Version2.1 2020-11-29T09:40:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1cc2c(s1)nc(n(c2=O)Cc3ccco3)SCC(=O)NCc4ccc5c(c4)OCO5 C03447195 RHF 6-31G(d) (6D,7F) CCc1cc2c(s1)nc(n(c2=O)Cc3ccco3)SCC(=O)NCc4ccc5c(c4)OCO5 C01[X(C23H21N3O5S2)] 156 C1 545 CCc1cc2c(s1)nc(n(c2=O)Cc1ccco1)SCC(=O)NCc1ccc2c(c1)OCO2 CCc1cc2c(s1)nc(n(c2=O)Cc1ccco1)SCC(=O)NCc1ccc2c(c1)OCO2 CCc1sc2N=C(SCC(=O)NCc3ccc4OCOc4c3)N(Cc5occc5)C(=O)c2c1 InChIKey=WXBXZQSJOKBHRC-UHFFFAOYSA-N InChI=1S/C23H21N3O5S2/c1-2-16-9-17-21(33-16)25-23(26(22(17)28)11-15-4-3-7-29-15)32-12-20(27)24-10-14-5-6-18-19(8-14)31-13-30-18/h3-9H,2,10-13H2,1H3,(H,24,27) InChI=1/C23H21N3O5S2/c1-2-16-9-17-21(33-16)25-23(26(22(17)28)11-15-4-3-7-29-15)32-12-20(27)24-10-14-5-6-18-19(8-14)31-13-30-18/h3-9H,2,10-13H2,1H3,(H,24,27)/f/h24H CCc1cc2c(s1)nc(n(c2=O)Cc3ccco3)SCC(=O)NCc4ccc5c(c4)OCO5 C01[X(C23H21N3O5S2)] 156 C01 545 CCc1cc2c(s1)nc(n(c2=O)Cc1ccco1)SCC(=O)NCc1ccc2c(c1)OCO2 CCC1=[CH][C]2[C](S1)[N][C](N(C2=O)CC1=[CH][CH]=CO1)SCC(=O)NC[C]1[CH][CH][C]2[C]([CH]1)OCO2 CCC1=C[C]2[C]([N][C](SCC(=O)NC[C]3[CH][CH][C]4OCO[C]4[CH]3)N(Cc5occc5)C2=O)S1 InChIKey=WXBXZQSJOKBHRC-UHFFFAOYSA-N InChI=1S/C23H21N3O5S2/c1-2-16-9-17-21(33-16)25-23(26(22(17)28)11-15-4-3-7-29-15)32-12-20(27)24-10-14-5-6-18-19(8-14)31-13-30-18/h3-9H,2,10-13H2,1H3,(H,24,27) InChI=1/C23H21N3O5S2/c1-2-16-9-17-21(33-16)25-23(26(22(17)28)11-15-4-3-7-29-15)32-12-20(27)24-10-14-5-6-18-19(8-14)31-13-30-18/h3-9H,2,10-13H2,1H3,(H,24,27)/f/h24H 3445.1202441244 -2215.8690153 1-A 27533.4142 126 419 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97279 -91.97005 -20.62451 -20.61236 -20.61224 -20.53855 -20.53509 -15.63904 -15.59638 -15.57344 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0.3935 0.4517 0.7427 0.3162 0.2681 0.2679 298.150 1.00000 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 6 6 6 6 6 6 16 7 6 7 6 8 6 6 6 6 6 8 16 6 6 8 7 6 6 6 6 6 6 6 8 6 8 1 1 1 1 1 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 14.00307 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 12004.1299 40485.3529 49469.6964 0.99997 -0.00758 -0.00133 0.00759 0.99996 0.00453 0.00130 -0.00454 0.99999 1 0.00722 0.00214 0.00175 0.15034 0.04458 0.03648 6.61 19.09 29.01 30.82 33.52 50.49 60.70 65.03 76.90 90.41 115.68 121.95 134.49 157.05 201.76 220.85 229.87 233.41 259.81 277.88 330.28 351.26 373.30 380.88 397.08 414.67 423.47 474.67 504.76 536.39 554.02 580.31 650.19 668.74 670.75 677.79 689.41 724.31 747.75 799.53 804.33 872.16 933.69 938.78 950.85 955.54 964.49 992.03 1003.32 1009.83 1039.96 1086.06 1094.09 1143.77 1155.77 1175.52 1212.15 1223.09 1231.83 1241.74 1243.46 1275.92 1279.88 1292.51 1342.67 1386.57 1400.56 1418.58 1430.97 1435.86 1446.72 1456.27 1470.32 1473.95 1485.88 1513.17 1515.60 1587.33 1595.49 1595.91 1615.10 1633.18 1659.60 1684.20 1702.23 1719.22 1741.41 1744.49 1760.66 1807.68 1815.90 1832.38 1858.69 1869.06 1878.05 1893.57 1899.71 1911.01 1938.13 1940.11 1960.73 1974.79 1995.75 2042.65 2046.48 2052.03 2114.30 2136.52 2146.50 2163.59 2203.74 2223.76 2245.06 2252.70 2257.57 2282.49 2302.94 2315.57 2344.01 2352.36 2360.93 2371.83 2394.76 2408.44 2442.12 2446.78 2457.89 2465.72 2486.24 2560.75 2611.13 2616.72 2638.58 2795.08 2814.46 4612.55 4618.75 4645.17 4671.44 4679.01 4709.66 4711.98 4723.26 4757.77 4763.23 4787.93 4799.68 4848.29 4848.38 4884.61 4897.19 4910.63 4949.71 4978.49 5010.81 5567.80 0.445898 0.474322 0.475266 0.377983 -2215.423117 -2215.394693 -2215.393749 -2215.491032 3.262888D-04 MUNgauss RevisionA2.0 retrievium 29-Nov-2020 DUDE CCc1cc2c(s1)nc(n(c2=O)Cc3ccco3)SCC(=O)NCc4ccc5c(c4)OCO5 C03447195 RHF 6-31G(d) (6D,10F) C1 483.092265 |X|Y|Z| 143.833254 76.420196 31.707317 70.373473 29 6 7 8 16 21 3 3 2 |36.858105| |12.427649|36.858105| |7.483157|12.660085|36.858105| |5.313267|7.443790|14.204607|36.858105| |4.068164|5.038126|8.222182|13.244033|36.858105| |4.038938|4.802406|7.632805|8.160424|14.046639|36.858105| |5.530013|6.705727|10.820558|7.410022|7.447041|11.005907|388.023441| |3.211557|3.611849|4.969734|5.231817|7.886119|14.032565|49.832214|53.358707| |2.765030|3.087223|4.076319|4.607483|7.016851|8.504585|35.010621|20.225035|36.858105| |2.732843|3.094614|4.079638|5.047153|7.988968|7.185499|30.941231|11.058676|13.901485|53.358707| |3.171069|3.724519|5.138367|7.349046|13.215986|7.926842|34.484074|9.129727|7.839064|18.405879|36.858105| |2.927716|3.412086|4.394433|6.262788|8.088204|5.394198|27.574868|6.421427|5.420581|11.434415|15.873106|73.516695| |2.290821|2.541710|3.154674|3.801580|5.117959|4.615515|23.144761|7.007553|7.597844|17.561694|7.843967|12.771404|36.858105| |2.190719|2.357732|2.854824|3.391053|4.293413|3.884457|20.617153|5.728258|5.594168|10.445372|6.000832|10.663645|12.765789|36.858105| |2.131705|2.271858|2.686875|3.208862|3.818367|3.344097|18.636327|4.663221|4.182298|7.450222|5.120287|10.170571|7.344159|14.209123|36.858105| |1.979855|2.056463|2.382182|2.743974|3.172751|2.904069|16.798390|4.105906|3.560105|5.741418|3.903279|7.315203|5.145813|8.578455|13.237166|36.858105| |1.957150|2.023830|2.360891|2.666284|3.154249|3.013611|17.272713|4.449272|3.933883|6.009107|3.803338|6.686374|5.341317|8.783815|8.604310|14.224569|36.858105| 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|2.156999|2.322652|2.724836|3.315916|3.824975|3.228940|18.274477|4.343312|3.783521|6.834745|5.164961|11.397526|6.375926|8.854806|17.812645|8.428728|5.854566|10.463622|23.475392|2.566930|2.259414|4.086431|2.677537|1.755647|1.574319|1.449305|1.327549|1.312814|1.403654|1.544071|2.385715|1.226714|2.165039|0.054300|0.064153|0.057561|0.065608|0.058713|0.095342|0.189986|0.137183|0.500000| |1.880572|1.932713|2.196180|2.502909|2.800556|2.564331|15.291408|3.564640|2.992819|4.711546|3.328583|6.326543|4.036753|5.844751|8.439526|17.801903|8.828876|10.454436|20.326543|2.323594|2.126935|3.905914|2.547709|1.706380|1.517110|1.416983|1.290918|1.257157|1.325354|1.457088|2.227940|1.155982|2.065838|0.047830|0.056406|0.051156|0.053700|0.049175|0.070083|0.105559|0.099757|0.192439|0.500000| |1.847473|1.886376|2.173213|2.399823|2.793625|2.740500|16.121005|4.083329|3.508463|5.067986|3.230873|5.592790|4.276732|6.038201|5.817019|8.614326|17.835952|16.518824|26.469309|2.960059|2.766574|5.210805|3.221590|2.149385|1.846764|1.712721|1.526193|1.466124|1.547273|1.733643|2.553312|1.314908|2.370238|0.046649|0.054563|0.051641|0.050991|0.048632|0.064224|0.101233|0.114917|0.123065|0.195143|0.500000| |2.357167|2.562780|3.110559|3.111304|3.855871|4.951124|29.025444|9.864862|6.639427|6.220762|3.715077|5.421028|3.799646|3.197310|2.634585|2.427873|2.708980|5.836173|56.328405|17.631081|8.860014|10.933848|9.692688|4.660110|3.961396|3.233355|2.777831|2.788267|3.219197|3.947471|5.157785|2.434902|4.294041|0.058347|0.063781|0.069533|0.064730|0.070819|0.074768|0.092311|0.114953|0.067752|0.059585|0.072268|0.500000| |2.439690|2.555048|3.096750|3.086384|3.818048|4.929036|29.072341|9.887092|6.585621|6.138057|3.666352|5.347983|3.755432|3.395576|2.797962|2.665298|3.067604|6.558852|56.428284|17.626264|8.863662|10.970423|9.610247|4.678225|3.776423|3.239719|2.719321|2.606720|2.863942|3.452192|4.490425|2.193563|3.994645|0.059876|0.067352|0.072957|0.064134|0.068952|0.074108|0.088341|0.110042|0.070307|0.065215|0.083651|0.303536|0.500000| |2.005553|2.082417|2.381090|2.311774|2.660682|3.216002|21.419851|5.444360|3.719134|4.006631|2.552550|3.933605|2.639439|2.413633|2.079870|2.009613|2.256910|4.589180|31.747079|7.612868|9.385688|10.863569|26.051206|9.034241|7.274690|5.512052|4.217857|3.969395|4.502696|6.030829|6.438622|3.019284|5.639222|0.050718|0.054315|0.060178|0.052719|0.058033|0.057146|0.065635|0.078748|0.053507|0.050595|0.062773|0.207431|0.209949|0.500000| |1.613324|1.648044|1.839857|1.820485|2.055519|2.341451|15.522196|3.775700|2.761815|3.188194|2.044236|3.262832|2.235474|2.134774|1.873683|1.868934|2.124773|4.184817|24.367545|4.489030|6.461896|10.643110|12.370226|17.559334|8.902745|7.349907|4.769835|4.022776|4.229462|5.581026|5.841999|2.866680|5.559793|0.041435|0.044368|0.047740|0.042571|0.045525|0.046259|0.055982|0.067360|0.047883|0.047659|0.060998|0.111905|0.122611|0.201505|0.500000| |1.565037|1.627311|1.826974|1.829758|2.083442|2.350721|15.259271|3.820715|2.870117|3.329378|2.106180|3.371916|2.373739|2.211845|1.921246|1.886100|2.133654|4.277165|26.346280|4.707864|7.420998|13.724619|12.642100|17.634726|8.858102|5.863518|4.267416|4.006739|4.669028|6.811730|6.547477|3.054106|5.604774|0.040233|0.042909|0.045822|0.042328|0.045127|0.046659|0.059796|0.073357|0.049258|0.047798|0.060369|0.120906|0.116516|0.181125|0.303638|0.500000| |1.510380|1.525503|1.661649|1.612906|1.769025|2.002468|13.916253|3.095416|2.195540|2.593968|1.723186|2.779532|1.802050|1.726229|1.552420|1.546906|1.715199|3.304730|17.900080|3.177393|3.864875|6.270951|6.997127|7.046355|8.962530|17.717121|8.908467|5.723643|5.014109|5.623783|6.593063|3.449408|7.410578|0.039269|0.041164|0.044994|0.039340|0.042633|0.041195|0.046090|0.053092|0.040318|0.040055|0.048981|0.085121|0.089680|0.143154|0.227221|0.151495|0.500000| |1.391112|1.404785|1.499386|1.440631|1.546665|1.731106|12.372664|2.594806|1.820955|2.195019|1.492208|2.431534|1.522687|1.450392|1.323177|1.308380|1.421636|2.716872|14.236266|2.434902|2.761686|4.529563|4.656196|4.068779|5.588088|8.782136|17.747103|8.941673|5.637896|4.883719|7.765419|4.651659|12.161107|0.036635|0.037537|0.041383|0.036338|0.039777|0.037048|0.039656|0.044416|0.034850|0.034170|0.040187|0.068177|0.068110|0.099021|0.113319|0.098704|0.213170|0.500000| |1.607927|1.698930|1.888778|1.858818|2.080996|2.366224|15.899553|3.746882|2.699519|3.146120|2.049929|3.277762|2.181214|1.967076|1.728319|1.654197|1.812042|3.632990|22.632396|4.094866|5.072988|8.083814|8.754458|6.955595|8.775319|5.611997|4.883002|5.634505|8.953511|17.736630|12.211376|4.661925|7.769710|0.041587|0.043245|0.047137|0.044032|0.048168|0.047235|0.056494|0.066296|0.045335|0.042147|0.050024|0.122906|0.100570|0.165044|0.139906|0.193388|0.123536|0.106372|0.500000| |1.267264|1.316175|1.397952|1.355539|1.446184|1.587957|11.261328|2.345941|1.669050|2.054525|1.408030|2.321144|1.441203|1.339118|1.224334|1.185567|1.265586|2.440402|12.886098|2.105192|2.321474|3.916887|3.633873|2.948037|3.760841|3.771471|4.646098|6.676744|6.675109|4.647739|16.565742|17.593202|16.564340|0.033635|0.033878|0.037011|0.034492|0.037809|0.035200|0.038394|0.042364|0.032718|0.030939|0.035114|0.061705|0.055919|0.074781|0.074179|0.080192|0.087630|0.115557|0.115813|0.500000| 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