Version2.4 2021-05-09T20:54:10Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 22-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1C[C@H](CN(C1)C(=O)c2ccccc2[N-]S(=O)(=O)CC(C)C)C C66580481 RHF 6-31G(d) (6D,7F) C[C@@H]1C[C@H](CN(C1)C(=O)c2ccccc2[N-]S(=O)(=O)CC(C)C)C C01[X(C18H27N2O3S1)] 147 C1 418 C[C@@H]1C[C@@H](C)CN(C1)C(=O)c1ccccc1[N-]S(=O)(=O)CC(C)C C[C@@H]1C[C@@H](C)CN(C1)C(=O)c1ccccc1[N-]S(=O)(=O)CC(C)C CC(C)C[S](=O)(=O)[N-]c1ccccc1C(=O)N2C[C@H](C)C[C@@H](C)C2 InChIKey=BACGKXOPMSHGJR-HUUCEWRRSA-M InChI=1S/C18H28N2O3S/c1-13(2)12-24(22,23)19-17-8-6-5-7-16(17)18(21)20-10-14(3)9-15(4)11-20/h5-8,13-15H,9-12H2,1-4H3,(H,19,21)/p-1/t14-,15-/m1/s1 InChI=1/C18H28N2O3S/c1-13(2)12-24(22,23)19-17-8-6-5-7-16(17)18(21)20-10-14(3)9-15(4)11-20/h5-8,13-15H,9-12H2,1-4H3,(H,19,21)/p-1/t14-,15-/m1/s1/fC18H27N2O3S/q-1 C[C@@H]1C[C@H](CN(C1)C(=O)c2ccccc2[N-]S(=O)(=O)CC(C)C)C C01[X(C18H27N2O3S1)] 147 C01 418 C[C@@H]1C[C@@H](C)CN(C1)C(=O)c1ccccc1[N-]S(=O)(=O)CC(C)C CC(C[S]([N][C]1[CH][CH][CH][CH][C]1C(=O)N1C[C@H](C)C[C@H](C1)C)([O])[O])C CC(C)C[S]([O])([O])[N][C]1[CH][CH][CH][CH][C]1C(=O)N2C[C@H](C)C[C@@H](C)C2 InChIKey=BAXFMMMHCPAWCW-HUUCEWRRSA-N InChI=1S/C18H27N2O3S/c1-13(2)12-24(22,23)19-17-8-6-5-7-16(17)18(21)20-10-14(3)9-15(4)11-20/h5-8,13-15H,9-12H2,1-4H3/t14-,15-/m1/s1 InChI=1/C18H27N2O3S/c1-13(2)12-24(22,23)19-17-8-6-5-7-16(17)18(21)20-10-14(3)9-15(4)11-20/h5-8,13-15H,9-12H2,1-4H3/t14-,15-/m1/s1 2470.7743325546 -1428.3356192 1-A 8596.8243 95 323 418 |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| -92.03069 -20.39306 -20.37853 -20.37769 -15.46146 -15.37421 -11.22208 -11.15041 -11.14491 -11.14039 -11.13015 -11.12808 -11.12292 -11.12188 -11.12083 -11.11407 -11.11210 -11.11175 -11.11031 -11.10817 -11.10453 -11.09723 -11.09435 -11.08353 -9.00238 -6.68858 -6.68811 -6.68755 -1.29285 -1.26145 -1.16294 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351.17424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 |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|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| 21.1993 23.2414 39.1771 45.5278 54.1835 57.7234 68.9079 85.9959 112.2387 136.0325 145.1409 162.8335 189.0895 210.4956 240.3780 243.4711 250.3503 255.8946 270.0564 277.7819 315.2454 316.7725 329.5720 347.5715 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1975.83 2025.69 2029.69 2041.86 2052.64 2078.29 2093.28 2101.00 2145.06 2166.48 2168.37 2188.44 2189.59 2216.34 2237.27 2243.10 2249.20 2260.88 2262.09 2285.13 2313.65 2328.19 2351.54 2356.78 2359.80 2359.84 2363.04 2367.27 2371.74 2372.92 2380.78 2384.64 2389.12 2392.81 2511.49 2582.23 2707.84 4487.51 4515.84 4532.95 4562.44 4574.32 4576.14 4585.77 4593.14 4605.57 4633.80 4647.31 4648.25 4663.69 4672.00 4680.48 4688.78 4719.25 4732.12 4750.40 4769.13 4786.16 4786.67 4817.89 4820.06 4846.78 4863.58 4933.39 0.465310 0.488464 0.489408 0.410888 -1427.870309 -1427.847155 -1427.846211 -1427.924731 2.633574D-04 MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE C[C@@H]1C[C@H](CN(C1)C(=O)c2ccccc2[N-]S(=O)(=O)CC(C)C)C C66580481 RHF 6-31G(d) (6D,10F) C1 351.174240 |X|Y|Z| 57.126934 65.671513 31.945806 49.303445 13 6 7 12 1 |36.858105| |12.468561|36.858105| |8.966401|17.610791|0.500000| |7.507920|12.424247|0.246146|36.858105| |4.870478|7.456166|0.187133|12.397214|36.858105| |4.085273|5.493307|0.138001|8.898400|17.473655|0.500000| |4.410445|6.515545|0.159611|7.604284|12.426516|0.248620|36.858105| |5.003827|7.730196|0.194824|6.635479|7.728378|0.156911|13.139633|53.358707| |7.569195|12.446306|0.250520|7.584346|6.496219|0.137028|7.815282|17.866707|36.858105| |3.876367|5.239663|0.145848|4.553918|5.320533|0.119080|7.837362|19.021340|7.611437|36.858105| |3.179480|4.123744|0.115516|3.901897|4.842693|0.114689|7.035097|11.578885|5.305295|15.746019|73.516695| |3.706681|4.577395|0.130792|3.720926|3.936747|0.091402|4.999296|10.477947|6.472565|12.648823|14.385107|36.858105| |3.111137|3.609824|0.099563|3.074252|3.228410|0.078290|4.084933|7.502348|4.906961|7.793962|11.568080|13.727465|36.858105| |2.795058|3.076920|0.085696|2.615182|2.667151|0.065781|3.187772|5.529886|3.923757|5.085362|7.958241|7.875798|13.790484|36.858105| |2.869696|3.090901|0.088543|2.562813|2.557127|0.062670|2.930839|5.086364|3.774741|4.471740|6.859028|6.905596|8.034955|13.726402|36.858105| |3.293624|3.609694|0.107682|2.886565|2.855142|0.068529|3.202472|5.734816|4.325303|4.986387|7.309523|7.943132|6.916679|7.889599|13.822182|36.858105| |3.856019|4.582613|0.140597|3.554784|3.590279|0.083273|4.121907|8.034463|5.766616|7.404112|9.772225|13.490672|7.815524|6.699048|7.824117|13.490323|36.858105| |4.298687|5.341910|0.184163|4.035821|4.048095|0.091474|4.323367|8.163696|5.926624|6.621008|9.032251|8.014937|5.207266|4.524889|5.117513|7.673711|13.909329|53.358707| |4.099985|4.573339|0.160873|3.522763|3.363420|0.078560|3.353523|5.716151|4.477539|4.300057|6.391235|4.943395|3.791774|3.596098|4.270829|6.176571|7.352607|16.489560|388.023441| |5.041030|5.038765|0.173583|3.695729|3.284810|0.077289|3.195935|5.354015|4.620772|3.759651|5.547820|4.219557|3.388651|3.263271|3.826515|5.151753|5.691910|10.237622|92.919686|73.516695| |3.174710|3.406527|0.111564|2.780283|2.709721|0.065319|2.748265|4.530963|3.445343|3.558117|5.545975|4.228316|3.493675|3.516846|4.387928|6.251549|6.097821|10.135250|92.991509|13.870740|73.516695| |3.739969|4.317494|0.158254|3.619442|3.566611|0.083844|3.322989|5.241204|3.882055|3.818553|6.007221|3.894294|3.070618|2.835827|3.154753|4.068603|4.888367|10.078585|75.766459|13.023702|12.940705|36.858105| |3.311426|3.544374|0.122524|3.085907|2.957100|0.072087|2.703802|4.092797|3.113232|2.935135|4.728820|2.998945|2.493534|2.367744|2.636438|3.257182|3.620949|6.503157|48.343309|10.904086|10.412894|12.404796|36.858105| |2.682379|2.822930|0.092910|2.496508|2.436270|0.060551|2.298162|3.469476|2.601777|2.570689|4.226187|2.696168|2.310458|2.251601|2.542547|3.092476|3.256370|5.470377|39.529346|8.622383|10.628063|7.448182|12.434371|36.858105| |3.056350|3.299751|0.111480|3.064030|2.980016|0.074201|2.623923|3.791146|2.828776|2.669610|4.408065|2.614316|2.205578|2.068571|2.236395|2.664326|2.988225|5.160526|32.877623|7.747265|7.180898|7.613268|12.423027|7.569991|36.858105| |4.149147|5.969465|0.182289|7.444805|12.435863|0.247782|7.536701|8.424467|5.121884|5.001797|8.434665|3.821174|3.070315|2.574227|2.525150|2.885562|3.658579|5.979690|26.365957|6.129458|5.274541|4.321645|3.481149|2.805846|3.624062|36.858105| |17.491350|8.754274|0.173896|6.718227|4.501753|0.109534|4.242946|6.316348|6.875201|3.612999|5.353218|3.440608|3.002733|2.706803|2.719381|3.010994|3.439347|4.952333|24.213825|7.165781|4.899421|3.101379|2.785152|2.329902|2.607160|3.666476|0.500000| |17.573133|8.815099|0.218116|5.479807|4.045833|0.095096|3.858339|6.274714|6.860671|3.793572|5.479433|3.868589|3.249830|2.996570|3.171831|3.710729|4.231379|6.360061|33.109175|11.132441|6.356199|3.936399|3.497721|2.859297|3.090033|3.645887|0.299647|0.500000| |17.525720|8.788352|0.211818|6.903608|4.513080|0.108811|3.848800|5.612726|5.493441|3.308532|4.995751|3.146209|2.676429|2.437896|2.520552|2.884050|3.312672|5.136839|26.964563|8.331234|5.305988|3.676088|3.408720|2.722093|3.242854|4.013972|0.301337|0.302031|0.500000| |6.985392|8.863868|0.174072|17.456785|8.860953|0.222622|6.830921|7.870548|6.795985|4.091484|6.340995|3.407070|2.930339|2.511661|2.426845|2.662440|3.185181|4.692305|21.596838|5.733536|4.395606|3.030015|2.650702|2.204421|2.624142|5.482685|0.204770|0.141279|0.175537|0.500000| |6.825849|8.804864|0.213779|17.499284|8.788838|0.209604|5.512606|6.724496|5.508074|3.728987|5.862993|3.173645|2.662475|2.322443|2.312906|2.611877|3.137606|4.941258|23.854184|6.354736|4.749052|3.612510|3.202353|2.552931|3.296117|6.940614|0.164883|0.140900|0.205851|0.303183|0.500000| |4.257308|5.751994|0.133243|6.857797|8.850345|0.222074|17.442048|12.471208|7.048351|6.205638|10.126596|4.392476|3.842592|3.049549|2.760660|2.929164|3.612584|4.960545|20.840114|5.107381|4.364907|2.847055|2.389789|2.061019|2.321742|5.509782|0.120922|0.102548|0.102641|0.202217|0.140001|0.500000| |3.562338|4.884418|0.128497|5.516243|8.783515|0.209898|17.692230|12.582242|5.693653|7.708910|15.162028|4.793949|4.024650|3.122539|2.833473|3.054442|3.886354|5.471693|22.195486|5.131821|4.673720|3.150486|2.567172|2.221578|2.512548|7.044302|0.095158|0.089461|0.088881|0.139869|0.123178|0.301999|0.500000| |6.915417|8.870047|0.219860|5.531157|4.882380|0.108331|5.674960|12.465992|17.728446|7.274824|8.863460|7.744256|5.648626|4.623672|4.614211|5.501861|7.496018|9.727993|37.272388|9.752148|7.077334|4.102950|3.258309|2.756975|2.848493|4.278137|0.170195|0.205384|0.140911|0.139732|0.123733|0.144080|0.128027|0.500000| |6.996948|8.847804|0.175340|6.808086|5.711595|0.130514|7.041134|12.479719|17.414990|6.103121|8.251161|5.343862|4.541678|3.708441|3.465161|3.753598|4.620604|6.119176|25.749371|6.783634|5.213710|3.184973|2.665767|2.277677|2.462068|4.293947|0.209608|0.171422|0.142202|0.199868|0.139357|0.210837|0.144583|0.302073|0.500000| |2.899000|3.373341|0.090951|2.998092|3.222078|0.079649|4.218470|7.291705|4.558473|7.405561|12.369412|8.981802|17.701175|8.927743|5.679488|4.973790|5.606189|5.767878|22.772277|5.184697|5.242890|2.725362|2.250063|2.083796|2.035690|2.998572|0.079333|0.082013|0.069790|0.080881|0.071766|0.113670|0.118653|0.135514|0.122914|0.500000| |2.478195|2.679071|0.073775|2.335488|2.383250|0.059861|2.828395|4.688086|3.335584|4.152782|6.828212|5.612144|8.887969|17.704209|8.848232|5.616329|4.860112|4.905655|21.321624|4.940363|5.291315|2.445858|2.091392|2.008925|1.852640|2.286206|0.067766|0.073145|0.060718|0.063233|0.058064|0.076778|0.077676|0.105386|0.090470|0.214016|0.500000| |2.570465|2.692379|0.076970|2.267048|2.243634|0.055741|2.518920|4.214425|3.170704|3.568794|5.650844|4.965543|5.680212|8.905027|17.672230|8.997935|5.605026|5.643956|26.644846|6.137692|7.177360|2.829900|2.444421|2.410666|2.078132|2.222347|0.068177|0.079198|0.063689|0.060109|0.057656|0.066667|0.067842|0.105002|0.082498|0.124353|0.213116|0.500000| |3.157022|3.351647|0.101899|2.692291|2.623616|0.063464|2.838519|4.895811|3.776010|4.048066|6.119435|5.645487|4.981081|5.643269|8.983838|17.791186|8.874073|9.433005|49.067959|10.201991|14.475313|4.287958|3.530730|3.450260|2.798222|2.695639|0.079316|0.100486|0.078464|0.068762|0.069164|0.072293|0.075132|0.130048|0.091643|0.107988|0.124070|0.218660|0.500000| |3.201103|3.750637|0.131017|3.277497|3.394556|0.080817|3.237717|5.039425|3.536391|3.846519|6.276116|3.895116|3.093559|2.846320|3.136611|3.987255|4.782431|9.374687|57.836165|9.692427|12.115715|17.583378|8.731764|6.970663|6.575917|4.217275|0.075993|0.092129|0.086610|0.077195|0.089807|0.076591|0.088107|0.102797|0.081655|0.076641|0.068358|0.078075|0.115079|0.500000| |4.329706|5.313996|0.210946|4.465335|4.384940|0.100096|3.890429|6.052829|4.474999|4.178234|6.491726|4.010302|3.110257|2.791913|3.013172|3.799694|4.769304|9.862106|58.376999|11.940725|9.715952|17.621134|8.813034|5.480084|7.300478|5.570951|0.097334|0.121544|0.119037|0.099511|0.124979|0.090476|0.100420|0.125747|0.099576|0.077815|0.067015|0.074294|0.106616|0.302472|0.500000| |3.648446|3.715041|0.127459|3.155352|2.903671|0.070840|2.647593|4.030458|3.190422|2.831651|4.492299|2.923866|2.449796|2.346001|2.627560|3.237690|3.537838|6.210250|47.512501|12.939161|9.927668|8.944204|17.557789|8.899064|8.918706|3.286773|0.084050|0.109709|0.106220|0.075870|0.091673|0.065908|0.068623|0.093672|0.076409|0.061309|0.057683|0.068099|0.098393|0.174240|0.207400|0.500000| |2.454251|2.638334|0.086103|2.381926|2.386678|0.059674|2.264859|3.384537|2.470419|2.549232|4.274443|2.646364|2.277926|2.208782|2.466056|2.962194|3.141058|5.212084|34.794827|7.233388|9.506031|6.729333|8.781424|17.502748|6.884739|2.795163|0.059893|0.071544|0.068700|0.058492|0.067323|0.056165|0.061801|0.071997|0.060224|0.057427|0.054934|0.064819|0.090216|0.205249|0.141557|0.173509|0.500000| 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|3.437280|3.745856|0.128079|3.552197|3.394364|0.084197|2.874210|4.082427|3.073291|2.787674|4.572391|2.664100|2.233427|2.067257|2.205842|2.613442|2.987365|5.173643|31.455819|7.734133|6.530538|6.926000|8.740830|5.487440|17.537060|4.185455|0.080373|0.093981|0.103870|0.082889|0.109742|0.070353|0.075390|0.084061|0.074071|0.057659|0.051426|0.056532|0.074895|0.160563|0.219094|0.214197|0.139878|0.141736|0.122583|0.500000| |2.753470|2.874257|0.093883|2.698073|2.595914|0.065867|2.302563|3.297740|2.484421|2.324952|3.863889|2.296084|1.977126|1.877542|2.030702|2.380032|2.601121|4.326782|27.422974|6.736003|6.278629|5.505810|8.764622|6.966396|17.521713|3.054960|0.066280|0.077641|0.082118|0.065588|0.081113|0.057579|0.061334|0.069653|0.061239|0.050952|0.047176|0.053099|0.069928|0.136746|0.145266|0.211838|0.172441|0.210329|0.141590|0.301267|0.500000| 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