Version2.1 2021-01-14T15:59:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(cc1C)O)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)O)[C@H]5CCS(=O)(=O)C5 C40548767 RHF 6-31G(d) (6D,7F) Cc1cc(c(cc1C)O)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)O)[C@H]5CCS(=O)(=O)C5 C01[X(C23H23N3O5S1)] 159 C1 530 Oc1ccc(cc1)[C@H]1N([C@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C Oc1ccc(cc1)[C@H]1N([C@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C Cc1cc(O)c(cc1C)c2n[nH]c3C(=O)N([C@H]4CC[S](=O)(=O)C4)[C@H](c5ccc(O)cc5)c23 InChIKey=MFEQYKCFJMHOIJ-OYHNWAKOSA-N InChI=1S/C23H23N3O5S/c1-12-9-17(18(28)10-13(12)2)20-19-21(25-24-20)23(29)26(15-7-8-32(30,31)11-15)22(19)14-3-5-16(27)6-4-14/h3-6,9-10,15,22,27-28H,7-8,11H2,1-2H3,(H,24,25)/t15-,22+/m0/s1 InChI=1/C23H23N3O5S/c1-12-9-17(18(28)10-13(12)2)20-19-21(25-24-20)23(29)26(15-7-8-32(30,31)11-15)22(19)14-3-5-16(27)6-4-14/h3-6,9-10,15,22,27-28H,7-8,11H2,1-2H3,(H,24,25)/t15-,22+/m0/s1/f/h25H Cc1cc(c(cc1C)O)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)O)[C@H]5CCS(=O)(=O)C5 C01[X(C23H23N3O5S1)] 159 C01 530 Oc1ccc(cc1)[C@H]1N([C@H]2CCS(=O)(=O)C2)C(=O)c2c1c(n[nH]2)c1cc(C)c(cc1O)C O=C1[C]2[C]([C]([N][NH]2)[C]2[CH][C]([C]([CH][C]2O)C)C)[C@H](N1[C@H]1CC[S@](=O)([O])C1)[C]1[CH][CH][C]([CH][CH]1)O C[C]1[CH][C](O)[C]([CH][C]1C)[C]2[N]N[C]3[C]2[C@@H]([C]4[CH][CH][C](O)[CH][CH]4)N([C@H]5CC[S]([O])(=O)C5)C3=O InChIKey=MFEQYKCFJMHOIJ-OYHNWAKOSA-N InChI=1S/C23H23N3O5S/c1-12-9-17(18(28)10-13(12)2)20-19-21(25-24-20)23(29)26(15-7-8-32(30,31)11-15)22(19)14-3-5-16(27)6-4-14/h3-6,9-10,15,22,27-28H,7-8,11H2,1-2H3,(H,24,25)/t15-,22+/m0/s1 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2266.98 2269.51 2299.75 2315.27 2315.99 2321.08 2339.02 2343.39 2359.69 2361.55 2370.56 2382.28 2425.93 2442.57 2454.70 2537.07 2560.85 2580.43 2621.36 2645.09 2836.94 4600.44 4611.14 4640.96 4668.53 4683.12 4697.53 4704.91 4717.42 4717.81 4719.50 4731.10 4777.85 4811.41 4821.47 4821.57 4841.01 4848.72 4850.39 4865.91 4888.68 5634.90 5919.05 5933.28 0.468236 0.495245 0.496189 0.407928 -1818.979586 -1818.952576 -1818.951632 -1819.039893 2.960288D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE Cc1cc(c(cc1C)O)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)O)[C@H]5CCS(=O)(=O)C5 C40548767 RHF 6-31G(d) (6D,10F) C1 453.135843 |X|Y|Z| 60.171258 39.583727 107.527478 63.505072 25 6 7 16 21 3 1 |36.858105| |12.601661|36.858105| |7.589039|13.812930|36.858105| |4.991890|7.811915|13.643318|36.858105| |4.419477|6.806075|7.986270|13.746478|36.858105| |5.011247|7.920819|6.967206|7.929142|13.695965|36.858105| |7.488235|13.557545|7.975447|6.797371|7.877557|13.806437|36.858105| |6.422483|7.512162|5.033458|4.417011|5.020512|7.617831|12.611185|36.858105| |3.367899|4.596194|5.216395|7.895453|14.124805|8.184479|5.276108|3.948596|73.516695| |3.816008|5.041509|7.656932|12.817645|7.559006|5.031942|4.442611|3.285309|11.512686|36.858105| |3.137323|3.898047|5.245776|7.218343|5.598922|4.046272|3.574651|2.795423|9.792376|13.410157|36.858105| |2.742459|3.245428|4.209632|5.211767|4.207880|3.247428|2.956825|2.396419|7.514119|8.684562|14.140053|36.858105| |2.883419|3.391770|4.472719|5.371856|4.189519|3.264787|3.026165|2.443868|7.231564|8.941052|8.769741|14.284149|53.358707| |2.631188|3.000406|3.802228|4.320231|3.517466|2.854358|2.688475|2.223992|6.116499|6.215583|6.057881|9.027902|26.085994|0.500000| |3.498131|4.319371|6.146558|7.822455|5.450994|4.061794|3.754402|2.905721|8.754869|14.493279|8.564866|8.703924|19.533189|0.262511|53.358707| 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|2.109029|2.512549|2.776431|3.428489|3.818219|3.219645|2.663618|2.305603|8.714342|3.662369|4.259505|3.696819|4.279669|0.077367|4.256842|3.697060|5.629199|5.967157|5.000299|0.116488|7.884772|6.893053|7.935548|13.676486|36.858105| |2.294783|2.763213|3.177639|4.050532|4.276269|3.410170|2.840825|2.389481|9.532534|4.649610|5.969180|4.998131|5.401835|0.094550|5.238073|5.010833|7.165801|8.550823|7.501214|0.155290|13.643507|7.991369|6.896729|7.955206|13.843327|36.858105| |1.920942|2.238890|2.346358|2.742471|3.147140|2.914435|2.452277|2.230401|6.778107|2.722759|2.958225|2.601148|3.160411|0.058525|3.226745|2.589144|4.102293|4.063667|3.368492|0.086784|4.604080|5.219536|7.944357|14.137012|8.142925|5.289132|73.516695| |2.076996|2.345483|2.723570|3.101694|2.872397|2.440538|2.245279|1.935418|5.340292|3.730956|5.161944|5.230420|5.229605|0.095279|4.551289|7.676341|11.650351|17.911262|7.472112|0.188593|6.077867|4.807031|3.816134|3.585548|4.034650|5.245897|5.189601|36.858105| |2.111539|2.393786|2.738601|3.115953|2.952147|2.535611|2.321708|2.009561|5.503470|3.596068|4.844208|4.503830|4.664766|0.084404|4.252193|5.739972|8.621893|12.756010|7.547391|0.206409|6.942203|5.886803|4.530299|4.067612|4.375780|5.544248|5.768225|17.602486|0.500000| |1.812553|2.031888|2.316289|2.633788|2.507692|2.158981|1.975621|1.730015|4.785048|3.115226|4.042999|4.283520|4.551291|0.085994|3.943518|6.056166|10.691398|10.317102|5.131579|0.125726|4.865278|3.955666|3.429020|3.444499|4.006997|4.907540|5.148667|12.365781|0.246945|36.858105| |1.636399|1.800711|2.011772|2.225072|2.133003|1.887064|1.753546|1.563394|4.007655|2.540345|3.133414|3.259211|3.652305|0.070338|3.244068|4.252986|7.816439|6.809935|3.848738|0.101528|3.724526|3.308871|2.975646|2.947848|3.236214|3.670023|4.581076|7.664570|0.190132|12.362830|36.858105| |1.701532|1.846225|2.062463|2.225813|2.090570|1.866816|1.769048|1.579641|3.809951|2.521750|3.086722|3.184891|3.594480|0.069168|3.214498|4.094067|7.473500|6.536862|3.785431|0.106982|3.432812|3.153295|2.755693|2.607361|2.760244|3.154883|4.053343|7.305056|0.186331|7.093349|10.576288|388.023441| |1.708071|1.847652|2.034051|2.178128|2.072683|1.877343|1.784450|1.606564|3.760857|2.397892|2.885876|2.848201|3.255015|0.062049|2.999336|3.452421|6.002875|5.687724|3.606519|0.106097|3.402628|3.310483|2.921320|2.688927|2.738086|3.048174|4.201157|5.959031|0.181772|5.393510|7.231040|94.060735|73.516695| |1.567434|1.677155|1.862772|1.980520|1.852318|1.669515|1.598706|1.439404|3.350880|2.234733|2.655017|2.809012|3.279299|0.064560|2.920744|3.531265|6.794814|5.182863|3.073235|0.086506|2.776827|2.563541|2.285521|2.191234|2.320877|2.609686|3.478111|5.033307|0.125732|5.175800|7.117666|94.374048|13.609322|73.516695| |1.986998|2.182896|2.511368|2.737835|2.490416|2.169677|2.053579|1.793280|4.481696|3.227816|4.175733|4.394013|4.683689|0.088115|4.074903|6.142885|10.709592|10.365916|5.293354|0.150760|4.250513|3.688684|3.034991|2.822243|3.051966|3.710220|4.253754|12.404074|0.247831|7.761437|7.143899|75.929820|12.959192|12.718421|36.858105| |17.535959|8.804562|5.891637|4.270208|3.950112|4.571248|6.633709|6.472245|5.521833|3.360693|2.775667|2.478953|3.596450|0.068096|4.333251|2.124128|3.402416|2.899448|2.462206|0.071159|2.316592|2.335202|2.140369|1.973901|1.960089|2.106731|3.207515|1.883158|0.052957|1.669456|1.512820|11.100136|2.777091|2.574072|1.801655|0.500000| |17.532765|8.799884|5.888289|4.268786|3.944603|4.565388|6.629648|6.471769|5.507993|3.359500|2.884278|2.516010|3.513195|0.065569|4.132180|2.195312|3.487834|3.075373|2.654571|0.079398|2.491347|2.584457|2.339465|2.095677|2.041980|2.199784|3.378856|2.019068|0.057649|1.759927|1.605615|11.952654|3.035522|2.749051|1.942897|0.302654|0.500000| |17.581381|8.861103|7.323228|4.765674|3.976093|4.182365|5.545311|4.719495|5.525881|3.875287|3.201321|2.854995|4.135644|0.077564|4.979171|2.426804|3.860667|3.298543|2.807407|0.083071|2.528478|2.516690|2.233486|2.032250|2.035591|2.242906|3.245549|2.121824|0.059309|1.841130|1.663775|12.429087|3.097994|2.880349|2.060202|0.302322|0.302187|0.500000| |7.065151|8.970935|17.714630|8.975373|5.685835|5.000622|5.658496|4.092153|7.484490|7.196512|5.154503|4.374075|6.512656|0.114381|8.775856|3.406875|5.185291|4.543301|4.037647|0.117330|3.403054|3.205595|2.710521|2.467293|2.550684|2.947821|3.809732|2.744819|0.075435|2.317977|2.021912|14.971261|3.658068|3.413115|2.596468|0.153281|0.153140|0.226935|0.500000| |4.071049|5.623742|5.002056|5.669432|9.003447|17.728414|8.905869|7.037578|13.540564|4.111217|3.501844|2.880974|3.903059|0.070726|4.674901|2.470726|3.819058|3.561503|3.243292|0.088441|3.526753|3.734643|3.675651|3.429231|3.263516|3.308026|5.532283|2.285659|0.066419|2.059046|1.812735|12.614324|3.188308|2.821944|2.023717|0.107250|0.107040|0.095864|0.108356|0.500000| |6.497809|6.676092|4.595001|3.951342|4.292969|5.907737|8.830100|17.540964|6.150788|3.034393|2.651976|2.279498|3.125250|0.058175|3.647023|2.013226|3.192694|2.875428|2.511453|0.073309|2.521242|2.713899|2.582082|2.317686|2.191013|2.271952|3.815062|1.908312|0.055391|1.696355|1.547544|11.239367|2.882710|2.561503|1.786623|0.172873|0.210686|0.132998|0.107877|0.152565|0.500000| |6.503989|6.678524|4.595895|3.950859|4.297153|5.914554|8.833002|17.543490|6.165978|3.034319|2.566094|2.251306|3.182730|0.059907|3.782080|1.957499|3.126230|2.729485|2.346089|0.066662|2.339760|2.428524|2.320534|2.155147|2.089897|2.169040|3.571909|1.791989|0.051181|1.614561|1.463693|10.520471|2.658311|2.417923|1.674730|0.210925|0.173103|0.133095|0.107928|0.153003|0.302733|0.500000| |4.718525|5.550646|4.195659|3.971827|4.784842|7.351962|8.852711|17.591481|7.110577|3.041268|2.641760|2.271063|3.124503|0.058186|3.661821|1.996749|3.164706|2.845171|2.485785|0.070350|2.582499|2.765739|2.719447|2.506811|2.365177|2.397869|4.187529|1.879463|0.054476|1.698180|1.537015|10.932005|2.787650|2.485445|1.726976|0.132654|0.132612|0.103788|0.096212|0.225931|0.301724|0.301799|0.500000| |3.116470|4.123415|4.934705|7.668699|9.962980|6.060773|4.407841|3.379543|35.770569|7.656692|6.823155|5.123003|6.539797|0.110023|7.753257|4.053075|5.861712|5.815328|5.648180|0.130975|6.411685|5.336206|4.715656|4.776319|5.511979|6.566557|6.802023|3.374226|0.094972|3.022116|2.465319|16.453786|4.000267|3.599115|2.765118|0.079633|0.079433|0.082144|0.115811|0.154001|0.084168|0.084358|0.093521|0.500000| |2.798055|3.350761|3.698012|4.300644|4.437833|3.890000|3.426722|2.892756|8.040963|4.235122|5.004185|3.832848|4.337729|0.076184|4.502862|3.755510|5.494033|6.665480|7.008739|0.227732|8.927892|17.705138|8.954854|5.664111|4.961568|5.659709|7.493442|4.569830|0.156914|3.621971|3.140517|22.449431|6.046750|4.575763|3.724968|0.068372|0.078201|0.075020|0.094119|0.101839|0.080568|0.069917|0.079102|0.127440|0.500000| |2.298268|2.697093|2.801429|3.214050|3.642767|3.440834|2.947756|2.652856|7.197803|3.071123|3.370686|2.805133|3.345372|0.060780|3.478220|2.770347|4.276539|4.557407|4.088799|0.114435|5.628926|8.901984|17.696854|8.912927|5.636909|4.962719|12.706040|3.287465|0.107875|2.970720|2.679324|18.058732|4.891234|3.790273|2.734205|0.058336|0.064661|0.060292|0.070441|0.099066|0.073150|0.064317|0.076610|0.109095|0.216508|0.500000| |1.935921|2.278625|2.496410|3.034330|3.365417|2.891874|2.416856|2.123158|7.632426|3.247866|3.667848|3.338542|3.977159|0.073425|3.922400|3.353451|5.274710|5.148551|4.070840|0.096167|5.610753|4.964250|5.659662|8.940706|17.739144|8.896295|13.324689|3.532363|0.102907|3.693184|3.032525|18.070316|4.426168|3.875206|2.749707|0.050565|0.051908|0.051991|0.064175|0.082329|0.055801|0.054121|0.060807|0.133065|0.107703|0.124303|0.500000| |2.208336|2.634666|3.071962|3.901023|3.963667|3.143408|2.660787|2.240024|8.662634|4.751653|6.201154|5.737885|6.107150|0.107511|5.635393|5.854527|8.374664|9.151943|6.952369|0.140319|8.885881|5.666591|4.963365|5.660283|8.991268|17.704597|7.599322|5.327568|0.143066|5.272751|3.764714|22.509922|5.233415|4.734890|3.774073|0.056709|0.058193|0.060612|0.080634|0.083866|0.058885|0.057329|0.062011|0.171636|0.124184|0.107673|0.215326|0.500000| |1.917957|2.219924|2.290241|2.630027|3.023131|2.880406|2.450474|2.263857|6.310393|2.560305|2.748820|2.407857|2.945867|0.054668|3.030637|2.390475|3.801026|3.750137|3.128401|0.082863|4.150161|4.973027|7.761252|10.001048|6.052199|4.435420|35.752634|2.718691|0.084699|2.656218|2.414065|15.522237|4.087015|3.341276|2.274890|0.050023|0.053235|0.050383|0.058011|0.086235|0.061070|0.056329|0.066872|0.096555|0.116721|0.228758|0.152353|0.101160|0.500000| |1.798562|2.035452|2.304510|2.661480|2.599049|2.232343|2.011093|1.762927|5.096659|3.107712|3.985486|4.077344|4.392051|0.082437|3.887398|5.324672|8.955874|9.094980|5.067077|0.120434|5.363348|4.305716|3.854229|4.042743|4.903393|5.919471|5.975348|8.761728|0.218336|17.603732|8.748449|37.889970|8.123334|7.284042|5.593674|0.046189|0.048507|0.050236|0.063032|0.059801|0.047772|0.045543|0.048495|0.089885|0.104722|0.090709|0.126282|0.176461|0.083789|0.500000| |1.776121|1.983577|2.275232|2.581296|2.429475|2.084284|1.914943|1.675130|4.621038|3.111947|3.991314|4.525046|4.859677|0.093913|4.073006|6.731107|13.542413|9.588099|4.672200|0.112883|4.257580|3.431256|3.004505|3.063183|3.617513|4.424921|4.657216|8.855386|0.174949|17.632091|8.804707|42.212525|7.841684|8.763348|6.824520|0.045675|0.047535|0.050408|0.063836|0.055021|0.045404|0.043766|0.045543|0.081645|0.087828|0.072861|0.095351|0.140250|0.066658|0.301654|0.500000| |1.590680|1.750890|1.933130|2.136599|2.082850|1.861137|1.723869|1.548273|3.938171|2.388079|2.899928|2.923033|3.319752|0.063647|3.015416|3.630365|6.442532|5.917678|3.592915|0.095939|3.668984|3.389028|3.137518|3.114706|3.334669|3.635233|4.894899|6.268387|0.178864|8.664091|17.622571|57.760459|13.073975|10.160399|5.597179|0.040906|0.043619|0.044599|0.053447|0.050112|0.042682|0.040123|0.042542|0.066629|0.088949|0.079207|0.086728|0.100158|0.071978|0.220932|0.174913|0.500000| |1.521141|1.661842|1.848642|2.030427|1.946706|1.732587|1.617219|1.450682|3.653827|2.313750|2.790108|2.966835|3.411487|0.066936|3.014941|3.814627|7.359011|5.680403|3.270324|0.085964|3.156973|2.816908|2.583235|2.601850|2.867798|3.190696|4.132722|5.665363|0.138633|8.655622|17.635846|57.116364|9.996442|12.670064|5.664466|0.039321|0.041368|0.043052|0.051816|0.046353|0.039817|0.037976|0.039643|0.062278|0.074377|0.065245|0.076578|0.092864|0.060521|0.189353|0.223701|0.299752|0.500000| |1.941586|2.119046|2.453010|2.657985|2.388213|2.076847|1.976370|1.725820|4.281066|3.190379|4.060666|4.579272|4.961310|0.095667|4.176174|6.688633|13.296943|9.401203|4.721711|0.129859|3.748814|3.208367|2.688581|2.551586|2.800163|3.393891|3.894734|8.751440|0.173904|6.840703|6.146418|57.349087|9.714559|12.467858|17.634724|0.049177|0.052291|0.056396|0.071418|0.053646|0.047541|0.045160|0.046022|0.073705|0.089108|0.067448|0.071439|0.099255|0.057666|0.138671|0.196497|0.131279|0.150942|0.500000| |2.112614|2.302220|2.643614|2.823267|2.539660|2.233113|2.142740|1.871093|4.468889|3.264535|4.141588|4.178252|4.545978|0.084837|4.063963|5.331933|8.867795|8.940906|5.235641|0.163771|4.113392|3.722544|3.017635|2.725774|2.867406|3.445092|4.115180|8.624978|0.216148|5.565788|5.320549|57.386468|12.509539|10.685964|17.619807|0.052712|0.057813|0.061195|0.076584|0.057440|0.052256|0.048393|0.049700|0.075524|0.109248|0.076763|0.071116|0.094771|0.061932|0.123835|0.138072|0.127329|0.122042|0.297680|0.500000| 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