Version2.4 2021-04-30T04:45:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)[C@H](C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1)[NH3+] C37802067 RHF 6-31G(d) (6D,7F) CC(C)[C@H](C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1)[NH3+] C01[X(C12H25N2O4S1)] 126 C1 339 COCCN(C(=O)[C@@H](C(C)C)[NH3+])[C@@H]1CCS(=O)(=O)C1 COCCN(C(=O)[C@@H](C(C)C)[NH3+])[C@@H]1CCS(=O)(=O)C1 COCCN([C@@H]1CC[S](=O)(=O)C1)C(=O)[C@H]([NH3+])C(C)C InChIKey=QDYUOOJLCYASJB-GHMZBOCLSA-O InChI=1S/C12H24N2O4S/c1-9(2)11(13)12(15)14(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8,13H2,1-3H3/p+1/t10-,11-/m1/s1 InChI=1/C12H24N2O4S/c1-9(2)11(13)12(15)14(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8,13H2,1-3H3/p+1/t10-,11-/m1/s1/fC12H25N2O4S/h13H/q+1 CC(C)[C@H](C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1)[NH3+] C01[X(C12H25N2O4S1)] 126 C01 339 COCCN(C(=O)[C@@H](C(C)C)[NH3+])[C@@H]1CCS(=O)(=O)C1 COCC[N]([C](=O)[C@@H](C(C)C)[NH3])[C@@H]1CC[S@@](=O)([O])C1 COCCN([C@@H]1CC[S]([O])(=O)C1)C(=O)[C@H]([NH3])C(C)C InChIKey=VRBQLQVMZQBLPK-GHMZBOCLSA-N InChI=1S/C12H25N2O4S/c1-9(2)11(13)12(15)14(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8H2,1-3,13H3/t10-,11-/m1/s1 InChI=1/C12H25N2O4S/c1-9(2)11(13)12(15)14(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8H2,1-3,13H3/t10-,11-/m1/s1 1859.5617126331 -1274.5364583 1-A 6105.3024 79 260 339 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.27929 -20.69253 -20.67276 -20.64841 -20.64662 -15.87033 -15.75123 -11.51971 -11.47797 -11.42784 -11.40609 -11.39239 -11.38705 -11.38269 -11.37121 -11.36721 -11.36702 -11.36536 -11.35571 -9.25737 -6.94321 -6.94232 -6.94205 -1.57070 -1.56001 -1.49590 -1.49219 -1.44287 -1.41103 -1.25971 -1.25619 -1.16872 -1.13948 -1.12659 -1.08986 -1.08468 -1.04055 -0.98714 -0.97219 -0.97027 -0.97013 -0.92471 -0.90961 -0.88647 -0.85973 -0.84671 -0.81441 -0.80936 -0.78839 -0.78257 -0.77166 -0.76567 -0.76135 -0.75138 -0.74298 -0.74109 -0.72979 -0.72224 -0.71651 -0.69980 -0.68850 -0.68211 -0.67351 -0.65938 -0.65580 -0.65092 -0.64306 -0.63723 -0.63522 -0.63228 -0.62556 -0.59035 -0.58937 -0.58579 -0.58143 -0.56235 -0.54161 -0.52876 -0.50918 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.00176 0.02748 0.06440 0.07633 0.09896 0.10155 0.11575 0.12641 0.12716 0.13432 0.13826 0.15396 0.15692 0.16458 0.16725 0.17169 0.17410 0.18185 0.18420 0.19178 0.19900 0.20098 0.20868 0.21320 0.22385 0.22421 0.23311 0.23757 0.24467 0.24926 0.25188 0.25308 0.26480 0.26982 0.27339 0.28768 0.29624 0.31235 0.32264 0.33393 0.33816 0.35550 0.37729 0.40673 0.44641 0.48043 0.48629 0.53305 0.54197 0.55821 0.56212 0.57081 0.57876 0.59468 0.60706 0.61966 0.62526 0.64833 0.66045 0.66529 0.67085 0.68053 0.68959 0.69503 0.70714 0.71644 0.72614 0.74246 0.75171 0.75550 0.77658 0.79058 0.79393 0.80352 0.81341 0.82808 0.83593 0.84220 0.85956 0.88145 0.89734 0.90280 0.91819 0.92253 0.92740 0.93920 0.94445 0.95967 0.97423 0.97605 0.98585 0.99587 1.00250 1.00673 1.01017 1.01399 1.02109 1.02789 1.03294 1.03800 1.04213 1.04732 1.04801 1.06234 1.06456 1.06708 1.07201 1.08823 1.09346 1.10137 1.11047 1.11478 1.12312 1.13316 1.13950 1.14116 1.15721 1.16357 1.17733 1.18320 1.19647 1.19865 1.21813 1.23937 1.25273 1.28620 1.30570 1.32299 1.34635 1.35697 1.36684 1.37431 1.40317 1.41327 1.43586 1.43993 1.45938 1.47208 1.48222 1.49747 1.52984 1.53764 1.56771 1.59354 1.59880 1.63653 1.64578 1.66175 1.68808 1.71012 1.73725 1.74023 1.76861 1.78384 1.79641 1.80658 1.81796 1.86428 1.87396 1.89875 1.92559 1.92988 1.95667 1.96109 1.96729 1.98387 2.00137 2.01235 2.02287 2.02661 2.03976 2.04519 2.05615 2.08031 2.10022 2.10514 2.11036 2.12081 2.14338 2.15594 2.17705 2.18077 2.18508 2.18917 2.21142 2.22091 2.23774 2.26103 2.26750 2.28347 2.28880 2.29983 2.31281 2.31920 2.33415 2.33739 2.35678 2.36472 2.38254 2.38670 2.39208 2.40089 2.43264 2.46079 2.47271 2.48577 2.49383 2.50312 2.52188 2.52955 2.53685 2.55109 2.55968 2.57874 2.62211 2.64381 2.65361 2.65781 2.68206 2.71702 2.73336 2.76070 2.77082 2.79650 2.80056 2.82436 2.87242 2.90522 2.92661 2.94845 2.95020 2.97944 3.01190 3.04529 3.05565 3.08512 3.14508 3.21900 3.23539 3.27722 3.46321 4.04745 4.17088 4.27819 4.30038 4.36796 4.44435 4.47512 4.51556 4.53262 4.55751 4.59115 4.60641 4.61487 4.69874 4.78543 4.80903 4.85335 4.95673 5.00846 13.90327 -10.6949 -4.3260 -2.2008 11.7448 |XX|YY|ZZ|XY|XZ|YZ| -123.0538 -80.4645 -103.8084 29.3363 5.3815 13.4511 |XX|YY|ZZ|XY|XZ|YZ| 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0.01247 0.00938 0.37075 0.25991 0.19549 47.09 58.84 71.97 85.54 102.22 107.04 130.59 147.95 149.39 202.08 261.76 292.02 299.40 325.54 345.70 352.99 404.25 423.06 435.77 484.68 493.81 516.18 540.00 578.72 600.61 624.52 638.65 674.13 682.68 742.81 759.45 813.12 894.32 904.96 1097.79 1138.05 1146.17 1203.40 1240.41 1290.75 1315.20 1339.62 1381.24 1420.54 1452.45 1462.35 1477.22 1501.18 1513.47 1528.12 1578.43 1600.55 1609.53 1640.79 1695.06 1722.76 1736.16 1750.46 1771.13 1790.35 1831.51 1864.17 1867.02 1883.91 1890.83 1916.19 1965.38 1975.29 1984.34 2015.68 2036.51 2057.34 2093.72 2107.26 2125.63 2140.50 2147.95 2189.68 2202.90 2217.17 2257.90 2263.68 2277.86 2287.09 2311.21 2314.40 2337.75 2346.40 2354.15 2356.00 2362.83 2366.05 2376.08 2381.73 2384.29 2395.22 2401.16 2421.89 2589.16 2642.73 2717.56 4595.40 4602.91 4609.21 4624.55 4635.11 4685.90 4687.31 4692.92 4698.63 4719.74 4725.91 4736.83 4743.67 4754.88 4765.48 4782.03 4783.24 4791.99 4799.08 4810.83 4823.75 4849.95 5156.93 5334.14 5415.09 0.416560 0.436877 0.437822 0.366506 -1274.119898 -1274.099581 -1274.098637 -1274.169953 2.391950D-04 MUNgauss RevisionA2.1 retrievium 30-Apr-2021 DUDE CC(C)[C@H](C(=O)N(CCOC)[C@@H]1CCS(=O)(=O)C1)[NH3+] C37802067 RHF 6-31G(d) (6D,10F) C1 293.153504 |X|Y|Z| 55.881374 46.222532 29.084635 42.195047 5 6 16 4 1 |36.858105| |12.404013|36.858105| |7.589297|12.419532|36.858105| |7.467915|12.291568|7.452291|36.858105| |6.939110|8.707632|6.533285|17.674558|0.500000| |4.840687|7.396815|6.235570|12.311620|0.237403|36.858105| |4.248668|6.079281|5.007432|8.190899|0.165064|15.732062|73.516695| |3.972299|5.532127|5.640446|7.547493|0.190468|14.274378|15.100301|53.358707| |3.108331|4.067518|4.213061|4.950859|0.125540|7.993425|12.696483|17.586864|36.858105| |2.950534|3.864051|4.200580|4.205389|0.103686|6.124111|10.896627|10.350081|12.531468|36.858105| |3.004730|3.901194|4.681798|3.985118|0.101052|5.243397|8.561242|9.056666|8.027124|13.676755|73.516695| |2.680111|3.346539|4.008128|3.246205|0.082488|3.966258|6.840897|6.159720|5.198426|8.117973|24.148569|36.858105| |3.880259|4.975771|5.450140|6.410684|0.196612|7.734576|9.457264|17.748865|7.496223|5.324487|9.724595|3.944138|36.858105| |4.733058|6.028637|6.600420|7.783871|0.272244|7.479424|9.014679|12.596158|5.588515|4.424264|8.251115|3.556509|17.722794|0.500000| |3.289918|4.031649|4.892690|4.479007|0.132054|5.142373|7.151098|10.160742|6.134004|5.126917|10.895571|4.442546|12.351553|0.250712|36.858105| |2.941164|3.347511|3.900087|3.682066|0.114277|3.876975|5.616359|6.758564|4.266457|3.647433|7.354240|3.342383|7.663745|0.193189|12.301755|36.858105| |2.963586|3.280090|3.496501|3.870713|0.127635|3.933886|5.679266|6.558640|4.011967|3.229058|5.983229|2.747285|7.411984|0.196423|7.075111|10.596845|388.023441| |2.438350|2.645321|2.775439|3.062098|0.097260|3.159292|4.787680|5.114219|3.396764|2.794319|5.098483|2.411692|5.014551|0.129567|5.055632|7.095032|94.833907|73.516695| |3.403110|3.593746|3.749308|4.196853|0.147724|3.872545|5.559898|5.946587|3.479412|2.893221|5.363213|2.519637|6.316451|0.204519|5.574854|7.248619|94.007695|13.565069|73.516695| |3.220707|3.800625|3.879100|4.941598|0.159177|5.584994|7.680811|10.340566|5.912158|4.170009|7.220751|3.136721|12.415937|0.250345|7.770646|7.211108|75.934880|12.680467|13.151878|36.858105| |6.318847|7.672620|4.938524|12.600466|0.253737|7.981151|13.449877|7.212551|4.065165|3.520794|5.705999|2.727869|4.499196|0.138938|3.378540|2.922678|22.571608|4.715280|6.090411|3.968827|53.358707| |5.363090|6.832892|4.627313|9.268637|0.182701|8.015705|16.871804|7.026322|4.204080|3.753136|5.890845|2.844532|4.115131|0.120992|3.186452|2.709584|20.372617|4.334313|5.323519|3.602413|25.506655|0.500000| |4.966789|5.647610|4.105126|9.018973|0.227655|6.998194|11.799258|6.905284|3.992084|3.330265|5.329678|2.538279|4.428241|0.133095|3.281074|2.901921|23.363675|4.946334|6.268651|4.198174|25.669757|0.325110|0.500000| |7.347483|7.334858|4.652465|9.015105|0.211022|5.789351|9.876457|5.785148|3.377017|3.026679|5.039217|2.473242|3.824273|0.120504|3.007832|2.676131|20.590292|4.349592|5.699671|3.427435|25.725224|0.318552|0.324594|0.500000| |17.597144|8.844366|7.085805|5.467314|0.141232|4.034539|6.512564|4.688815|2.802907|2.752064|5.080753|2.627384|3.372067|0.110813|3.007684|2.707491|18.839991|3.938937|5.326879|2.811534|6.511756|0.120990|0.108893|0.149985|0.500000| |17.519810|8.603319|5.465948|6.633444|0.169710|4.431163|7.276411|4.859694|2.872824|2.710347|4.777580|2.416994|3.416425|0.111777|2.876627|2.605852|19.175826|4.032301|5.465078|2.961074|9.414862|0.161539|0.149883|0.261983|0.305613|0.500000| |17.553443|8.744267|6.798247|6.786980|0.206172|4.472796|6.747416|5.273673|3.002741|2.788125|5.110238|2.542942|4.042173|0.142723|3.434134|3.182257|23.253413|4.715572|7.006196|3.418347|7.560429|0.126853|0.130570|0.173886|0.302306|0.300808|0.500000| |8.837933|17.522271|8.930175|8.944663|0.174230|6.917109|11.758627|6.831220|3.967365|3.951980|6.889661|3.422909|4.227247|0.131721|3.536058|2.923907|20.224670|4.197763|5.373633|3.329325|9.922614|0.210125|0.147100|0.193576|0.211457|0.210337|0.172690|0.500000| |6.914420|8.749778|17.553662|6.664886|0.188633|5.465298|7.607853|7.313072|3.968561|3.796829|7.651249|3.653000|5.951046|0.219108|5.509718|4.579467|28.674039|5.512248|7.989769|4.221258|6.084043|0.112011|0.107887|0.118378|0.176005|0.139350|0.202868|0.173597|0.500000| |5.482196|8.688100|17.597542|6.766652|0.160512|7.008043|9.954540|9.281597|5.147079|5.400580|11.290632|5.157233|6.095107|0.185582|5.663546|4.140728|25.332531|5.049679|6.424549|4.106181|6.242009|0.124813|0.108615|0.114899|0.143154|0.121451|0.139044|0.212041|0.299981|0.500000| |7.010407|8.884461|17.593969|5.470828|0.136186|4.741890|7.356117|5.911329|3.517191|3.663072|7.343707|3.799266|4.204403|0.134857|4.013154|3.344964|21.173678|4.335075|5.670071|3.193021|5.617461|0.110343|0.096468|0.112644|0.216421|0.143144|0.168949|0.216725|0.303048|0.302979|0.500000| |2.782613|3.486936|3.702841|4.156781|0.111594|5.867491|9.175630|12.507692|17.667290|8.915976|12.795750|4.844140|7.480518|0.147732|6.879218|4.822479|31.626816|6.845305|6.449804|6.569518|4.713554|0.096882|0.096498|0.082055|0.070313|0.071438|0.076423|0.092614|0.101117|0.122258|0.087362|0.500000| |2.932581|3.747875|3.656877|4.679479|0.117521|7.424115|13.705628|12.400506|17.626356|8.920049|10.261580|4.265577|5.831789|0.129960|4.676894|3.575773|25.418919|5.565345|5.619309|5.239614|5.673925|0.123260|0.117204|0.095025|0.073132|0.077381|0.078127|0.104025|0.095107|0.118336|0.086555|0.302956|0.500000| |2.530130|3.175365|3.393615|3.438450|0.086764|4.690338|8.658847|7.593838|8.976436|17.504296|16.516363|7.323615|4.308825|0.100731|4.293531|3.247806|20.678523|4.634116|4.586868|3.659648|4.104097|0.089452|0.080808|0.073160|0.066196|0.065577|0.066883|0.090654|0.087017|0.115284|0.084745|0.218698|0.216770|0.500000| |3.141712|4.203280|4.397998|4.449553|0.104867|6.506559|13.058592|9.224872|8.837808|17.562436|16.545656|7.179306|4.657227|0.114234|4.280936|3.182931|20.608731|4.461563|4.781466|3.682260|5.197833|0.117698|0.097796|0.090901|0.081698|0.080832|0.080222|0.125921|0.105442|0.156316|0.108024|0.174173|0.215498|0.301433|0.500000| |2.641273|3.222986|4.015334|3.052323|0.079162|3.553147|5.960851|5.508823|4.348401|5.860070|16.849338|17.636945|3.772434|0.096689|4.489422|3.461035|19.533539|4.282324|4.507623|3.005853|3.464630|0.072449|0.065777|0.065055|0.072924|0.065461|0.070459|0.089704|0.104401|0.140540|0.108405|0.116967|0.099960|0.147791|0.146624|0.500000| |2.345188|2.854589|3.283677|2.834593|0.072866|3.452650|6.090032|5.357179|4.765857|7.205590|16.447265|17.544838|3.469446|0.086048|3.886985|3.044724|18.107906|4.076907|4.102601|2.897623|3.339246|0.071296|0.064435|0.061950|0.063735|0.059718|0.062214|0.081255|0.084780|0.111871|0.086818|0.128532|0.113011|0.217881|0.172442|0.299908|0.500000| |2.787634|3.505393|4.124953|3.295251|0.081756|3.977014|7.133516|5.771439|4.700537|7.227558|16.434590|17.532406|3.589619|0.092680|3.814596|2.948828|17.833283|3.913403|4.188971|2.871756|3.829157|0.082992|0.071624|0.071238|0.076778|0.070150|0.071904|0.103397|0.100306|0.146500|0.111698|0.116106|0.112163|0.178226|0.213475|0.299609|0.299428|0.500000| |2.863514|3.493066|4.106713|3.873031|0.110139|4.691344|6.886130|9.360884|6.885795|5.833789|12.534580|4.941826|8.767288|0.175617|17.653486|8.804971|41.178927|8.312520|7.913932|6.745932|4.169370|0.082350|0.083412|0.075538|0.073605|0.071026|0.081335|0.088585|0.121184|0.135088|0.096991|0.244611|0.141235|0.140395|0.126547|0.135527|0.124210|0.112553|0.500000| |3.508259|4.352292|5.833080|4.459923|0.127359|4.949771|6.994844|8.948083|5.424513|5.106050|12.031457|5.034942|8.745528|0.220467|17.651522|8.706334|38.207535|7.206979|8.497330|5.600773|4.512782|0.087572|0.086888|0.083252|0.091092|0.083215|0.100679|0.105812|0.185212|0.195604|0.133492|0.155731|0.116317|0.116555|0.122031|0.148769|0.116338|0.119706|0.305245|0.500000| |2.526539|2.842742|3.262518|3.092499|0.093600|3.316320|4.984214|5.691185|3.887186|3.404993|6.848785|3.203924|5.734577|0.140949|8.652708|17.637173|57.181939|12.565170|9.837779|5.847414|3.466068|0.066610|0.070709|0.065103|0.065504|0.063165|0.074915|0.070772|0.102646|0.097092|0.080046|0.126333|0.091961|0.087164|0.081719|0.092691|0.083363|0.077536|0.226525|0.186317|0.500000| |3.042135|3.358822|4.013963|3.536263|0.110599|3.536819|5.171830|5.805522|3.616773|3.230060|6.604500|3.122523|6.130248|0.175977|8.621866|17.623272|57.713919|10.339511|12.880829|5.515667|3.822637|0.071842|0.076474|0.072915|0.078825|0.073902|0.093269|0.080553|0.136875|0.114079|0.097465|0.108499|0.085803|0.079894|0.080562|0.091985|0.078269|0.077823|0.176675|0.221085|0.300511|0.500000| |3.321843|3.831374|3.671806|5.254128|0.175940|5.611806|7.855495|9.043120|5.151205|3.712773|6.227578|2.786889|8.599669|0.213829|5.549106|5.307660|57.360709|10.872914|12.479795|17.610897|6.055747|0.109120|0.137930|0.105751|0.079046|0.086927|0.098328|0.093250|0.109298|0.104520|0.084483|0.148020|0.137369|0.091429|0.094826|0.073745|0.071876|0.072655|0.137106|0.123420|0.124381|0.123928|0.500000| |2.780359|3.271100|3.356575|4.103578|0.124180|4.898315|7.187229|9.165419|6.308487|4.329862|7.291843|3.170431|8.683183|0.174069|6.898102|6.323878|57.045015|12.181687|9.723968|17.597820|4.712768|0.090436|0.102030|0.083407|0.068735|0.071950|0.080341|0.082422|0.098590|0.101053|0.078769|0.219362|0.158414|0.109613|0.102967|0.083335|0.083496|0.079485|0.195212|0.139210|0.160212|0.132299|0.298920|0.500000| 1273.020170 -6696.813891 2432.293710 -142.598301 -3134.098311 1859.561846 -1274.536464 2.001191 400FFFFFFFFFFFD9 42B007EF17132000 4239CF977DB4873F 4086B00000000000 400FFFFFFFFFFFFF 40D22E8000000000