Version2.0 2020-01-30T19:14:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 11-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)S(=O)(=O)[C@H](CCC(=O)Nc2cccc(c2)C(F)(F)F)c3c(cc(cn3)C(F)(F)F)Cl C03133874 RHF 6-31G(d) (6D,7F) c1ccc(cc1)S(=O)(=O)[C@H](CCC(=O)Nc2cccc(c2)C(F)(F)F)c3c(cc(cn3)C(F)(F)F)Cl C01[X(C23H17Cl1F6N2O3S1)] 153 C1 582 O=C(Nc1cccc(c1)C(F)(F)F)CC[C@@H](S(=O)(=O)c1ccccc1)c1ncc(cc1Cl)C(F)(F)F O=C(Nc1cccc(c1)C(F)(F)F)CC[C@@H](S(=O)(=O)c1ccccc1)c1ncc(cc1Cl)C(F)(F)F FC(F)(F)c1cccc(NC(=O)CC[C@H](c2ncc(cc2Cl)C(F)(F)F)[S](=O)(=O)c3ccccc3)c1 InChIKey=RKHPLVKTKODMQL-LJQANCHMSA-N InChI=1S/C23H17ClF6N2O3S/c24-18-12-15(23(28,29)30)13-31-21(18)19(36(34,35)17-7-2-1-3-8-17)9-10-20(33)32-16-6-4-5-14(11-16)22(25,26)27/h1-8,11-13,19H,9-10H2,(H,32,33)/t19-/m1/s1 InChI=1/C23H17ClF6N2O3S/c24-18-12-15(23(28,29)30)13-31-21(18)19(36(34,35)17-7-2-1-3-8-17)9-10-20(33)32-16-6-4-5-14(11-16)22(25,26)27/h1-8,11-13,19H,9-10H2,(H,32,33)/t19-/m1/s1/f/h32H c1ccc(cc1)S(=O)(=O)[C@H](CCC(=O)Nc2cccc(c2)C(F)(F)F)c3c(cc(cn3)C(F)(F)F)Cl C01[X(C23H17Cl1F6N2O3S1)] 153 C01 582 O=C(Nc1cccc(c1)C(F)(F)F)CC[C@@H](S(=O)(=O)c1ccccc1)c1ncc(cc1Cl)C(F)(F)F O=C(Nc1cccc(c1)C(F)(F)F)CC[C@@H](S(c1ccccc1)(O)O)c1ncc(cc1Cl)C(F)(F)F O[S](O)([C@H](CCC(=O)Nc1cccc(c1)C(F)(F)F)c2ncc(cc2Cl)C(F)(F)F)c3ccccc3 InChIKey=KUOMHARXNOSIJM-LJQANCHMSA-N InChI=1S/C23H19ClF6N2O3S/c24-18-12-15(23(28,29)30)13-31-21(18)19(36(34,35)17-7-2-1-3-8-17)9-10-20(33)32-16-6-4-5-14(11-16)22(25,26)27/h1-8,11-13,19,34-35H,9-10H2,(H,32,33)/t19-/m1/s1 InChI=1/C23H19ClF6N2O3S/c24-18-12-15(23(28,29)30)13-31-21(18)19(36(34,35)17-7-2-1-3-8-17)9-10-20(33)32-16-6-4-5-14(11-16)22(25,26)27/h1-8,11-13,19,34-35H,9-10H2,(H,32,33)/t19-/m1/s1/f/h32H 4212.9405673004 -2667.9668417 1-A 30297.5913 140 442 582 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50 51 52 53 6 6 6 6 6 6 16 8 8 6 1 6 6 6 8 7 6 6 6 6 6 6 6 9 9 9 6 6 6 6 6 7 6 9 9 9 17 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 12.00000 31.97207 15.99491 15.99491 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 18.99840 18.99840 18.99840 34.96885 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 11010.9170 52804.1298 55437.0479 0.99996 -0.00838 -0.00403 0.00824 0.99946 -0.03196 0.00429 0.03193 0.99948 1 0.00787 0.00164 0.00156 0.16390 0.03418 0.03255 6.94 12.74 13.98 19.67 24.90 32.76 44.81 52.12 55.41 75.69 93.53 130.44 136.69 153.45 175.46 204.95 210.85 221.16 246.44 262.17 294.00 307.86 334.55 384.21 394.43 395.35 421.04 446.85 462.14 492.33 516.28 544.53 567.07 596.70 624.76 641.06 653.02 662.69 676.42 708.50 728.21 741.20 744.34 783.38 813.02 824.75 837.77 850.66 901.49 909.07 915.10 932.47 965.83 969.13 1028.43 1030.91 1032.46 1038.96 1073.46 1095.97 1123.61 1133.73 1148.38 1167.95 1209.53 1228.19 1234.30 1295.80 1310.10 1327.92 1382.13 1387.18 1416.11 1448.16 1510.46 1532.13 1534.52 1540.31 1565.45 1568.27 1568.79 1603.98 1604.41 1618.24 1625.41 1638.79 1646.14 1667.52 1701.68 1704.24 1705.53 1711.26 1720.15 1751.85 1753.89 1765.50 1775.27 1785.12 1856.20 1866.74 1875.47 1898.73 1909.79 1937.08 1942.71 1959.66 1973.44 1976.49 2007.09 2026.96 2046.80 2062.08 2068.31 2111.07 2113.10 2114.27 2134.41 2140.03 2172.28 2250.58 2263.08 2290.22 2317.60 2338.08 2353.09 2357.17 2383.82 2404.85 2503.04 2539.10 2566.73 2580.90 2591.70 2623.95 2625.44 2836.37 4609.60 4709.81 4733.28 4740.82 4776.53 4847.53 4858.97 4861.42 4868.18 4883.21 4897.71 4899.87 4913.63 4917.76 4921.30 4989.76 5566.83 0.403675 0.434181 0.435126 0.331116 -2667.563166 -2667.532660 -2667.531716 -2667.635725 3.488479D-04 MUNgauss RevisionA2.0 retrievium 30-Jan-2020 DUDE c1ccc(cc1)S(=O)(=O)[C@H](CCC(=O)Nc2cccc(c2)C(F)(F)F)c3c(cc(cn3)C(F)(F)F)Cl C03133874 RHF 6-31G(d) (6D,10F) C1 550.055262 |X|Y|Z| 155.776787 60.889156 48.204055 77.038666 24 6 7 16 21 2 1 |36.858105| |13.741144|36.858105| |7.941224|13.770070|36.858105| |6.919141|7.972427|13.732039|36.858105| |7.945127|6.853973|7.882496|13.729110|36.858105| |13.743694|7.914953|6.848688|7.967105|13.766584|36.858105| |4.211404|4.741607|6.975217|10.758757|6.963087|4.736559|388.023441| |3.708298|3.852747|4.983176|7.332709|6.466730|4.422933|94.055279|73.516695| |3.707196|4.433100|6.495225|7.327661|4.966406|3.843493|94.283970|13.583216|73.516695| |3.507803|3.854211|5.100435|6.504406|5.141182|3.872214|74.469630|12.996916|12.968441|36.858105| |2.978552|3.238218|4.136847|5.060228|4.203831|3.270130|59.732775|12.583023|12.153496|17.610009|0.500000| |3.483844|3.574296|4.343905|5.604766|5.250786|4.029942|47.805296|10.742575|8.494313|12.359400|0.245148|36.858105| |3.003535|2.978270|3.488288|4.484861|4.562256|3.564407|39.063825|10.895010|7.190358|7.414234|0.199888|12.463329|36.858105| |2.756196|2.647362|2.944705|3.608863|3.891401|3.269602|27.994626|7.625904|5.508575|4.871653|0.129294|7.556991|12.531773|36.858105| |2.741635|2.624936|2.860527|3.390119|3.642774|3.188084|25.030371|6.422996|5.057800|4.435921|0.113847|6.870172|7.973932|15.904221|73.516695| |2.466385|2.343071|2.565075|3.102537|3.403423|2.927005|23.985154|6.870956|4.860265|3.830831|0.105886|5.103365|7.902453|13.961276|14.951621|53.358707| |2.194016|2.064978|2.205150|2.584263|2.849001|2.562033|19.314388|5.398573|4.052984|3.009647|0.082967|3.805288|5.033648|7.612688|11.575571|18.431847|36.858105| |2.116436|1.985055|2.086461|2.392098|2.629553|2.432905|17.398895|4.681937|3.703423|2.745999|0.074426|3.477018|4.201929|6.257496|11.698410|10.501760|13.693113|36.858105| |1.878713|1.760088|1.826957|2.056372|2.250629|2.127517|14.827709|3.971440|3.223866|2.289149|0.062413|2.776132|3.229213|4.306334|7.988030|6.981474|7.945865|13.753735|36.858105| |1.744205|1.636267|1.698776|1.909426|2.086164|1.972010|13.872667|3.771071|3.043470|2.094876|0.057815|2.469975|2.900731|3.660828|6.414757|6.178225|6.822783|7.887683|13.779219|36.858105| |1.788234|1.681370|1.762291|2.004586|2.192733|2.040665|14.798086|4.119489|3.230694|2.207169|0.061607|2.582968|3.140564|3.891040|6.408458|7.078058|7.914784|6.872640|8.002491|13.756506|36.858105| |1.988527|1.873208|1.990851|2.311034|2.537932|2.304513|17.351161|4.932693|3.713768|2.606854|0.073066|3.116367|4.012640|5.151925|7.898787|10.878745|13.696341|7.935750|6.922032|7.926370|13.784921|36.858105| |1.628707|1.536056|1.604883|1.809433|1.966517|1.842219|13.382402|3.740856|2.967765|1.953877|0.054956|2.215988|2.643567|3.078138|5.053814|5.319804|5.040860|4.456098|5.063213|7.618716|12.667727|7.639441|36.858105| |1.477693|1.400690|1.457220|1.622282|1.745338|1.649375|11.968863|3.292609|2.687356|1.758416|0.049500|1.976072|2.303202|2.655312|4.473800|4.386649|4.043216|3.855640|4.609440|6.868448|8.128136|5.354899|14.400658|97.533100| |1.647759|1.539143|1.593590|1.792822|1.971663|1.869451|13.046908|3.654598|2.895479|1.866217|0.052032|2.101165|2.467203|2.825491|4.663280|4.762865|4.316059|3.890290|4.356919|6.030686|8.129798|5.972257|14.372346|20.156851|97.533100| |1.605294|1.527032|1.610398|1.821914|1.959829|1.813368|13.732249|3.889827|3.059752|1.993338|0.056866|2.225945|2.690352|3.028697|4.845182|5.254632|4.620234|3.861374|4.052249|5.318300|8.115242|6.933077|14.383903|20.096447|20.153188|97.533100| |3.398701|3.925533|5.137179|5.526894|4.272427|3.499061|49.271867|8.639965|11.445419|12.573998|0.248251|7.511841|4.922622|3.799595|6.635529|4.170889|2.537590|2.402343|2.047083|1.866789|1.929820|2.217335|1.721349|3.542006|3.708351|3.920719|36.858105| |2.812654|3.254291|4.079116|4.150399|3.325787|2.833305|37.059540|7.063632|10.056135|7.433715|0.199568|5.120213|3.907124|3.140046|5.477521|3.589372|2.235597|2.123828|1.842922|1.698543|1.755400|1.991878|1.585401|3.294054|3.404301|3.635402|13.667774|36.858105| |2.624458|3.060318|3.655384|3.499686|2.880126|2.562920|28.180819|5.590924|7.729825|4.998785|0.131614|3.958333|3.128771|2.661947|4.768876|3.092441|1.978393|1.915135|1.686815|1.554079|1.588420|1.773521|1.441839|3.023695|3.106657|3.285906|7.960401|13.797086|36.858105| |2.842801|3.345976|3.863435|3.550561|2.957243|2.707637|26.176903|5.200595|6.880469|4.492949|0.111457|3.823846|2.967036|2.602315|4.781974|3.005518|1.943521|1.910587|1.687131|1.542645|1.560987|1.731538|1.411681|2.965372|3.057780|3.185737|6.984283|8.010042|13.789821|36.858105| |3.444241|4.075581|4.731715|4.330379|3.580312|3.273157|29.936486|5.802291|7.364285|5.235977|0.120107|4.625340|3.381388|2.965687|5.530604|3.346417|2.144312|2.115212|1.846340|1.671854|1.687531|1.883765|1.511761|3.155074|3.285631|3.389150|8.326828|7.051842|8.030880|13.773727|36.858105| |3.863251|4.518498|5.671435|5.652259|4.481063|3.847352|40.258799|7.365679|9.122757|7.926103|0.160960|6.644412|4.347670|3.620964|6.638739|3.957875|2.460907|2.387514|2.043318|1.844264|1.879187|2.134660|1.669556|3.447471|3.622065|3.753338|14.420666|8.068948|6.939926|8.051131|14.483776|53.358707| |2.503506|2.906386|3.176131|2.871136|2.475286|2.343348|20.534842|4.251139|5.427658|3.319015|0.084836|2.965969|2.418439|2.190742|4.054396|2.586375|1.708501|1.697799|1.523353|1.398637|1.405567|1.537868|1.280408|2.711674|2.782011|2.880622|4.504960|5.058334|7.594841|12.681506|7.585256|6.944342|36.858105| |2.530758|3.000251|3.229722|2.817436|2.413281|2.315306|19.758244|4.090002|5.372511|3.010920|0.077243|2.658149|2.205811|1.994294|3.648338|2.387583|1.583069|1.565410|1.413740|1.308239|1.319319|1.438993|1.210977|2.564092|2.647505|2.729052|3.924651|4.337104|5.978388|8.143429|5.969887|5.947032|14.399004|97.533100| |2.489500|2.825292|2.976205|2.704146|2.399441|2.320547|18.713058|3.946336|4.778660|3.019707|0.076368|2.836253|2.323547|2.160320|4.076125|2.547725|1.701477|1.714858|1.544606|1.408680|1.402256|1.524564|1.272733|2.703627|2.769387|2.841493|3.921373|4.070271|5.339066|8.155411|6.873598|6.372551|14.417503|20.151506|97.533100| |2.150800|2.445375|2.671952|2.482815|2.172148|2.046797|18.306850|3.885220|4.864923|2.977595|0.078829|2.676494|2.245503|2.046333|3.771764|2.441866|1.623448|1.613597|1.456781|1.343127|1.349661|1.470403|1.234499|2.628209|2.670578|2.786428|3.886131|4.614653|6.880885|8.154977|5.335755|5.556860|14.414581|20.150728|20.070313|97.533100| |2.387447|2.688569|3.299399|3.473180|2.883906|2.450105|33.180872|6.945711|9.415699|6.009567|0.202453|4.306172|3.707882|2.951950|4.974312|3.500666|2.181591|2.034510|1.778571|1.665456|1.744367|1.983355|1.593800|3.314743|3.400914|3.712157|6.929985|10.981764|7.109795|4.804567|4.294456|6.529863|3.675136|7.480977|6.895694|8.193168|448.794386| |17.719704|8.923194|5.650820|4.976091|5.652394|8.925273|24.197198|5.481277|5.480104|2.947289|0.071055|2.968454|2.616455|2.466195|4.411823|3.048295|2.033823|1.985941|1.787468|1.663599|1.692676|1.857287|1.549910|3.182637|3.548664|3.418093|2.899603|2.466011|2.348305|2.561342|3.046603|4.480355|2.319750|5.314368|5.269641|4.512794|17.002808|0.500000| |8.906499|17.729080|8.935140|5.661439|4.943125|5.636186|27.857536|5.750518|6.903302|3.327298|0.079538|3.069009|2.587391|2.331289|4.146012|2.833005|1.859464|1.802651|1.615739|1.506207|1.539893|1.698199|1.415240|2.925606|3.190427|3.164581|3.524964|3.047245|2.971863|3.306838|3.919857|5.539886|2.975864|7.134458|6.536571|5.592264|20.258391|0.215063|0.500000| |5.642586|8.896488|17.765212|8.920652|5.629819|4.943469|47.451176|8.192971|13.304860|5.069279|0.117206|4.043710|3.247308|2.720193|4.700930|3.236522|2.051856|1.943765|1.711222|1.596455|1.655835|1.862987|1.515653|3.114852|3.368437|3.439948|5.542351|4.623467|4.199360|4.380382|5.145497|8.029006|3.553302|8.331996|7.221541|6.659668|29.435473|0.124099|0.214480|0.500000| |5.646652|4.945976|5.627460|8.910168|17.758903|8.905740|47.264774|13.158476|8.148880|5.130906|0.120593|5.605761|5.362779|4.545639|7.221550|5.501108|3.291882|2.951133|2.488291|2.314618|2.470847|2.922364|2.199362|4.327349|4.964267|4.945112|3.999156|3.155246|2.696070|2.712823|3.214016|5.469511|2.279150|4.946231|4.974045|4.580904|22.739994|0.124181|0.107426|0.124108|0.500000| |8.904766|5.635500|4.940489|5.659086|8.932815|17.730977|27.826717|6.881611|5.734804|3.348568|0.080646|3.614935|3.352033|3.213698|5.595565|4.017518|2.639952|2.521533|2.222840|2.065296|2.130754|2.388611|1.923750|3.861874|4.445179|4.219857|3.012394|2.491489|2.271604|2.391256|2.842095|4.456710|2.104154|4.659217|4.737278|4.188641|17.642585|0.215026|0.124002|0.107383|0.214772|0.500000| |3.103038|3.202150|3.763304|4.470679|4.196105|3.456559|36.234899|8.092242|7.179386|8.936670|0.202101|17.616787|8.926381|7.031749|13.078297|6.431797|3.683034|3.506046|2.804401|2.454895|2.516604|2.984084|2.146821|4.365868|4.536486|4.817668|7.383076|5.287407|4.206163|4.107153|4.949628|9.303267|3.171114|6.202317|6.907865|6.491623|34.656021|0.075261|0.078561|0.099989|0.120624|0.087640|0.500000| |4.162222|4.138561|4.920641|6.527757|6.571696|4.983192|45.684903|10.085384|8.033528|8.775371|0.174239|17.622250|8.801897|6.877553|12.043718|6.535527|3.713779|3.477366|2.789687|2.463538|2.546743|3.035156|2.182126|4.373728|4.725166|4.862686|6.501166|4.455628|3.650221|3.716587|4.722447|9.227676|2.933312|5.988075|6.450516|5.833177|29.252862|0.096739|0.096049|0.120402|0.190032|0.122414|0.307612|0.500000| |3.158480|3.092244|3.639957|4.879570|5.146169|3.862904|43.280604|14.225409|7.638271|6.696965|0.182453|8.772505|17.610960|8.873923|10.706199|10.062416|4.815147|3.883364|3.064961|2.834873|3.146566|4.057097|2.701535|5.218367|5.769886|6.261899|4.423952|3.569686|2.882119|2.733614|3.095848|5.347742|2.254747|4.719437|4.852948|4.698939|27.802891|0.075789|0.073728|0.092644|0.181298|0.101222|0.173800|0.207793|0.500000| |2.619707|2.646656|3.101219|3.828859|3.743585|3.011833|35.061515|9.756115|6.914026|6.821997|0.216294|8.825386|17.501893|9.003560|11.353758|9.444445|4.678548|3.889947|3.063740|2.800101|3.058859|3.881891|2.610824|5.164504|5.390408|6.101302|4.720830|3.992489|3.159113|2.901589|3.183957|5.412122|2.374051|4.852323|5.073148|5.056940|32.525690|0.064180|0.065109|0.082700|0.117959|0.078785|0.212974|0.172972|0.304703|0.500000| |2.432964|2.325267|2.571753|3.141779|3.422222|2.894126|25.064371|7.552640|5.074773|3.856135|0.109665|4.841657|7.767781|9.477398|10.891694|26.058787|9.352083|5.743433|4.295934|4.080864|4.938824|7.688628|3.944293|7.197309|7.996865|9.225436|3.018150|2.624125|2.239689|2.148375|2.366960|3.814979|1.847050|3.866750|4.051443|3.934563|21.064851|0.061098|0.057299|0.066481|0.114723|0.080615|0.120074|0.124042|0.231870|0.201577|0.500000| |2.234192|2.099560|2.204634|2.517543|2.755011|2.556097|18.120351|4.759045|3.841474|2.934272|0.078203|3.826313|4.434550|6.846743|15.182179|9.526070|8.913996|17.832611|8.920815|5.635209|4.960793|5.650659|3.565243|7.164766|7.223421|7.172614|2.598492|2.272593|2.056146|2.072124|2.319743|3.569253|1.834675|3.773550|4.202769|3.904602|17.130178|0.058133|0.052930|0.056970|0.084731|0.073067|0.110408|0.107619|0.109436|0.111712|0.143212|0.500000| |1.806997|1.693815|1.743288|1.936211|2.108265|2.021217|13.807499|3.636522|3.029704|2.137424|0.057922|2.571190|2.884297|3.741661|7.243666|5.653622|5.659712|8.970822|17.724299|8.944755|5.675176|4.977985|4.116868|8.941930|8.282538|7.584979|1.948760|1.762665|1.632232|1.646059|1.799791|2.678295|1.499364|3.126685|3.449075|3.229831|13.546746|0.048132|0.043479|0.045466|0.063728|0.058674|0.073207|0.072365|0.075480|0.076076|0.098229|0.216413|0.500000| |1.607918|1.510162|1.557580|1.731175|1.882149|1.798920|12.509803|3.374915|2.776854|1.875037|0.051772|2.172956|2.493956|3.041766|5.393137|4.920295|4.928518|5.624187|8.902722|17.751317|8.899276|5.640435|7.037506|17.117698|13.224182|10.926918|1.692861|1.553635|1.433958|1.426661|1.537422|2.284620|1.304844|2.755306|2.964160|2.828391|12.246970|0.042918|0.038873|0.040806|0.057365|0.052401|0.060222|0.060375|0.067945|0.067293|0.092502|0.124032|0.214927|0.500000| |1.988284|1.882454|2.017230|2.358110|2.576941|2.309942|18.033345|5.263990|3.863856|2.655600|0.075523|3.098422|4.066158|4.830683|7.103322|10.039596|8.900505|5.642311|4.978028|5.648157|8.947473|17.724559|7.106773|11.078914|13.067884|17.602916|2.228285|2.011042|1.777049|1.718871|1.859624|2.879501|1.522137|3.220365|3.367113|3.278316|16.327339|0.051329|0.047318|0.052569|0.083193|0.066115|0.080815|0.082832|0.118999|0.111376|0.236372|0.124120|0.107958|0.124223|0.500000| |2.311126|2.664317|3.110439|2.979747|2.504105|2.254763|24.032174|4.950656|6.720521|4.063681|0.112138|3.315469|2.748876|2.374565|4.235576|2.813744|1.821144|1.764026|1.569730|1.456306|1.488882|1.650625|1.361768|2.871440|2.931195|3.113948|5.654750|8.941717|17.759557|8.891059|5.674022|6.792085|6.974735|12.989811|10.920809|17.083611|54.576988|0.058214|0.072826|0.098777|0.065781|0.056187|0.097427|0.084918|0.070999|0.078406|0.056905|0.052223|0.042275|0.037518|0.046059|0.500000| 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