418200|8.840866|5.642511|5.045929|7.745681|8.902440|17.768546|2.317308|2.737489|3.251122|2.661289|0.070270|0.079068|0.091478|0.106498|0.139426|0.171856|0.119810|0.123755|0.109104|0.215497|0.500000| |3.098004|4.005578|0.106055|4.278044|0.100822|10.314619|8.860795|0.215972|6.947200|46.158309|6.676158|28.508693|5.833156|8.133295|3.283051|2.742528|2.390992|2.380006|2.698173|3.241760|3.667562|1.996013|1.759637|1.674063|2.385367|1.973951|2.148265|17.664174|12.574123|13.239161|3.817819|0.078002|0.078860|0.084532|0.073378|0.059512|0.071402|0.100908|0.046175|0.042672|0.056392|0.066883|0.500000| |3.530404|4.898348|0.140319|4.999180|0.120188|12.883516|8.834304|0.174041|6.985163|37.224778|7.873480|33.693038|7.139798|9.756899|3.473485|2.898544|2.449064|2.371180|2.649345|3.250253|3.619575|1.924368|1.698659|1.594539|2.236631|1.835458|2.023803|17.525191|12.247595|13.305931|3.932780|0.088712|0.090829|0.091257|0.079605|0.061093|0.068663|0.099416|0.045114|0.040775|0.051615|0.062596|0.300832|0.500000| |3.149099|4.133395|0.116528|5.111622|0.134086|14.229374|7.269377|0.177262|4.725725|26.487044|5.571998|23.029623|5.309726|5.957136|2.602323|2.325347|2.023797|1.939709|2.086605|2.424024|3.044298|1.645390|1.472914|1.403784|1.983625|1.615509|1.743395|9.463839|25.925961|17.692304|4.187308|0.084714|0.078421|0.081854|0.065498|0.052004|0.054541|0.071046|0.039095|0.036173|0.045982|0.053478|0.183077|0.222206|0.500000| |2.324996|2.836908|0.078934|3.183208|0.082864|7.367583|4.589831|0.125059|3.563881|23.397568|4.108042|18.596281|4.199843|5.084227|2.222942|1.970936|1.768642|1.749881|1.914716|2.181106|2.791901|1.532050|1.389118|1.339436|1.900109|1.533839|1.626838|6.594111|13.812559|35.767519|2.894863|0.061872|0.059863|0.062447|0.054084|0.045394|0.051466|0.065598|0.036851|0.034726|0.043885|0.049268|0.182334|0.158313|0.210409|0.500000| |5.961972|6.647656|0.136622|8.654826|0.173152|11.836616|6.855799|0.212539|6.977027|38.170449|8.631715|29.517415|6.534977|6.278077|3.815569|3.656813|3.134266|2.851708|2.908993|3.319552|4.357857|2.369260|2.026665|1.917745|2.769884|2.364763|2.629139|4.430098|5.275016|5.396298|17.573702|0.150312|0.126322|0.193634|0.104665|0.080725|0.072430|0.088772|0.052350|0.048090|0.068322|0.085585|0.112270|0.109008|0.107756|0.079555|0.500000| 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