Version2.4 2021-05-20T08:05:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@H]2NN[C@@H](O2)C3=NC=C(C3)S(=O)(=O)[N-]c4ccc(cc4F)Cl C64612852 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@H]2NN[C@@H](O2)C3=NC=C(C3)S(=O)(=O)[N-]c4ccc(cc4F)Cl C01[X(C18H15Cl1F1N4O3S1)] 123 C1 458 Clc1ccc(c(c1)F)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 Clc1ccc(c(c1)F)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 Fc1cc(Cl)ccc1[N-][S](=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4 InChIKey=RSAJSWPISKENKN-ROUUACIJSA-N InChI=1S/C18H15ClFN4O3S/c19-12-6-7-15(14(20)8-12)24-28(25,26)13-9-16(21-10-13)18-23-22-17(27-18)11-4-2-1-3-5-11/h1-8,10,17-18,22-23H,9H2/q-1/t17-,18-/m0/s1 InChI=1/C18H15ClFN4O3S/c19-12-6-7-15(14(20)8-12)24-28(25,26)13-9-16(21-10-13)18-23-22-17(27-18)11-4-2-1-3-5-11/h1-8,10,17-18,22-23H,9H2/q-1/t17-,18-/m0/s1 c1ccc(cc1)[C@H]2NN[C@@H](O2)C3=NC=C(C3)S(=O)(=O)[N-]c4ccc(cc4F)Cl C01[X(C18H15Cl1F1N4O3S1)] 123 C01 458 Clc1ccc(c(c1)F)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 Cl[C]1[CH][CH][C]([C]([CH]1)F)[N][S]([O])([O])C1=CN=C(C1)[C@H]1NN[C@@H](O1)[C]1[CH][CH][CH][CH][CH]1 [O][S]([O])([N][C]1[CH][CH][C](Cl)[CH][C]1F)C2=CN=C(C2)[C@H]3NN[C@@H](O3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=JEQIKLIUHMUQHC-ROUUACIJSA-N InChI=1S/C18H15ClFN4O3S/c19-12-6-7-15(14(20)8-12)24-28(25,26)13-9-16(21-10-13)18-23-22-17(27-18)11-4-2-1-3-5-11/h1-8,10,17-18,22-23H,9H2/t17-,18-/m0/s1 InChI=1/C18H15ClFN4O3S/c19-12-6-7-15(14(20)8-12)24-28(25,26)13-9-16(21-10-13)18-23-22-17(27-18)11-4-2-1-3-5-11/h1-8,10,17-18,22-23H,9H2/t17-,18-/m0/s1 2754.3697215622 -2089.0458844 1-A 20610.1039 109 349 458 |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| -104.72410 -92.04313 -26.17999 -20.49824 -20.37960 -20.37820 -15.51777 -15.51050 -15.47865 -15.38229 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c1ccc(cc1)[C@H]2NN[C@@H](O2)C3=NC=C(C3)S(=O)(=O)[N-]c4ccc(cc4F)Cl C64612852 RHF 6-31G(d) (6D,10F) C1 421.053743 |X|Y|Z| 59.227367 22.799875 128.771761 55.815975 24 6 7 8 16 18 4 1 1 |36.858105| |13.790241|36.858105| |7.944094|13.710119|36.858105| |6.845693|7.905821|13.765399|36.858105| |7.930194|6.874630|7.957177|13.685658|36.858105| |13.704142|7.945636|6.892918|7.921015|13.796724|36.858105| |4.439431|5.021214|7.582987|12.629674|7.571651|5.030303|36.858105| |3.995449|4.800444|7.382009|8.916313|5.592142|4.194862|17.452271|0.500000| |3.787669|4.028999|5.338125|7.724817|6.328572|4.416921|13.113267|0.249559|53.358707| |3.019830|3.191346|4.035034|5.256864|4.571766|3.443858|8.408033|0.198907|18.246672|53.358707| |3.078699|3.212671|4.032085|5.356608|4.787332|3.564665|8.324284|0.187400|11.736834|18.015725|36.858105| |3.004393|3.016802|3.628895|4.819114|4.762431|3.587370|6.424741|0.142217|9.620860|12.476042|17.608857|0.500000| |3.819941|4.086397|5.459538|7.913514|6.359716|4.436328|13.626992|0.260219|11.742222|11.316043|13.352444|0.260890|73.516695| |2.581453|2.730184|3.335411|4.029148|3.586183|2.867069|5.626714|0.149982|7.372071|10.586715|12.654296|0.246551|14.143404|36.858105| |2.344863|2.520976|3.067128|3.540081|3.091200|2.537506|4.857708|0.140990|6.564903|9.401707|7.845934|0.164462|10.344017|15.067914|53.358707| |2.066839|2.210374|2.611054|2.909814|2.600090|2.206118|3.695496|0.107659|4.857276|6.228703|5.262623|0.124296|7.796110|8.812368|18.205587|36.858105| |2.065209|2.178216|2.536586|2.841771|2.600423|2.220758|3.493844|0.098385|4.486080|5.533652|5.065753|0.126957|7.750884|8.319538|11.373532|14.401027|36.858105| |2.368722|2.466877|2.904500|3.394920|3.147876|2.614489|4.255447|0.113528|5.378270|6.698461|7.165038|0.183947|10.514127|12.657634|11.167072|8.346626|12.724245|36.858105| |1.789035|1.870486|2.114219|2.304462|2.154995|1.900348|2.680438|0.075452|3.450521|4.029405|3.499083|0.092506|5.685178|4.739966|6.494983|6.891361|10.816873|6.578843|388.023441| |1.645742|1.734481|1.954696|2.094887|1.941889|1.726955|2.429595|0.069791|3.162875|3.676182|3.032933|0.078969|4.947605|3.983852|5.934989|6.447981|7.450352|4.778285|93.585961|73.516695| |1.700565|1.748507|1.952362|2.149492|2.060534|1.826672|2.465656|0.067756|3.253357|3.795423|3.285920|0.090989|5.224139|4.234699|5.554469|5.263912|7.449712|5.837215|93.439183|13.821269|73.516695| |1.881711|1.973430|2.217036|2.384665|2.225835|1.981473|2.708469|0.076447|3.359813|3.778899|3.335973|0.088037|5.785669|4.288983|5.588506|5.271911|7.558969|5.983204|86.327523|13.256662|13.347453|53.358707| |1.733960|1.807118|1.990032|2.106789|1.991898|1.809981|2.322063|0.065372|2.890673|3.172175|2.731453|0.073347|4.830229|3.303374|4.322454|3.851197|4.926488|4.278309|51.753134|10.157421|10.431992|19.045402|36.858105| |1.799167|1.874790|2.041804|2.133098|2.022433|1.861178|2.295236|0.064566|2.805987|3.002300|2.582636|0.069463|4.739547|3.000233|3.861506|3.260492|3.982665|3.751258|35.081776|7.327218|7.527045|10.987251|13.537492|36.858105| |1.646409|1.705042|1.825429|1.885412|1.806176|1.690413|1.990890|0.055897|2.456697|2.594951|2.186478|0.059357|4.019422|2.467649|3.204069|2.649036|3.107217|2.964312|26.752228|5.936908|6.089627|7.096919|7.759621|13.805944|36.858105| |1.480089|1.526790|1.629439|1.685652|1.622674|1.522139|1.785183|0.050083|2.241225|2.381200|1.978727|0.054017|3.568663|2.234605|2.942089|2.453194|2.843177|2.655234|25.348005|5.834188|5.976437|6.186396|6.719865|7.990860|13.793928|36.858105| |1.438808|1.484915|1.597083|1.666098|1.600884|1.488921|1.789838|0.050235|2.273599|2.451477|2.032962|0.055511|3.589870|2.338481|3.113591|2.661027|3.113085|2.806905|29.733058|6.956325|7.116017|6.933143|7.776288|6.942360|7.974893|13.797589|36.858105| |1.539744|1.595529|1.738645|1.832198|1.747981|1.603896|2.003572|0.056313|2.543806|2.787209|2.340893|0.063538|4.080047|2.777012|3.705636|3.280166|3.990798|3.446912|42.573882|9.515197|9.730374|10.393969|13.581678|8.080032|6.942158|7.999744|13.849093|36.858105| |1.464018|1.515384|1.656514|1.755278|1.675661|1.531112|1.939093|0.054492|2.506245|2.784027|2.309637|0.062815|3.926258|2.769827|3.771898|3.414162|4.095355|3.395304|46.745289|11.436152|11.441786|8.881729|8.055679|5.300293|4.673561|5.330672|8.262423|14.289795|97.533100| |1.340979|1.376325|1.448944|1.485611|1.440918|1.370132|1.550620|0.043437|1.959433|2.057633|1.682977|0.046178|3.046471|1.857131|2.454303|2.001462|2.252433|2.140744|19.144509|4.536589|4.629642|4.358819|4.147938|4.750477|6.977121|10.837457|6.997764|4.760846|8.532064|448.794386| |17.706123|8.921492|5.644239|4.936938|5.642776|8.893730|3.549478|0.090865|4.269892|3.520319|2.633125|0.072116|5.614240|2.260655|2.821218|1.855825|1.861354|2.108304|11.662150|2.694672|2.786099|2.351655|1.610711|1.678938|1.553930|1.402705|1.358480|1.441799|3.082465|10.301778|0.500000| |8.918037|17.709646|8.904541|5.634849|4.952267|5.643760|4.096276|0.114258|4.610558|3.789502|2.786127|0.072524|6.104373|2.445191|3.131091|2.050574|2.015018|2.235439|12.488438|2.924645|2.908162|2.531176|1.719351|1.792900|1.645032|1.475937|1.429951|1.526340|3.257048|10.758304|0.214752|0.500000| |5.651851|8.913822|17.698265|8.929207|5.650988|4.960877|7.032584|0.228274|6.778343|5.378816|3.884427|0.094333|9.091855|3.352968|4.332932|2.719586|2.596372|2.897715|15.361037|3.596130|3.492422|3.084565|2.028075|2.076370|1.851523|1.652434|1.621955|1.769468|3.795543|11.769119|0.124186|0.215353|0.500000| |5.638628|4.955091|5.664366|8.935263|17.745690|8.915537|7.055218|0.141074|9.174858|6.845587|5.404871|0.160727|11.885938|3.860652|4.407632|2.701397|2.724996|3.379351|15.934192|3.553994|3.868215|3.108301|2.031702|2.040226|1.815746|1.639604|1.628938|1.787185|3.878417|11.647913|0.124007|0.107550|0.124421|0.500000| |8.899649|5.649601|4.961640|5.638455|8.938036|17.708494|4.100166|0.096326|5.185130|4.209234|3.215763|0.092747|6.775155|2.623352|3.158792|2.042876|2.074147|2.437145|12.796232|2.902504|3.116371|2.545763|1.722688|1.770862|1.621068|1.467802|1.435614|1.538573|3.310575|10.672857|0.214612|0.124085|0.107646|0.214943|0.500000| |3.636123|3.940499|5.132807|6.624644|5.411809|4.069271|9.190712|0.221444|25.933822|12.983747|6.148609|0.145686|10.899627|4.467131|5.809229|3.242792|2.940694|3.368922|16.454955|3.850243|3.872348|3.055521|1.952272|1.896353|1.676008|1.538686|1.561450|1.736117|3.864633|10.883157|0.084712|0.093914|0.137546|0.151474|0.097905|0.500000| |2.809446|3.048840|3.875390|4.728733|3.950236|3.089384|7.438569|0.209637|12.885573|25.759499|9.604986|0.185036|12.536322|7.841146|11.412320|5.167926|4.281689|4.843341|21.835902|5.101919|5.007996|3.881142|2.376355|2.233471|1.924514|1.769048|1.828561|2.087950|4.713197|12.238562|0.067404|0.075403|0.110454|0.114962|0.076754|0.232950|0.500000| |1.898132|2.038343|2.382024|2.593839|2.318851|2.000235|3.215203|0.095422|4.274729|5.313541|4.187920|0.101040|6.437378|6.032526|11.968683|17.812303|8.850784|5.717643|43.873023|12.345273|8.397960|6.388383|3.596269|3.034717|2.515608|2.370112|2.595423|3.173924|7.604766|15.663561|0.047721|0.053164|0.069668|0.066244|0.051592|0.081687|0.124566|0.500000| |2.255292|2.298625|2.649844|3.114841|3.006373|2.523394|3.768788|0.097687|4.973602|6.126458|6.330458|0.186877|9.030031|8.794362|8.469823|6.284791|8.826284|17.534385|42.615238|7.714207|11.140023|7.171489|4.002992|3.500253|2.834605|2.584250|2.752085|3.347009|7.536679|16.881175|0.056219|0.057799|0.072182|0.091872|0.066593|0.086849|0.118156|0.131227|0.500000| |2.533124|2.643002|3.104783|3.600499|3.332689|2.783399|4.362013|0.116171|5.181733|6.002665|6.392493|0.165240|11.109935|8.810045|8.484037|6.286936|8.828445|17.557550|42.043003|7.681035|9.111640|8.772115|4.655503|4.294068|3.305375|2.859543|2.942470|3.579987|7.569299|18.327122|0.062480|0.066410|0.085650|0.097779|0.071674|0.089983|0.119485|0.131213|0.301151|0.500000| |1.992149|2.087228|2.285439|2.384166|2.243939|2.057154|2.556285|0.071975|3.057679|3.241311|2.828714|0.075440|5.338566|3.260305|4.120526|3.396858|4.136732|4.071637|33.185874|6.845298|7.009848|10.298898|8.992560|17.735496|8.945006|5.671652|4.989367|5.723978|9.594328|31.467719|0.051339|0.055265|0.064566|0.062443|0.053963|0.057012|0.066809|0.086131|0.102804|0.136491|0.500000| |1.669268|1.726368|1.829438|1.871346|1.798550|1.701345|1.945106|0.054567|2.384670|2.483963|2.082966|0.056609|3.891198|2.302193|2.975786|2.404928|2.767216|2.707513|22.652744|5.084274|5.204017|5.770587|5.570769|8.929340|17.728453|8.919286|5.660126|4.988725|8.321776|53.197082|0.043999|0.046503|0.051442|0.049871|0.045371|0.045291|0.050997|0.063390|0.071900|0.084590|0.215431|0.500000| 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