Version2.1 2021-01-14T15:30:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 26-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC1=C([C@H](c2c(=O)[nH]c(nc2N1)SCc3ccccc3F)c4ccc(cc4)O)C(=O)OC C33628602 RHF 6-31G(d) (6D,7F) CC1=C([C@H](c2c(=O)[nH]c(nc2N1)SCc3ccccc3F)c4ccc(cc4)O)C(=O)OC C01[X(C23H20F1N3O4S1)] 150 C1 524 COC(=O)C1=C(C)Nc2c([C@@H]1c1ccc(cc1)O)c(=O)[nH]c(n2)SCc1ccccc1F COC(=O)C1=C(C)Nc2c([C@@H]1c1ccc(cc1)O)c(=O)[nH]c(n2)SCc1ccccc1F COC(=O)C1=C(C)NC2=C([C@@H]1c3ccc(O)cc3)C(=O)NC(=N2)SCc4ccccc4F InChIKey=JYEIPPLCABIMLI-GOSISDBHSA-N InChI=1S/C23H20FN3O4S/c1-12-17(22(30)31-2)18(13-7-9-15(28)10-8-13)19-20(25-12)26-23(27-21(19)29)32-11-14-5-3-4-6-16(14)24/h3-10,18,28H,11H2,1-2H3,(H2,25,26,27,29)/t18-/m1/s1 InChI=1/C23H20FN3O4S/c1-12-17(22(30)31-2)18(13-7-9-15(28)10-8-13)19-20(25-12)26-23(27-21(19)29)32-11-14-5-3-4-6-16(14)24/h3-10,18,28H,11H2,1-2H3,(H2,25,26,27,29)/t18-/m1/s1/f/h25,27H CC1=C([C@H](c2c(=O)[nH]c(nc2N1)SCc3ccccc3F)c4ccc(cc4)O)C(=O)OC C01[X(C23H20F1N3O4S1)] 150 C01 524 COC(=O)C1=C(C)Nc2c([C@@H]1c1ccc(cc1)O)c(=O)[nH]c(n2)SCc1ccccc1F COC(=O)C1=C(C)N[C]2[C]([C](=O)N[C]([N]2)SC[C]2[CH][CH][CH][CH][C]2F)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)O COC(=O)C1=C(C)N[C]2[N][C](NC(=O)[C]2[C@@H]1[C]3[CH][CH][C](O)[CH][CH]3)SC[C]4[CH][CH][CH][CH][C]4F InChIKey=JYEIPPLCABIMLI-GOSISDBHSA-N InChI=1S/C23H20FN3O4S/c1-12-17(22(30)31-2)18(13-7-9-15(28)10-8-13)19-20(25-12)26-23(27-21(19)29)32-11-14-5-3-4-6-16(14)24/h3-10,18,28H,11H2,1-2H3,(H2,25,26,27,29)/t18-/m1/s1 InChI=1/C23H20FN3O4S/c1-12-17(22(30)31-2)18(13-7-9-15(28)10-8-13)19-20(25-12)26-23(27-21(19)29)32-11-14-5-3-4-6-16(14)24/h3-10,18,28H,11H2,1-2H3,(H2,25,26,27,29)/t18-/m1/s1/f/h25,27H 3239.4376922647 -1842.4036751 1-A 20676.5246 118 406 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97732 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1254.13 1270.08 1294.45 1307.79 1322.74 1324.61 1339.99 1367.58 1414.44 1428.82 1523.83 1530.45 1554.72 1559.47 1565.32 1599.06 1607.41 1609.09 1634.51 1649.85 1675.49 1717.44 1723.05 1738.26 1744.84 1779.07 1787.58 1821.04 1829.94 1866.33 1868.92 1881.86 1885.76 1929.80 1941.83 1942.66 1946.44 1963.66 2000.90 2010.77 2019.08 2037.74 2047.27 2063.29 2083.22 2164.27 2169.67 2205.11 2258.67 2315.17 2323.82 2333.30 2341.76 2346.96 2347.70 2362.12 2365.66 2375.24 2394.48 2410.31 2438.59 2530.64 2579.40 2583.71 2618.44 2619.58 2622.38 2668.33 2815.05 2834.22 4653.23 4678.39 4716.89 4745.89 4756.31 4798.43 4799.88 4806.55 4809.37 4834.44 4839.60 4843.09 4859.12 4874.06 4878.80 4881.54 4898.48 5527.02 5603.47 5924.93 0.429610 0.456942 0.457886 0.366846 -1841.974065 -1841.946733 -1841.945789 -1842.036829 3.053497D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE CC1=C([C@H](c2c(=O)[nH]c(nc2N1)SCc3ccccc3F)c4ccc(cc4)O)C(=O)OC C33628602 RHF 6-31G(d) (6D,10F) C1 453.115856 |X|Y|Z| 126.961805 57.532329 35.316232 63.658021 24 6 7 16 20 3 1 |36.858105| |12.591597|36.858105| |7.421890|14.188311|36.858105| |4.809400|7.582075|12.467927|36.858105| |4.115668|5.825896|8.956676|17.624567|0.500000| |4.440132|6.805260|7.661893|12.605186|0.250405|36.858105| |3.339543|4.506975|4.985582|7.434958|0.194644|13.224038|36.858105| |2.900475|3.757413|4.335675|6.435180|0.192566|8.035053|15.892693|73.516695| |3.033901|3.879866|3.940248|5.034490|0.130485|8.029599|13.580738|15.073600|53.358707| |2.620999|3.234554|3.319645|4.155536|0.112123|5.824044|9.336347|13.994156|25.966189|0.500000| |3.270846|4.106637|3.859428|4.499272|0.112016|6.990737|7.852523|9.701857|19.242778|0.258381|36.858105| |4.097440|5.308282|4.598040|5.014713|0.118373|7.861615|6.729900|8.416912|11.220787|0.165133|14.904014|53.358707| |5.145952|7.900454|6.831504|7.619949|0.162264|14.124295|7.975454|9.604463|9.889457|0.146161|8.474150|18.906799|36.858105| 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|1.584325|1.654305|1.544455|1.587827|0.042181|1.809971|1.867190|3.062234|2.930336|0.060494|2.422790|3.145278|1.981941|2.551111|21.776544|3.544143|4.924760|5.649445|8.904961|17.725818|8.940666|5.684727|9.624142|1.505150|1.395704|1.323968|1.341365|1.437724|1.529382|2.249361|1.383373|2.334539|2.369863|1.215062|0.046900|0.041247|0.042364|0.055111|0.090338|0.090492|0.124197|0.214358|0.500000| |1.754822|1.832831|1.700817|1.737439|0.046478|2.001895|2.062353|3.352871|3.263990|0.066949|2.736491|3.555735|2.213023|2.838760|24.781362|4.108220|5.630326|4.957976|5.625008|8.840829|17.743516|8.980845|16.820570|1.603965|1.478479|1.378718|1.378398|1.478023|1.601366|2.282092|1.517346|2.551824|2.596702|1.325432|0.052059|0.044928|0.047510|0.061718|0.097204|0.112692|0.107599|0.123617|0.213030|0.500000| |2.973789|3.736839|4.923162|6.997998|0.230408|5.098224|4.957100|10.286110|4.977381|0.094150|3.100542|4.239497|3.808383|4.695404|17.437918|2.158008|1.860885|1.748316|1.558165|1.475050|1.537935|1.719916|3.991455|8.945494|17.734336|8.951594|5.660847|4.965190|5.677143|7.484872|4.836078|10.281414|6.506474|3.285939|0.073343|0.081238|0.078580|0.081248|0.061355|0.060180|0.050590|0.041326|0.037912|0.040544|0.500000| |2.385406|2.807343|3.351872|4.076334|0.114930|3.415549|3.390680|6.690471|3.808780|0.074403|2.470938|3.359787|2.842863|3.624707|14.723296|1.857407|1.642061|1.584954|1.429471|1.342106|1.373900|1.510874|3.435946|5.623400|8.905289|17.680877|8.909677|5.644109|4.970550|12.715692|3.349824|6.651872|5.015208|2.649401|0.060491|0.067497|0.062309|0.065361|0.053555|0.050835|0.046400|0.038505|0.034787|0.036150|0.216197|0.500000| |3.031303|3.510401|3.734301|4.056853|0.096278|3.691749|3.283258|5.550105|3.972435|0.074014|2.837149|4.128308|3.478261|4.740735|16.828608|2.256697|1.958935|1.926726|1.701912|1.554438|1.568121|1.740511|3.868290|5.603855|4.964833|5.662479|8.950231|17.729803|8.879232|13.269176|3.354310|5.684274|5.382400|2.656208|0.079466|0.089188|0.073490|0.086935|0.068825|0.060881|0.058239|0.046159|0.039913|0.040519|0.107750|0.124350|0.500000| |4.663212|6.236398|6.482093|6.924897|0.140319|6.205117|4.646345|7.156595|5.367311|0.093455|3.943575|6.245644|6.007306|8.557802|21.304898|2.874131|2.368131|2.245509|1.933116|1.773035|1.827430|2.085816|4.722591|8.898295|5.673972|4.972466|5.669583|8.994685|17.703680|7.588267|4.859435|7.505001|7.387096|3.302347|0.118896|0.131821|0.105851|0.142122|0.088419|0.079388|0.067274|0.051282|0.044863|0.047042|0.124422|0.107806|0.215593|0.500000| |2.157918|2.448672|2.752694|3.122744|0.083196|2.775874|2.712533|5.060413|3.237981|0.063466|2.187738|3.003650|2.464487|3.224454|13.457909|1.740779|1.559632|1.535739|1.392750|1.295275|1.307354|1.424562|3.190213|4.150361|4.986026|7.791263|10.007923|6.054066|4.437749|35.769456|2.708170|5.064248|4.294124|2.280540|0.055920|0.062291|0.055586|0.059662|0.050991|0.047109|0.045489|0.037965|0.033717|0.034261|0.116980|0.230353|0.152026|0.101226|0.500000| |4.694418|4.095959|4.354332|3.349609|0.091351|2.781361|2.345473|3.984809|2.828938|0.052623|2.077616|3.158935|2.734132|4.305819|12.519256|1.766262|1.557036|1.450490|1.317602|1.274744|1.343062|1.483681|3.510838|3.100454|2.833655|2.538481|2.457953|2.625018|2.953180|3.874820|5.943873|9.276428|16.931613|17.648616|0.105918|0.148830|0.145751|0.081903|0.050612|0.051888|0.041132|0.034867|0.033086|0.036044|0.077573|0.065062|0.068433|0.083557|0.057906|0.500000| |4.073157|4.015447|4.735760|3.816338|0.106075|2.987552|2.532711|4.398520|2.972345|0.055444|2.127905|3.184342|2.801440|4.251227|12.676831|1.746211|1.535737|1.439162|1.304729|1.255030|1.315344|1.452783|3.414408|3.713762|3.513545|3.138839|2.966681|3.083426|3.435809|4.604574|7.220830|12.991591|16.436837|17.639173|0.092474|0.127090|0.117228|0.078323|0.050128|0.050618|0.041075|0.034644|0.032569|0.035170|0.096321|0.080409|0.078225|0.092711|0.069230|0.298579|0.500000| |4.175586|4.069600|4.735384|3.761566|0.109133|3.024267|2.578962|4.470557|3.039121|0.056706|2.177799|3.254598|2.849390|4.302046|12.979470|1.786550|1.570278|1.453192|1.319283|1.281413|1.357329|1.503295|3.584865|3.359107|3.159145|2.737682|2.536203|2.633681|3.001845|3.940652|7.212819|12.984979|16.426791|17.635991|0.094497|0.120416|0.131295|0.079789|0.050546|0.052518|0.041040|0.034797|0.033232|0.036522|0.090242|0.070923|0.066809|0.082272|0.059735|0.298567|0.300502|0.500000| 1840.302394 -10811.716425 4104.487121 -214.914752 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