Version2.0 2020-07-31T11:17:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 24-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1C(=O)NCC(=O)N3CC[NH+](CC3)[C@@H]4CCS(=O)(=O)C4)OCO2 C08072304 RHF 6-31G(d) (6D,7F) c1cc2c(cc1C(=O)NCC(=O)N3CC[NH+](CC3)[C@@H]4CCS(=O)(=O)C4)OCO2 C01[X(C18H24N3O6S1)] 150 C1 472 O=C(N1CC[NH+](CC1)[C@@H]1CCS(=O)(=O)C1)CNC(=O)c1ccc2c(c1)OCO2 O=C(N1CC[NH+](CC1)[C@@H]1CCS(=O)(=O)C1)CNC(=O)c1ccc2c(c1)OCO2 O=C(CNC(=O)c1ccc2OCOc2c1)N3CC[NH+](CC3)[C@@H]4CC[S](=O)(=O)C4 InChIKey=LBRJYKREZBPXPV-CQSZACIVSA-O InChI=1S/C18H23N3O6S/c22-17(10-19-18(23)13-1-2-15-16(9-13)27-12-26-15)21-6-4-20(5-7-21)14-3-8-28(24,25)11-14/h1-2,9,14H,3-8,10-12H2,(H,19,23)/p+1/t14-/m1/s1 InChI=1/C18H23N3O6S/c22-17(10-19-18(23)13-1-2-15-16(9-13)27-12-26-15)21-6-4-20(5-7-21)14-3-8-28(24,25)11-14/h1-2,9,14H,3-8,10-12H2,(H,19,23)/p+1/t14-/m1/s1/fC18H24N3O6S/h19-20H/q+1 c1cc2c(cc1C(=O)NCC(=O)N3CC[NH+](CC3)[C@@H]4CCS(=O)(=O)C4)OCO2 C01[X(C18H24N3O6S1)] 150 C01 472 O=C(N1CC[NH+](CC1)[C@@H]1CCS(=O)(=O)C1)CNC(=O)c1ccc2c(c1)OCO2 O=C(N1CC[N@H](CC1)[C@@H]1CC[S@](=O)([O])C1)CNC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 [O][S]1(=O)CC[C@H](C1)[NH]2CCN(CC2)C(=O)CNC(=O)[C]3[CH][CH][C]4OCO[C]4[CH]3 InChIKey=RBEHVYHIUQPASJ-CQSZACIVSA-N InChI=1S/C18H24N3O6S/c22-17(10-19-18(23)13-1-2-15-16(9-13)27-12-26-15)21-6-4-20(5-7-21)14-3-8-28(24,25)11-14/h1-2,9,14,20H,3-8,10-12H2,(H,19,23)/t14-/m1/s1 InChI=1/C18H24N3O6S/c22-17(10-19-18(23)13-1-2-15-16(9-13)27-12-26-15)21-6-4-20(5-7-21)14-3-8-28(24,25)11-14/h1-2,9,14,20H,3-8,10-12H2,(H,19,23)/t14-/m1/s1/f/h19H 2737.6689950669 -1705.3573311 1-A 25393.9767 108 364 472 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.32853 -20.70024 -20.69758 -20.66500 -20.66014 -20.65981 -20.59636 -15.86442 -15.73296 -15.66328 -11.49028 -11.48131 -11.45679 -11.45618 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1452.31 1473.16 1478.76 1501.67 1510.47 1523.38 1540.57 1569.79 1607.41 1617.03 1621.37 1629.82 1647.88 1674.13 1686.43 1698.88 1700.29 1747.85 1763.77 1775.88 1814.60 1824.34 1846.15 1868.23 1883.20 1897.45 1903.97 1925.20 1936.84 1946.81 1978.21 1991.33 2006.01 2014.88 2047.36 2051.94 2065.45 2070.75 2093.54 2129.14 2133.17 2140.81 2172.08 2177.32 2182.91 2213.67 2248.16 2261.33 2269.45 2281.73 2290.57 2308.15 2314.91 2325.01 2341.15 2356.21 2359.89 2365.90 2372.83 2376.48 2387.64 2401.93 2450.30 2466.49 2598.04 2618.80 2775.23 2833.17 4591.56 4602.78 4626.27 4672.46 4703.38 4712.87 4714.79 4724.48 4726.89 4732.29 4774.85 4785.58 4811.83 4815.80 4816.16 4829.22 4838.93 4840.32 4867.83 4877.38 4907.40 4937.01 5223.69 5613.30 0.463034 0.486868 0.487812 0.404623 -1704.894297 -1704.870463 -1704.869519 -1704.952708 2.790173D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1cc2c(cc1C(=O)NCC(=O)N3CC[NH+](CC3)[C@@H]4CCS(=O)(=O)C4)OCO2 C08072304 RHF 6-31G(d) (6D,10F) C1 410.138583 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|1.696396|1.521520|1.416704|1.437301|1.574625|1.733310|1.955042|3.433320|3.021348|2.581674|3.072534|5.188256|5.259603|4.915701|6.974549|10.128710|0.217294|4.698546|3.893264|8.642300|0.188784|17.647587|8.797417|41.254217|10.215552|7.386128|5.700656|2.341686|1.237893|2.297076|0.050221|0.041165|0.043710|0.061572|0.071582|0.070461|0.139387|0.119434|0.257969|0.156484|0.119921|0.117078|0.089811|0.108069|0.500000| |1.565751|1.416832|1.334408|1.361718|1.485935|1.611482|1.802873|3.193198|2.732523|2.300864|2.648496|4.482643|4.363607|3.764675|5.246218|7.774131|0.147835|4.097340|3.268282|8.790158|0.227955|17.621695|8.797386|39.158251|8.212927|7.512429|6.269310|2.238897|1.182317|2.177686|0.045748|0.038230|0.041536|0.055547|0.065405|0.062116|0.100807|0.095280|0.170740|0.138434|0.107610|0.110420|0.078999|0.087542|0.305220|0.500000| |1.467578|1.330358|1.251305|1.273816|1.387170|1.505079|1.683562|3.003946|2.533349|2.135000|2.401556|4.016254|3.938295|3.319523|3.989577|6.486464|0.152265|3.654251|3.112413|5.626838|0.123713|8.617662|17.625745|57.393148|12.268346|10.759035|5.401635|2.096709|1.111543|2.046247|0.043040|0.036019|0.038754|0.050942|0.059396|0.060000|0.098140|0.081753|0.122972|0.096459|0.104102|0.090302|0.075367|0.090790|0.225760|0.185552|0.500000| |1.398075|1.272724|1.207664|1.237068|1.346080|1.445054|1.612083|2.897834|2.396881|2.009426|2.222242|3.709254|3.595181|2.931002|3.629670|5.936998|0.125886|3.491005|2.851252|5.971450|0.138264|8.643405|17.620224|57.676573|9.706355|12.187194|6.429346|2.049149|1.083418|1.981774|0.040600|0.034328|0.037855|0.048067|0.057067|0.055815|0.082434|0.073264|0.108645|0.093450|0.100657|0.090661|0.070835|0.079919|0.178069|0.225637|0.300534|0.500000| |1.558685|1.404237|1.342747|1.397719|1.543034|1.647548|1.873870|3.432506|2.767583|2.375470|2.569473|4.146461|4.226568|3.220995|4.131945|7.488506|0.139371|4.869179|3.524371|8.883500|0.219884|6.859410|6.831979|57.383902|9.736286|11.788981|17.582381|2.312809|1.205595|2.187746|0.044798|0.037366|0.044005|0.054558|0.070175|0.065313|0.085397|0.078714|0.110800|0.113969|0.146986|0.134942|0.089576|0.093077|0.139023|0.177390|0.137580|0.191253|0.500000| |1.739524|1.546312|1.476933|1.550759|1.737120|1.864930|2.171913|4.044041|3.214734|2.853612|3.027539|4.696860|5.128217|3.673508|4.543273|9.237524|0.169782|7.235855|4.692040|8.496954|0.197195|5.499221|5.325094|56.576484|11.827052|11.097996|17.679047|2.548130|1.315819|2.384199|0.049977|0.040803|0.049898|0.062120|0.085756|0.079695|0.096873|0.086449|0.112504|0.123068|0.260581|0.191177|0.120429|0.122051|0.125057|0.130616|0.118819|0.133012|0.302669|0.500000| |3.741080|4.607584|6.619703|6.614409|4.610076|3.734539|2.947986|4.979382|3.441762|2.156314|1.922019|3.458790|2.314631|1.547237|1.422859|1.864524|0.037042|1.481507|1.625593|1.258693|0.035519|1.165686|1.096096|8.137937|2.152877|1.918195|1.211845|16.554080|17.618205|16.557566|0.087175|0.114996|0.114739|0.069847|0.058756|0.058163|0.041364|0.043941|0.037125|0.040418|0.039538|0.042059|0.048011|0.043445|0.032912|0.031392|0.029808|0.029002|0.032116|0.035062|0.500000| |3.606105|4.436308|6.353133|6.343789|4.436291|3.600903|2.857502|4.779849|3.387204|2.124778|1.919134|3.484867|2.311078|1.552700|1.439685|1.872204|0.036911|1.481524|1.608325|1.271396|0.036181|1.176279|1.098849|8.106981|2.129722|1.906812|1.218177|16.582317|17.672391|16.574373|0.084255|0.111418|0.111084|0.069802|0.058574|0.056145|0.041110|0.044417|0.037606|0.041313|0.039302|0.042488|0.047279|0.042548|0.033157|0.031868|0.029772|0.029154|0.032432|0.035162|0.297098|0.500000| 1703.159231 -9458.955853 3509.450359 -196.680298 -4443.026561 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