Version2.0 2020-07-20T06:07:51Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 02-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C C40902621 RHF 6-31G(d) (6D,7F) Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C C01[X(C27H23Cl1F1N5O1S1)] 171 C1 594 Clc1ccc(cc1)[C@H]1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1ccccc1C Clc1ccc(cc1)[C@H]1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1ccccc1C CC1=C([C@@H](n2nc(SCc3ccccc3F)nc2N1)c4ccc(Cl)cc4)C(=O)Nc5ccccc5C InChIKey=IANIMFDGAQXZIF-DEOSSOPVSA-N InChI=1S/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1 InChI=1/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1/f/h30-31H Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C C01[X(C27H23Cl1F1N5O1S1)] 171 C01 594 Clc1ccc(cc1)[C@H]1C(=C(C)Nc2n1nc(n2)SCc1ccccc1F)C(=O)Nc1ccccc1C Cl[C]1[CH][CH][C]([CH][CH]1)[C@H]1C(=C(C)N[C]2[N@@]1[N][C]([N]2)SC[C]1[CH][CH][CH][CH][C]1F)C(=O)N[C]1[CH][CH][CH][CH][C]1C C[C]1[CH][CH][CH][CH][C]1NC(=O)C2=C(C)N[C]3[N][C]([N]N3[C@H]2[C]4[CH][CH][C](Cl)[CH][CH]4)SC[C]5[CH][CH][CH][CH][C]5F InChIKey=IANIMFDGAQXZIF-DEOSSOPVSA-N InChI=1S/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1 InChI=1/C27H23ClFN5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)/t24-/m0/s1/f/h30-31H 3932.7767673738 -2339.3881835 1-A 28749.5682 135 459 594 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6 6 6 6 6 6 6 7 6 8 6 6 7 6 7 6 7 7 6 1 6 6 6 6 6 6 17 16 6 6 6 6 6 6 6 9 6 1 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 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 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 1.00783 9362.4653 45954.2357 51810.7333 0.99999 -0.00219 0.00390 0.00221 0.99998 -0.00533 -0.00389 0.00534 0.99998 1 0.00925 0.00188 0.00167 0.19276 0.03927 0.03483 11.65 16.96 23.49 27.12 38.70 41.66 48.38 66.88 72.39 85.00 105.71 116.37 151.09 185.37 195.10 202.09 223.82 253.23 267.54 288.26 294.30 313.16 344.91 370.58 393.17 422.71 455.98 467.13 469.89 494.27 504.88 523.25 572.54 581.10 613.49 645.59 658.37 680.67 690.51 711.23 719.16 727.68 751.77 802.58 822.28 834.08 837.28 857.53 863.83 867.66 903.30 929.69 957.54 974.83 998.08 1052.67 1096.43 1113.86 1118.84 1143.60 1153.81 1190.16 1201.28 1209.80 1222.81 1224.79 1255.59 1257.68 1274.22 1302.73 1320.13 1324.49 1343.22 1357.97 1376.75 1411.60 1412.12 1427.52 1449.07 1541.87 1550.54 1565.64 1569.98 1584.39 1589.10 1589.94 1600.78 1601.39 1604.38 1635.14 1658.63 1678.52 1683.04 1696.81 1707.74 1718.58 1720.58 1736.67 1743.70 1751.92 1790.26 1829.88 1834.49 1872.68 1878.94 1881.47 1882.17 1908.37 1920.53 1943.15 1951.59 1980.55 1996.45 1998.85 2033.22 2052.58 2062.93 2070.80 2077.57 2084.16 2125.70 2169.84 2234.08 2258.68 2264.65 2283.33 2326.52 2334.83 2346.57 2349.50 2352.72 2354.10 2356.65 2382.46 2393.75 2408.15 2410.43 2460.00 2535.99 2556.69 2566.61 2577.46 2578.97 2600.70 2613.68 2618.48 2714.12 2804.38 4581.09 4617.86 4670.95 4691.15 4716.95 4731.53 4738.30 4826.97 4829.86 4832.61 4839.10 4848.77 4854.34 4855.45 4866.34 4872.98 4877.37 4894.50 4894.96 4899.80 4935.25 5592.58 5608.78 0.489832 0.520109 0.521053 0.420805 -2338.898351 -2338.868075 -2338.867131 -2338.967378 3.362301D-04 MUNgauss RevisionA2.0 retrievium 20-Jul-2020 DUDE Cc1ccccc1NC(=O)C2=C(Nc3nc(nn3[C@H]2c4ccc(cc4)Cl)SCc5ccccc5F)C C40902621 RHF 6-31G(d) (6D,10F) C1 519.129588 |X|Y|Z| 64.130673 33.900724 153.256605 69.326295 31 6 7 16 25 5 1 |36.858105| |12.596173|36.858105| |7.568944|13.721013|36.858105| |5.011896|7.872322|13.765214|36.858105| |4.426799|6.825142|7.972216|13.773671|36.858105| |4.994874|7.874855|6.904839|7.943945|13.770315|36.858105| |7.501749|13.636328|7.972498|6.869829|7.937237|13.726979|36.858105| |6.647206|7.873838|5.175984|4.546214|5.145125|7.807736|13.436165|53.358707| |4.692893|5.247562|3.957550|3.709937|4.331190|6.257053|7.678507|19.068064|36.858105| 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|17.598680|8.875353|7.322221|4.782696|3.983625|4.174332|5.563742|6.598929|3.728510|5.835430|3.260510|2.998998|3.518620|2.390754|2.837265|2.018433|3.001765|3.417952|2.927222|0.074754|3.309648|3.330479|3.488646|3.646412|3.618539|3.447052|27.254382|12.283102|1.609783|1.439286|1.333846|1.224090|1.199585|1.272703|1.396196|3.339549|2.992557|0.302274|0.303234|0.500000| |7.065710|8.952510|17.708485|8.940987|5.664534|4.967810|5.663202|5.707008|3.330038|5.581235|2.771443|2.549885|2.979124|2.030607|2.436859|1.742571|2.583199|2.902375|2.482133|0.066237|2.671261|2.788445|2.852680|2.786474|2.667243|2.618162|21.201863|10.763844|1.415744|1.278576|1.203140|1.110532|1.082279|1.134627|1.233238|2.906686|2.621399|0.150987|0.155995|0.227249|0.500000| |4.094835|5.620977|8.919575|17.720319|8.903762|5.644651|4.950615|4.924583|3.076232|5.514981|2.505588|2.306961|2.695474|1.846253|2.231938|1.602330|2.370521|2.639505|2.248550|0.062175|2.317495|2.452071|2.427527|2.274830|2.163364|2.183669|17.137071|9.985220|1.315166|1.194428|1.138750|1.053823|1.019611|1.057541|1.143139|2.659180|2.402418|0.098913|0.100023|0.113987|0.215767|0.500000| |3.541962|4.927329|5.655790|8.908605|17.719674|8.949066|5.651630|5.678989|3.750041|7.189819|2.906485|2.642614|3.015669|2.054538|2.457270|1.759835|2.619162|2.949219|2.549910|0.072581|2.500530|2.633725|2.470115|2.237978|2.150510|2.258883|16.171230|10.845312|1.422989|1.283263|1.231903|1.132482|1.083900|1.116722|1.211710|2.791778|2.771237|0.090251|0.089902|0.090650|0.124321|0.214035|0.500000| |4.079682|5.626835|4.974090|5.653231|8.924845|17.788036|8.936411|9.745689|6.763961|13.695268|4.502902|3.910892|4.154763|2.764346|3.179329|2.249241|3.404809|4.007738|3.641515|0.104365|3.362353|3.428211|2.990292|2.653681|2.616074|2.897971|18.066235|13.349963|1.734991|1.531364|1.460540|1.322278|1.255148|1.297032|1.426854|3.288597|4.072243|0.108448|0.106278|0.096046|0.107870|0.124150|0.215790|0.500000| |7.596279|7.367676|4.825835|4.049446|4.297352|5.815474|9.240276|26.106744|9.525643|10.940899|7.665072|6.676738|6.394236|3.950552|4.256282|2.895561|4.394811|5.605103|5.244957|0.124409|5.187225|4.509072|3.905532|3.788277|4.152672|4.903518|24.007826|16.302122|2.123027|1.822008|1.676708|1.498937|1.441206|1.527540|1.715984|4.079265|6.469997|0.218275|0.230777|0.147656|0.113817|0.091855|0.098670|0.147237|0.500000| |2.712735|2.616463|2.213466|2.079058|2.237268|2.658305|2.952862|5.104574|4.165741|6.275588|5.853297|9.163664|26.074711|9.453310|9.899394|4.940794|6.188280|8.124113|4.930498|0.116058|3.855211|3.059870|2.605175|2.601497|3.033498|3.820223|17.114952|25.232919|3.658928|2.852537|2.543189|2.154633|2.018371|2.157567|2.547104|6.014786|7.522225|0.079149|0.081942|0.066030|0.056704|0.051760|0.057718|0.077529|0.112337|0.500000| |3.474344|3.550462|3.012558|2.842705|3.071344|3.644417|4.022247|6.245874|5.703959|11.167427|5.316263|3.894077|4.668615|3.707208|4.264640|3.415809|6.012515|6.612113|7.036866|0.226391|8.923312|17.726011|8.945898|5.674734|4.957145|5.657666|31.623723|19.734664|2.290237|1.993414|1.861810|1.664109|1.584880|1.660794|1.857091|4.320436|3.138959|0.114191|0.087609|0.085017|0.075556|0.069638|0.077806|0.102974|0.116169|0.080960|0.500000| |3.495710|3.355572|2.974169|2.713848|2.729405|3.007862|3.376321|4.794371|3.713834|6.707491|3.489095|2.848802|3.551428|2.765618|3.348797|2.661456|4.365253|4.536153|4.087909|0.114094|5.628376|8.892513|17.750482|8.933041|5.640855|4.957891|53.749892|16.419034|1.949833|1.747451|1.625897|1.484140|1.443342|1.524186|1.678126|3.959841|2.445819|0.117792|0.085065|0.091197|0.078445|0.068249|0.068810|0.080015|0.094571|0.063840|0.215362|0.500000| |3.698349|3.036891|2.573640|2.235879|2.199066|2.461414|2.936379|4.546420|3.306512|5.215335|3.632362|3.290429|4.433150|3.441034|4.227639|3.217364|4.921374|5.221845|4.071100|0.096490|5.626684|4.958838|5.644116|8.918208|17.747239|8.907023|53.817523|19.436172|2.392108|2.098503|1.858295|1.680729|1.674667|1.841342|2.078917|5.198789|2.787298|0.126929|0.100727|0.096609|0.070125|0.056259|0.054909|0.065206|0.102771|0.079843|0.107636|0.124236|0.500000| |3.673949|3.178921|2.598438|2.306091|2.365888|2.774313|3.330869|5.720964|4.480043|6.651101|5.856073|5.327732|7.547046|6.128463|6.764702|4.920801|7.772610|9.524317|6.931018|0.140995|8.892537|5.655592|4.955579|5.674402|8.976443|17.719250|31.663305|25.743354|3.122345|2.569517|2.235775|1.955944|1.907300|2.097886|2.451429|6.106120|3.978195|0.122496|0.105053|0.089386|0.068049|0.057027|0.059149|0.075917|0.132404|0.124727|0.124150|0.107613|0.215973|0.500000| |1.733087|1.678391|1.499362|1.438373|1.523123|1.712065|1.816325|2.852640|2.336292|3.957759|2.837390|3.057694|5.230134|4.705873|9.276332|6.526873|6.231078|5.494174|3.102849|0.082364|2.703021|2.332603|2.076175|2.074252|2.319744|2.689115|14.322636|56.346849|17.647459|8.900019|7.060562|4.698913|3.971235|4.213628|5.691556|11.378418|2.648279|0.051235|0.049770|0.044372|0.039413|0.036966|0.040465|0.049740|0.059750|0.110306|0.062940|0.052522|0.062420|0.082513|0.500000| |1.815420|1.720117|1.529157|1.447209|1.512892|1.696505|1.831710|2.883310|2.315056|3.846234|2.827600|3.046821|5.273422|4.751233|9.427020|6.578248|6.253775|5.526285|3.110788|0.079650|2.834980|2.406834|2.181676|2.244779|2.579017|2.967296|15.547275|56.358900|17.681416|8.874540|5.630011|4.196764|3.974037|4.728504|7.143520|17.413476|2.622950|0.054063|0.052435|0.046671|0.040500|0.037174|0.039848|0.048559|0.061553|0.109823|0.063226|0.054595|0.070992|0.093957|0.302550|0.500000| |1.441199|1.411308|1.285182|1.247214|1.317966|1.455221|1.515628|2.312830|1.878747|3.276093|2.167005|2.248062|3.550351|3.028215|5.078762|3.995440|4.468404|3.884141|2.375459|0.065654|2.142241|1.941006|1.764442|1.744630|1.885078|2.101788|12.390255|38.595273|6.993786|8.947328|17.709681|8.929450|5.652167|4.958026|5.699424|9.612770|2.009767|0.042357|0.040859|0.037387|0.033965|0.032405|0.035427|0.042293|0.047721|0.073545|0.053352|0.045705|0.050807|0.061972|0.210749|0.142792|0.500000| |1.230809|1.203280|1.109886|1.079236|1.130159|1.229200|1.274485|1.908238|1.520924|2.664251|1.705494|1.752200|2.682855|2.207953|3.505575|2.733133|3.252313|2.891836|1.847158|0.051134|1.724103|1.599120|1.490678|1.485353|1.583309|1.712823|10.840619|24.887862|4.082679|5.621478|8.924837|17.727765|8.904126|5.645037|4.992037|8.326737|1.603032|0.035981|0.034780|0.032317|0.029582|0.028289|0.030507|0.035438|0.039389|0.055504|0.043924|0.039139|0.043216|0.049916|0.111451|0.096674|0.215543|0.500000| |1.182722|1.142674|1.056437|1.019864|1.056575|1.142512|1.194233|1.779129|1.396999|2.425495|1.559278|1.600015|2.440937|1.990273|3.126653|2.424797|2.917328|2.613025|1.685078|0.045974|1.616047|1.501403|1.426190|1.446856|1.548668|1.644004|10.738091|21.766483|3.541392|4.920223|5.648461|8.902516|17.723197|8.938571|5.682295|9.626384|1.470348|0.034606|0.033472|0.031294|0.028377|0.026808|0.028403|0.032593|0.037048|0.050378|0.040696|0.037451|0.042978|0.048082|0.090407|0.090495|0.124180|0.214274|0.500000| |1.303842|1.240801|1.139129|1.087734|1.119378|1.214754|1.287221|1.931054|1.505602|2.576768|1.700337|1.752320|2.709579|2.223887|3.536757|2.732188|3.239187|2.896303|1.845594|0.049329|1.798794|1.647117|1.576279|1.631794|1.779629|1.880088|12.117038|24.622036|4.105289|5.629490|4.961108|5.627306|8.842023|17.741374|8.981511|16.851031|1.596916|0.038369|0.037080|0.034525|0.030705|0.028497|0.029849|0.034393|0.040693|0.055767|0.043867|0.040951|0.050181|0.055845|0.097455|0.112922|0.107652|0.123635|0.212994|0.500000| |3.650522|3.536605|2.885913|2.651728|2.844143|3.466754|4.034703|7.187816|4.998469|6.965902|5.906642|8.906111|9.582974|4.719264|5.139678|3.129549|4.318673|5.514516|4.181695|0.099986|3.596319|2.991799|2.617018|2.622104|2.994741|3.593452|17.521099|17.473938|2.447679|2.056640|1.880574|1.659585|1.584324|1.681925|1.912125|4.538971|17.538297|0.100640|0.118270|0.085710|0.072724|0.064589|0.071311|0.098113|0.171138|0.199270|0.079088|0.064752|0.079147|0.111004|0.071088|0.072472|0.053785|0.043426|0.040429|0.044461|0.500000| |2.981657|3.061438|2.584427|2.482491|2.764265|3.384631|3.646792|6.305447|4.958252|7.396427|5.876694|8.949471|9.828364|4.910060|5.385226|3.254787|4.454663|5.660884|4.204525|0.106226|3.355660|2.850225|2.436739|2.363429|2.622450|3.157443|15.822138|18.124721|2.548878|2.131047|1.984769|1.737403|1.629756|1.704213|1.935717|4.487716|17.543310|0.082963|0.090879|0.071315|0.064495|0.060977|0.071387|0.101883|0.132480|0.217120|0.078245|0.061159|0.068215|0.094856|0.076394|0.073471|0.057902|0.045823|0.041500|0.044534|0.301735|0.500000| 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