Version2.1 2020-08-30T17:19:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1CCc2c(cc(s2)C(=O)NNC(=O)c3c[nH]nc3c4ccccc4)C1 C08709818 RHF 6-31G(d) (6D,7F) C[C@@H]1CCc2c(cc(s2)C(=O)NNC(=O)c3c[nH]nc3c4ccccc4)C1 C01[X(C20H20N4O2S1)] 135 C1 449 C[C@@H]1CCc2c(C1)cc(s2)C(=O)NNC(=O)c1c[nH]nc1c1ccccc1 C[C@@H]1CCc2c(C1)cc(s2)C(=O)NNC(=O)c1c[nH]nc1c1ccccc1 C[C@@H]1CCc2sc(cc2C1)C(=O)NNC(=O)c3c[nH]nc3c4ccccc4 InChIKey=REDAGKGITIMJDP-GFCCVEGCSA-N InChI=1S/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1 InChI=1/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1/f/h21,23-24H C[C@@H]1CCc2c(cc(s2)C(=O)NNC(=O)c3c[nH]nc3c4ccccc4)C1 C01[X(C20H20N4O2S1)] 135 C01 449 C[C@@H]1CCc2c(C1)cc(s2)C(=O)NNC(=O)c1c[nH]nc1c1ccccc1 C[C@@H]1CCC2=[C]([CH]=C(S2)C(=O)NNC(=O)[C]2[CH][NH][N][C]2[C]2[CH][CH][CH][CH][CH]2)C1 C[C@@H]1CCc2sc(cc2C1)C(=O)NNC(=O)[C]3[CH]N[N][C]3[C]4[CH][CH][CH][CH][CH]4 InChIKey=REDAGKGITIMJDP-GFCCVEGCSA-N InChI=1S/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1 InChI=1/C20H20N4O2S/c1-12-7-8-16-14(9-12)10-17(27-16)20(26)24-23-19(25)15-11-21-22-18(15)13-5-3-2-4-6-13/h2-6,10-12H,7-9H2,1H3,(H,21,22)(H,23,25)(H,24,26)/t12-/m1/s1/f/h21,23-24H 2422.8964939096 -1534.0330205 1-A 16926.5104 100 349 449 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97415 -20.53961 -20.53519 -15.65712 -15.62013 -15.61953 -15.59203 -11.36194 -11.36185 -11.29673 -11.27338 -11.27082 -11.26495 -11.24675 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3924.7438 4.8286 5.5595 5.1937 6.8501 4.7197 4.4790 6.5167 7.3656 5.8423 5.1468 4.7377 5.4081 2.7879 5.8327 5.2848 2.5645 1.1181 3.3231 4.2736 3.4270 5.7078 3.6601 5.0150 5.1592 3.7364 6.1333 2.9402 2.8412 3.8446 2.8292 1.9299 4.1001 5.3803 4.7299 1.7984 3.4483 1.6830 4.0725 3.8915 6.4147 3.4337 2.3846 5.9737 2.0560 5.0577 3.9451 5.7099 2.9254 2.0967 3.1586 3.9657 1.9767 1.2824 4.6938 1.8178 1.4867 1.8893 6.1213 1.5180 1.3974 1.4218 3.5067 5.9135 5.1037 2.1256 1.4202 1.3362 2.3033 3.7471 2.5832 2.9327 1.7514 2.6066 2.1166 1.8265 2.3360 1.3901 2.1603 1.8934 1.8595 1.1636 3.2505 1.8146 1.2851 4.0521 1.2851 1.6603 2.4728 1.3010 2.1356 1.9392 1.7910 3.3773 1.4737 1.7402 1.8833 1.4189 2.2468 2.1303 1.1468 1.0977 1.9398 1.0722 1.0523 1.0917 2.4582 5.1620 2.8577 4.3037 1.5601 5.3407 6.6735 5.2468 11.1615 10.7937 1.0816 1.0681 1.0467 1.0666 1.0573 1.0979 1.0943 1.1049 1.1023 1.1029 1.0869 1.0918 1.0965 1.0950 1.0950 1.0936 1.1004 1.0799 1.0776 1.0831 0.0006 0.0008 0.0020 0.0052 0.0056 0.0131 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9.4156 3.0664 0.6395 0.2520 0.2957 15.2581 12.2496 0.3828 8.3858 6.3080 12.8749 11.0158 0.5195 0.5893 11.7679 2.1280 6.6343 22.7861 5.5046 12.2915 18.2278 91.1140 66.1447 115.2751 0.2744 0.2538 0.2642 9.3151 15.4940 8.2895 29.8413 3.8481 41.9372 46.9824 41.7267 0.8206 4.9824 22.9213 14.2045 1.4602 44.8111 0.1329 13.1337 0.1103 0.9526 6.7400 0.7370 10.6905 1.2074 6.0047 28.6440 0.6447 7.5027 3.7082 21.1377 30.6600 12.4786 122.6351 2.8030 17.2544 1.9836 0.3824 13.4538 1.5172 6.6610 12.4853 174.3912 2.4426 109.4898 54.4071 8.0828 59.8846 2.7438 6.1676 123.3476 0.6506 48.4470 1.6528 7.8205 49.1237 6.0517 17.6299 1.1494 1.1229 17.8599 55.9850 2.6023 0.7876 145.8626 1.4331 6.7889 3.9558 110.7067 253.7815 54.2239 57.8562 90.0922 3.8537 29.5703 0.1415 414.3889 166.5028 2.5408 26.3724 12.7712 30.2684 78.8358 28.9281 36.9732 27.8916 78.6130 58.1757 0.2827 25.7528 43.3239 10.3211 0.2627 1.6653 0.2974 13.0991 71.0013 164.2147 2.8849 2.3858 1.5319 1.6741 6.7167 0.5787 1.0066 1.7319 1.9418 1.3511 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6 6 7 1 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 5106.9817 26056.6827 29708.9445 0.99997 -0.00752 0.00102 0.00752 0.99997 0.00309 -0.00104 -0.00308 0.99999 1 0.01696 0.00332 0.00292 0.35339 0.06926 0.06075 20.91 23.04 36.89 51.86 64.73 101.54 136.49 145.74 153.75 183.78 207.24 220.67 288.90 305.75 319.81 355.80 368.01 411.43 453.81 463.45 504.52 509.96 514.25 537.65 617.41 634.86 657.71 674.87 702.75 717.13 745.44 764.66 775.63 801.55 832.83 882.72 905.13 941.10 970.75 976.25 1031.83 1044.75 1076.86 1111.82 1127.82 1164.43 1204.32 1234.36 1245.06 1272.83 1347.13 1378.55 1381.49 1401.09 1420.78 1428.41 1457.30 1479.82 1491.27 1503.94 1522.95 1539.23 1568.26 1583.19 1589.71 1596.12 1621.12 1638.00 1666.41 1681.49 1694.44 1707.68 1724.44 1757.64 1769.07 1791.86 1816.27 1840.70 1848.72 1870.00 1883.02 1913.06 1925.28 1971.70 2007.34 2017.69 2048.96 2063.68 2102.95 2117.14 2124.66 2148.19 2168.96 2183.72 2213.85 2247.55 2255.25 2318.94 2328.07 2340.68 2351.32 2357.14 2364.77 2365.75 2369.78 2388.16 2406.25 2427.78 2502.21 2504.82 2568.46 2587.88 2612.38 2817.51 2860.16 4570.12 4582.02 4595.94 4601.41 4605.99 4643.54 4656.76 4668.35 4688.16 4694.62 4825.57 4845.74 4865.38 4890.51 4912.37 4947.14 4975.34 5565.49 5579.49 5646.83 0.405095 0.427416 0.428360 0.349549 -1533.627926 -1533.605605 -1533.604660 -1533.683471 2.643334D-04 MUNgauss RevisionA2.0 retrievium 30-Aug-2020 DUDE C[C@@H]1CCc2c(cc(s2)C(=O)NNC(=O)c3c[nH]nc3c4ccccc4)C1 C08709818 RHF 6-31G(d) (6D,10F) C1 380.130698 |X|Y|Z| 117.755252 50.194503 23.253118 51.606675 24 6 7 16 19 4 1 |36.858105| 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|7.534192|12.404124|0.247827|7.568173|6.297734|7.597087|12.626090|7.286879|5.061284|33.680146|3.741069|6.222367|4.198601|3.507498|2.448300|4.655119|2.085059|1.883785|2.317177|0.043743|2.336514|1.923917|1.958465|1.820409|1.789320|1.883006|2.036239|2.083127|36.858105| |17.528351|8.777207|0.173529|6.831885|4.488895|4.109790|4.598087|3.558966|2.963163|21.406947|2.443881|4.168577|2.933377|2.566213|1.801392|3.359762|1.596428|1.480319|1.857180|0.035631|1.866560|1.499281|1.523462|1.445339|1.434646|1.498511|1.585640|1.600525|6.762629|0.500000| |17.541788|8.774436|0.212034|5.468449|4.050428|3.887251|4.530088|3.597429|2.944249|20.619699|2.451345|4.211441|2.929631|2.582844|1.852709|3.515882|1.639323|1.501444|1.890944|0.036123|1.921981|1.555108|1.605353|1.523171|1.529759|1.620992|1.720800|1.711852|6.920029|0.301522|0.500000| |17.546183|8.775910|0.214466|6.807545|4.553955|3.879054|4.071275|3.167839|2.728041|20.418852|2.265459|3.811788|2.780935|2.444175|1.737026|3.281197|1.538804|1.424725|1.790058|0.034358|1.802851|1.448885|1.477341|1.394296|1.389524|1.465948|1.562949|1.570173|5.477230|0.301446|0.301680|0.500000| |6.781332|8.851258|0.174474|17.510240|8.842060|6.680466|6.176374|4.328134|3.791585|30.909100|2.948448|4.784276|3.581337|3.017447|2.050252|3.794347|1.780377|1.662262|2.047042|0.039208|2.022797|1.628218|1.616447|1.506360|1.465124|1.518938|1.631203|1.689280|6.975436|0.201514|0.139615|0.165302|0.500000| |7.011271|8.805370|0.210753|17.540304|8.854602|5.575665|4.901830|3.587078|3.249064|27.263402|2.594501|4.190308|3.245311|2.773043|1.921585|3.610121|1.674799|1.561732|1.932307|0.037066|1.916818|1.541655|1.539451|1.430510|1.400104|1.466152|1.583389|1.628341|5.501258|0.174664|0.141754|0.208425|0.303071|0.500000| |4.061314|5.486152|0.141255|8.802127|17.547009|8.895340|5.749553|4.335920|4.359582|45.243157|3.324285|5.077343|4.265939|3.482686|2.320593|4.308472|1.974446|1.851974|2.241184|0.042827|2.184524|1.763906|1.718613|1.569540|1.504633|1.560483|1.705629|1.802763|4.862468|0.108632|0.094687|0.107973|0.219521|0.207286|0.500000| |4.489833|6.550015|0.199124|8.811087|17.515859|8.947888|6.068928|4.438635|4.323270|42.323907|3.288791|5.028566|4.202770|3.459744|2.385903|4.578112|2.013350|1.855362|2.253308|0.042815|2.225252|1.815302|1.797118|1.631263|1.578574|1.664346|1.840517|1.926448|5.290572|0.110210|0.106447|0.121676|0.174000|0.219819|0.303759|0.500000| |3.513036|4.348945|0.114565|3.804189|4.039270|5.726018|8.559345|17.749329|8.979773|37.730977|6.914281|12.629413|6.340866|5.153666|3.571695|6.743015|2.914482|2.530407|3.048966|0.056247|3.101246|2.641068|2.691686|2.461825|2.367239|2.461042|2.689413|2.831717|6.495286|0.094453|0.098008|0.082789|0.104028|0.087342|0.098110|0.100942|0.500000| |2.248237|2.724584|0.076832|2.795576|3.446291|4.386739|4.042871|4.900821|7.357668|49.283231|9.301188|10.941353|26.056457|13.042341|6.965966|12.292209|4.645914|4.073091|4.346666|0.078271|4.088833|3.538167|3.164288|2.636917|2.354358|2.400441|2.774653|3.276428|3.076182|0.060049|0.060149|0.057988|0.074629|0.069167|0.093414|0.093756|0.118043|0.500000| |1.857368|2.138797|0.058976|2.145985|2.443776|2.961067|2.974494|3.685809|4.651643|27.112042|7.079787|12.557531|13.093858|26.050452|9.347817|11.033275|7.478786|6.974246|6.626095|0.114268|5.819719|4.990505|3.961971|3.316938|2.773164|2.648903|2.941627|3.619409|2.451648|0.050743|0.050602|0.047777|0.059252|0.053785|0.066885|0.065141|0.100293|0.190716|0.500000| |1.503932|1.691430|0.047223|1.703040|1.911200|2.188532|2.161102|2.497222|2.933223|19.002353|3.704250|6.542425|6.284999|9.166275|6.479873|8.401410|8.568580|17.806001|12.331047|0.210578|8.050005|5.824078|4.036110|3.371088|2.729024|2.543716|2.793166|3.495848|1.864974|0.040981|0.041146|0.039403|0.046743|0.043802|0.052818|0.052190|0.068280|0.117694|0.203452|0.500000| |1.417532|1.541631|0.043328|1.471152|1.566207|1.779257|1.878710|2.174096|2.283691|13.891264|2.708308|5.397504|3.697131|4.356550|3.821918|6.324920|4.823041|4.247452|6.785935|0.121195|9.882101|7.168531|8.920723|17.744004|8.929642|5.649500|4.964582|5.652650|1.723484|0.038464|0.040150|0.036904|0.040210|0.037981|0.041810|0.042943|0.064279|0.069333|0.091279|0.096036|0.500000| |1.407524|1.508416|0.042664|1.413891|1.479304|1.661660|1.778820|2.020584|2.045741|12.526205|2.313435|4.562439|3.054288|3.380200|2.897224|5.166700|3.237241|2.840181|4.204105|0.078374|5.304836|4.134696|5.631235|8.937330|17.712983|8.902851|5.650014|4.950924|1.677386|0.038005|0.040429|0.036701|0.038451|0.036696|0.039090|0.040789|0.060532|0.058492|0.068997|0.068211|0.215622|0.500000| |1.535412|1.648441|0.047420|1.520398|1.588258|1.778814|1.913844|2.148935|2.141671|13.186057|2.350705|4.517466|3.071154|3.284591|2.856387|5.457200|2.971917|2.528810|3.549742|0.065647|4.284522|3.563482|4.932815|5.646557|8.904221|17.710075|8.912398|5.638128|1.821077|0.040861|0.044540|0.040122|0.040768|0.039556|0.041420|0.044360|0.064255|0.060137|0.064698|0.061812|0.124176|0.214456|0.500000| |1.723223|1.896909|0.055587|1.749384|1.868477|2.115641|2.252081|2.543307|2.585793|15.949287|2.838190|5.262422|3.765725|3.993738|3.655221|7.639160|3.580034|2.892936|3.867387|0.069776|4.574400|4.099780|5.641839|4.962338|5.650313|8.916797|17.715180|8.937923|2.089938|0.045205|0.049668|0.045071|0.046178|0.045351|0.048301|0.052964|0.074453|0.075413|0.075212|0.070555|0.107718|0.124112|0.214736|0.500000| |1.743147|1.965860|0.057122|1.862716|2.054548|2.377572|2.468270|2.875396|3.128169|19.110249|3.688096|6.690534|5.234858|5.986002|6.414829|14.564573|6.229192|4.419812|5.577554|0.094877|6.648426|6.959936|8.916914|5.649294|4.957112|5.650204|8.934801|17.792097|2.183456|0.046023|0.049198|0.045482|0.049355|0.047873|0.053761|0.057978|0.081904|0.104434|0.107340|0.102749|0.124274|0.107589|0.124238|0.216182|0.500000| 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