Version2.4 2021-05-19T23:34:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(n1CCOC)C)C(=O)CSc2[nH]c(=O)c(c(n2)C)CCC(=O)[O-] C13448305 RHF 6-31G(d) (6D,7F) Cc1cc(c(n1CCOC)C)C(=O)CSc2[nH]c(=O)c(c(n2)C)CCC(=O)[O-] C01[X(C19H24N3O5S1)] 150 C1 472 COCCn1c(C)cc(c1C)C(=O)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] COCCn1c(C)cc(c1C)C(=O)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] COCCn1c(C)cc(C(=O)CSC2=NC(=C(CCC([O-])=O)C(=O)N2)C)c1C InChIKey=VYYILHMKIOLIIK-UHFFFAOYSA-M InChI=1S/C19H25N3O5S/c1-11-9-15(13(3)22(11)7-8-27-4)16(23)10-28-19-20-12(2)14(18(26)21-19)5-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,24,25)(H,20,21,26)/p-1 InChI=1/C19H25N3O5S/c1-11-9-15(13(3)22(11)7-8-27-4)16(23)10-28-19-20-12(2)14(18(26)21-19)5-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,24,25)(H,20,21,26)/p-1/fC19H24N3O5S/h21H/q-1 Cc1cc(c(n1CCOC)C)C(=O)CSc2[nH]c(=O)c(c(n2)C)CCC(=O)[O-] C01[X(C19H24N3O5S1)] 150 C01 472 COCCn1c(C)cc(c1C)C(=O)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] COCCN1C(=[CH][C]([C]1C)C(=O)CSc1nc(C)c(c(=O)[nH]1)CC[C]([O])=O)C COCCN1[C](C)[C](C=C1C)C(=O)CSC2=NC(=C(CCC([O])=O)C(=O)N2)C InChIKey=CBSYHWJIWYSHJB-UHFFFAOYSA-N InChI=1S/C19H24N3O5S/c1-11-9-15(13(3)22(11)7-8-27-4)16(23)10-28-19-20-12(2)14(18(26)21-19)5-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,20,21,26) InChI=1/C19H24N3O5S/c1-11-9-15(13(3)22(11)7-8-27-4)16(23)10-28-19-20-12(2)14(18(26)21-19)5-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,20,21,26)/f/h21H 2641.2142870954 -1668.6867008 1-A 21838.9972 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| -91.88353 -20.53494 -20.48717 -20.42015 -20.28537 -20.28201 -15.57057 -15.52773 -15.46136 -11.27558 -11.26869 -11.25024 -11.24643 -11.24176 -11.23470 -11.22755 -11.21024 -11.19467 -11.18831 -11.17877 -11.17800 -11.16269 -11.16148 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1326.05 1338.80 1440.89 1469.76 1474.19 1529.56 1537.59 1569.80 1573.86 1577.91 1617.64 1629.97 1662.15 1681.52 1682.29 1694.34 1706.82 1793.89 1796.87 1826.56 1850.77 1859.54 1861.83 1864.17 1870.22 1876.29 1889.12 1955.73 1958.07 1963.95 1965.31 2061.18 2081.14 2088.44 2129.80 2137.96 2169.92 2172.51 2189.14 2234.57 2245.61 2262.60 2277.20 2279.08 2288.91 2296.67 2329.67 2334.70 2342.86 2345.81 2347.85 2357.16 2357.69 2360.18 2367.38 2374.06 2384.44 2391.23 2404.12 2423.73 2458.45 2530.88 2562.87 2623.36 2715.10 2787.83 2811.66 4558.22 4570.30 4571.00 4592.58 4600.45 4605.33 4624.36 4632.22 4647.80 4668.24 4671.53 4685.39 4690.61 4712.02 4717.16 4742.78 4756.24 4757.72 4766.73 4784.93 4785.43 4850.42 4935.00 5544.64 0.449104 0.477257 0.478201 0.384809 -1668.237596 -1668.209444 -1668.208500 -1668.301892 3.132383D-04 MUNgauss RevisionA2.1 retrievium 19-May-2021 DUDE Cc1cc(c(n1CCOC)C)C(=O)CSc2[nH]c(=O)c(c(n2)C)CCC(=O)[O-] C13448305 RHF 6-31G(d) (6D,10F) C1 406.143668 |X|Y|Z| 135.644159 51.459045 28.122447 58.117283 14 6 7 16 10 3 1 |36.858105| |12.720436|36.858105| |7.407375|14.127388|36.858105| |5.116627|8.464936|13.278870|36.858105| |5.181092|8.480951|8.448755|13.871483|36.858105| |7.516691|13.752882|8.627343|8.613200|13.981685|53.358707| |6.284187|7.583156|5.283889|5.269398|7.623155|17.893347|36.858105| |5.199894|5.720800|4.357388|4.339954|5.713465|10.489786|12.505534|36.858105| |4.133774|4.207831|3.361546|3.349691|4.201992|7.102130|8.109753|13.669212|73.516695| |3.407462|3.410503|2.857201|2.847246|3.402510|5.397179|5.229037|8.134751|24.303648|36.858105| |3.797171|5.182813|5.102108|7.307340|12.704106|10.362600|6.357515|5.207679|7.351146|3.399444|36.858105| |3.732735|5.182082|7.336289|12.931984|7.487791|7.115623|3.816324|3.348217|4.848537|2.404973|5.911430|36.858105| |3.131494|4.137596|5.168630|8.069720|6.432973|6.082972|3.496185|3.121937|4.628115|2.317510|6.242243|15.871235|73.516695| 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|1.890733|1.937406|2.170354|2.029501|1.779948|2.370537|1.553414|1.511608|2.431159|1.310534|1.600790|2.137288|3.477315|2.553262|18.274568|3.303858|4.505865|0.079861|3.937311|6.271118|5.317675|5.137209|5.246670|5.996319|6.682237|8.031832|15.335059|73.516695| |1.759703|1.826733|2.038006|1.952432|1.727810|2.277042|1.500919|1.485418|2.389608|1.302697|1.576655|2.080880|3.444697|2.445850|18.082155|3.177783|4.512649|0.082576|3.890890|6.491045|4.588124|4.180210|4.689012|4.124312|5.228239|8.073062|15.507139|15.197094|73.516695| |17.529079|8.838145|5.835140|4.434204|4.654721|8.983972|6.165285|4.798587|7.245070|3.297611|3.587369|3.349422|5.125964|3.085584|16.996931|2.234070|2.624948|0.050700|1.781201|2.850829|1.882323|2.168130|3.283596|2.295193|1.696201|1.596862|1.678083|3.129774|2.893640|0.500000| |17.539648|8.809759|5.780167|4.400250|4.633692|8.987818|6.309107|5.953135|8.369034|3.932856|3.572344|3.325466|5.089403|3.067890|16.944182|2.230134|2.628610|0.050845|1.784500|2.858417|1.883150|2.161675|3.266161|2.278463|1.698618|1.627877|1.734454|3.212415|3.035349|0.301700|0.500000| |17.599691|9.012529|7.050196|4.681527|4.377121|7.627369|4.664149|4.092237|6.010398|2.914560|3.291165|3.599122|5.305082|3.523367|18.811483|2.546166|2.942568|0.055933|2.005038|3.165732|2.162427|2.549922|3.861109|2.769831|1.936634|1.826957|1.954862|3.681864|3.365060|0.302152|0.302339|0.500000| |6.513708|8.857270|17.786222|8.472252|5.785414|7.996017|4.148282|3.596038|5.140054|2.527579|4.016662|6.404944|8.134460|6.829896|29.624102|3.861574|4.130798|0.077019|2.683449|4.091729|2.877994|3.574547|5.989399|3.697032|2.429185|2.235626|2.347801|4.351845|3.995650|0.144966|0.143402|0.201069|0.500000| |7.115456|7.125040|4.837837|4.481574|5.754024|12.508042|17.628410|8.913203|13.156055|4.890454|4.820242|3.351016|5.416212|2.849926|16.213510|2.040134|2.434376|0.048025|1.630968|2.644526|1.675488|1.884723|2.880814|1.920831|1.507254|1.432498|1.486296|2.716662|2.595183|0.219391|0.198069|0.141060|0.110096|0.500000| |4.768753|5.712636|4.476606|4.809875|7.136601|12.486827|17.637159|8.909463|13.136882|4.885870|7.215085|3.669281|6.228226|2.943476|17.070336|2.073055|2.485809|0.049705|1.643170|2.677551|1.656485|1.844304|2.853068|1.833625|1.479695|1.405654|1.440811|2.603063|2.523115|0.135351|0.129801|0.105118|0.100014|0.304461|0.500000| |4.362390|5.113400|4.229481|4.499299|6.026305|9.476687|8.826962|17.508706|16.518738|7.262638|5.940143|3.557774|6.033754|2.913684|17.085578|2.086895|2.516667|0.050433|1.665517|2.717970|1.675192|1.856052|2.859660|1.836169|1.498228|1.451662|1.506813|2.695744|2.683919|0.110041|0.133169|0.100085|0.096966|0.173934|0.212375|0.500000| |5.969700|6.070649|4.538127|4.229157|5.121387|9.496868|8.827124|17.509007|16.519831|7.264374|4.371687|3.265734|5.284883|2.824192|16.229224|2.054191|2.464110|0.048689|1.653469|2.684282|1.695838|1.898643|2.889544|1.925587|1.527769|1.482177|1.560238|2.824948|2.773167|0.143691|0.212310|0.130039|0.106265|0.212319|0.173909|0.301829|0.500000| |2.995628|2.953273|2.509709|2.501829|2.947548|4.597441|4.377679|5.864024|16.893781|17.618901|2.989879|2.149872|3.711736|1.901544|11.788497|1.508385|1.873570|0.037613|1.276164|2.119173|1.292006|1.403891|2.082801|1.413757|1.189199|1.162418|1.209708|2.176988|2.159575|0.082637|0.094167|0.072247|0.062465|0.118821|0.118699|0.147265|0.147289|0.500000| |3.097983|3.220284|2.782130|2.850230|3.410343|5.156003|4.740847|7.216014|16.464072|17.510343|3.527837|2.448763|4.256746|2.128725|13.161774|1.659213|2.054075|0.041381|1.386529|2.297268|1.394503|1.516561|2.272311|1.510740|1.273062|1.248325|1.298759|2.320522|2.330545|0.082029|0.097073|0.074774|0.068340|0.117217|0.127091|0.215845|0.175388|0.299716|0.500000| |3.546434|3.425550|2.865649|2.777406|3.216889|5.159818|4.741414|7.216448|16.464009|17.510424|3.093497|2.346535|3.965936|2.092936|12.755911|1.642591|2.025074|0.040395|1.379557|2.276751|1.406492|1.539776|2.287445|1.559833|1.291222|1.267757|1.332804|2.402120|2.388770|0.093582|0.118138|0.085177|0.071400|0.127191|0.117146|0.175353|0.215922|0.299717|0.299596|0.500000| |3.596499|4.669895|4.408259|5.723227|8.853631|9.199426|6.498681|6.049636|8.470241|3.950942|17.543998|4.764234|8.891202|3.489231|20.718635|2.370345|2.843481|0.057886|1.832528|2.989153|1.800607|1.986896|3.143127|1.906963|1.582751|1.511626|1.534571|2.722016|2.710928|0.093733|0.098078|0.086186|0.098953|0.132771|0.205749|0.214170|0.134655|0.094591|0.118103|0.097461|0.500000| |3.595951|4.672384|4.444985|5.809177|8.888651|9.111404|6.239826|4.795909|7.228929|3.281436|17.526282|4.854974|9.111745|3.533211|20.911153|2.385858|2.850544|0.057896|1.836079|2.991193|1.807027|2.000364|3.173225|1.924562|1.586558|1.491799|1.500171|2.680280|2.616952|0.098503|0.093188|0.086309|0.099855|0.137249|0.222418|0.142546|0.110213|0.082263|0.092781|0.081786|0.301785|0.500000| 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