Version2.0 2020-07-30T22:49:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 21-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)nc(s2)c3ccc(o3)CNC(=O)c4cnc5n(c4=O)CCS5 C24890535 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)nc(s2)c3ccc(o3)CNC(=O)c4cnc5n(c4=O)CCS5 C01[X(C19H14N4O3S2)] 120 C1 456 O=C(c1cnc2n(c1=O)CCS2)NCc1ccc(o1)c1nc2c(s1)cccc2 O=C(c1cnc2n(c1=O)CCS2)NCc1ccc(o1)c1nc2c(s1)cccc2 O=C(NCc1oc(cc1)c2sc3ccccc3n2)C4=CN=C5SCCN5C4=O InChIKey=ZSVAJDOXGKACRM-UHFFFAOYSA-N InChI=1S/C19H14N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-6,10H,7-9H2,(H,20,24) InChI=1/C19H14N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-6,10H,7-9H2,(H,20,24)/f/h20H c1ccc2c(c1)nc(s2)c3ccc(o3)CNC(=O)c4cnc5n(c4=O)CCS5 C01[X(C19H14N4O3S2)] 120 C01 456 O=C(c1cnc2n(c1=O)CCS2)NCc1ccc(o1)c1nc2c(s1)cccc2 O=C([C]1[CH][N][C]2N(C1=O)CCS2)NCC1=[CH][CH]=C(O1)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 O=C(NCc1oc(cc1)C2=N[C]3[CH][CH][CH][CH][C]3S2)[C]4[CH][N][C]5SCCN5C4=O InChIKey=ZSVAJDOXGKACRM-UHFFFAOYSA-N InChI=1S/C19H14N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-6,10H,7-9H2,(H,20,24) InChI=1/C19H14N4O3S2/c24-16(12-10-21-19-23(18(12)25)7-8-27-19)20-9-11-5-6-14(26-11)17-22-13-3-1-2-4-15(13)28-17/h1-6,10H,7-9H2,(H,20,24)/f/h20H 2648.9630543393 -1965.0952967 1-A 18923.1848 106 350 456 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.99105 -91.97439 -20.62945 -20.55454 -20.51682 -15.65925 -15.58164 -15.57604 -15.56678 -11.39180 -11.38636 -11.35231 -11.32220 -11.31286 -11.31155 -11.30288 -11.29630 -11.29074 -11.27196 -11.26930 -11.26670 -11.24984 -11.24484 -11.23887 -11.23707 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42.7375 35.9173 21.2662 5.3632 78.8805 52.9314 133.0509 17.1100 9.9952 149.7774 243.8313 24.3110 1756.9385 874.2451 31.0220 37.0061 897.1428 10.9738 4.6830 103.8142 67.5705 120.6038 91.1126 53.4709 60.8638 50.5052 130.9636 168.6389 190.3130 61.1141 63.5638 104.3257 32.2831 0.7417 0.7482 0.7468 0.7381 0.7117 0.7500 0.7387 0.7370 0.7436 0.5587 0.7483 0.7405 0.2789 0.6837 0.6884 0.7246 0.5527 0.6091 0.6809 0.5092 0.2352 0.4240 0.6240 0.4588 0.6977 0.7408 0.6769 0.7041 0.6031 0.3306 0.6310 0.6911 0.7410 0.7208 0.6197 0.7492 0.4662 0.1895 0.5510 0.2855 0.7492 0.1174 0.1610 0.2070 0.7488 0.2916 0.1673 0.6948 0.7156 0.7425 0.2421 0.6939 0.7479 0.7498 0.2067 0.7330 0.4069 0.7309 0.2696 0.7249 0.4305 0.7385 0.7214 0.2336 0.2246 0.6262 0.7403 0.5681 0.6166 0.2213 0.6885 0.3042 0.4989 0.4188 0.4150 0.3457 0.1321 0.5362 0.1847 0.2564 0.4993 0.2587 0.4249 0.3128 0.3537 0.6956 0.5212 0.1207 0.4434 0.5429 0.5597 0.3688 0.5019 0.3081 0.6873 0.6876 0.4192 0.2735 0.4886 0.3407 0.2704 0.5255 0.6080 0.3495 0.2003 0.7418 0.1232 0.1621 0.1516 0.5101 0.5382 0.6014 0.7414 0.6792 0.2268 0.1313 0.6815 0.3412 0.1988 0.1307 0.8517 0.8560 0.8551 0.8493 0.8316 0.8571 0.8497 0.8486 0.8529 0.7169 0.8561 0.8509 0.4362 0.8121 0.8155 0.8403 0.7119 0.7570 0.8102 0.6748 0.3809 0.5955 0.7685 0.6290 0.8220 0.8511 0.8073 0.8264 0.7524 0.4969 0.7738 0.8173 0.8512 0.8378 0.7652 0.8566 0.6359 0.3186 0.7105 0.4442 0.8566 0.2101 0.2774 0.3430 0.8563 0.4515 0.2866 0.8199 0.8342 0.8522 0.3899 0.8193 0.8558 0.8570 0.3425 0.8460 0.5784 0.8445 0.4247 0.8405 0.6019 0.8496 0.8382 0.3787 0.3669 0.7701 0.8508 0.7246 0.7629 0.3624 0.8155 0.4665 0.6657 0.5904 0.5866 0.5138 0.2334 0.6981 0.3118 0.4081 0.6661 0.4111 0.5964 0.4765 0.5226 0.8204 0.6853 0.2154 0.6144 0.7037 0.7177 0.5388 0.6683 0.4711 0.8147 0.8149 0.5907 0.4296 0.6565 0.5082 0.4257 0.6889 0.7562 0.5180 0.3338 0.8518 0.2193 0.2790 0.2632 0.6756 0.6998 0.7511 0.8515 0.8090 0.3697 0.2321 0.8106 0.5088 0.3317 0.2311 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 6 6 6 6 6 6 7 6 16 6 6 6 6 8 6 7 6 8 6 6 7 6 7 6 8 6 6 16 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 14.00307 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 31.97207 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 6730.0079 29912.2351 34202.1413 1.00000 -0.00135 -0.00247 0.00132 0.99996 -0.00934 0.00248 0.00934 0.99995 1 0.01287 0.00290 0.00253 0.26816 0.06033 0.05277 11.02 22.17 27.13 49.64 82.71 99.79 102.31 125.55 186.01 207.96 222.58 235.81 286.70 301.39 350.52 366.92 398.36 450.58 469.04 476.45 524.00 532.41 565.16 602.72 682.01 688.78 696.68 702.58 753.30 791.23 799.75 854.70 879.58 925.76 937.54 954.66 1004.21 1044.78 1076.53 1077.75 1081.95 1095.91 1111.82 1118.24 1174.73 1181.49 1216.53 1221.59 1232.57 1281.16 1313.84 1325.37 1350.69 1404.21 1412.27 1425.60 1449.13 1527.49 1544.04 1544.69 1554.79 1603.14 1603.45 1608.29 1621.30 1643.32 1650.07 1658.86 1677.54 1710.38 1762.64 1802.02 1806.54 1877.64 1905.45 1919.71 1937.59 1947.39 1955.17 1980.04 1984.82 2015.53 2042.70 2054.47 2064.38 2073.15 2111.92 2153.57 2198.76 2245.77 2263.26 2325.81 2326.33 2336.15 2357.80 2395.24 2441.49 2460.70 2502.68 2530.45 2540.81 2585.31 2588.99 2634.54 2728.23 2782.04 4687.65 4695.57 4709.07 4794.61 4800.80 4821.84 4838.95 4858.63 4876.78 4891.39 4946.91 4947.11 4975.12 5542.76 0.334000 0.355409 0.356353 0.277851 -1964.761297 -1964.739888 -1964.738943 -1964.817446 2.633004D-04 MUNgauss RevisionA2.0 retrievium 30-Jul-2020 DUDE c1ccc2c(c1)nc(s2)c3ccc(o3)CNC(=O)c4cnc5n(c4=O)CCS5 C24890535 RHF 6-31G(d) (6D,10F) C1 410.050734 |X|Y|Z| 122.590453 55.686516 28.173688 57.723164 26 6 7 8 16 19 4 1 2 |36.858105| |13.629883|36.858105| |7.886732|13.808415|36.858105| |6.928505|8.026892|13.722260|36.858105| |7.987303|6.885459|7.847764|13.675973|36.858105| |13.830364|7.891884|6.774371|7.904091|13.676427|36.858105| |5.166878|4.594354|5.226529|8.113857|13.765212|7.742869|53.358707| |4.171051|4.061001|4.971947|7.788790|8.687742|5.412394|20.412089|36.858105| |4.255475|4.691546|6.710398|10.908565|7.431836|4.883470|10.025222|10.795037|388.023441| |3.185334|3.099520|3.631579|4.919644|5.298284|3.929994|10.763157|13.088267|48.505138|36.858105| |2.676503|2.681282|3.152452|4.015143|4.007270|3.135856|7.020778|7.433471|41.227170|14.143612|36.858105| |2.323680|2.284708|2.588341|3.165390|3.276860|2.706407|5.660472|5.200632|28.980146|8.583424|13.300470|36.858105| |2.442157|2.333839|2.586315|3.185779|3.484327|2.916892|6.302003|5.390150|27.348698|8.780842|8.597635|14.173981|36.858105| |2.942889|2.763054|3.079618|3.969356|4.573965|3.669290|9.277948|7.948440|33.689916|14.164219|8.632766|8.634864|14.190172|73.516695| |2.180822|2.055506|2.214773|2.640131|2.925953|2.575197|5.057564|3.963346|21.315043|5.341144|5.146088|7.313101|12.732123|14.012368|36.858105| |2.116614|1.982316|2.110638|2.484898|2.768599|2.487234|4.684066|3.557882|19.550415|4.482939|4.239939|5.440264|7.742238|10.953256|13.166988|53.358707| |1.911706|1.816503|1.939143|2.246540|2.436726|2.198935|3.985918|3.082862|17.826818|3.808104|3.830634|4.902283|5.896933|8.350230|7.842813|19.283592|36.858105| |1.789919|1.724473|1.856470|2.138215|2.269138|2.034119|3.665021|2.907305|17.312287|3.636337|3.892848|5.209288|5.636665|7.579881|6.921843|11.568337|15.782181|73.516695| |1.830103|1.732985|1.827190|2.083607|2.260639|2.083339|3.599107|2.715122|16.103684|3.167155|3.118122|3.670674|4.213361|6.637789|5.039250|10.692946|12.721714|14.420253|36.858105| |1.656756|1.587334|1.675215|1.883444|2.003987|1.854021|3.117796|2.375029|14.600497|2.728478|2.764700|3.202317|3.452984|5.456352|3.911975|7.122806|7.798879|12.370084|14.044301|36.858105| |1.560601|1.495658|1.564689|1.735387|1.840199|1.727076|2.806027|2.110865|13.227868|2.352781|2.360677|2.638365|2.812027|4.608174|3.101234|5.365639|5.094822|8.273071|7.894566|14.021488|53.358707| |1.608525|1.527250|1.581986|1.749536|1.875672|1.782611|2.846343|2.101281|13.090918|2.298934|2.251445|2.469900|2.684895|4.530833|2.962794|5.169587|4.553992|7.007239|7.075726|8.547354|20.272281|36.858105| |1.761851|1.650989|1.701223|1.896759|2.071321|1.977851|3.178220|2.307214|14.041696|2.516584|2.401841|2.629612|2.956294|5.082284|3.319632|6.040256|5.022943|7.178029|8.033786|7.208156|11.101930|14.107520|53.358707| |1.915058|1.785886|1.854610|2.105254|2.327533|2.189600|3.676833|2.677938|15.774527|3.002714|2.833626|3.182273|3.730202|6.318858|4.368528|8.887615|7.322768|9.205767|13.138055|7.899419|9.130663|7.922642|18.616650|36.858105| |2.094958|1.921144|1.978490|2.261979|2.562812|2.433778|4.097593|2.899474|16.642041|3.204715|2.912026|3.217579|3.919623|6.948519|4.622655|9.289689|6.263933|7.993131|7.974268|5.357331|6.417438|5.473731|11.569624|15.798811|73.516695| |1.773210|1.646754|1.672169|1.843659|2.026894|1.977782|3.052410|2.168657|13.315781|2.294308|2.154254|2.295923|2.573468|4.574896|2.827028|4.871458|3.757589|5.565552|5.085608|4.650574|7.181921|7.965896|17.734271|7.676146|12.388291|36.858105| |1.564944|1.467283|1.486765|1.617061|1.750951|1.716344|2.593700|1.857880|11.682561|1.955924|1.867911|1.984891|2.172908|3.823516|2.367022|3.923851|3.089383|4.801311|4.029719|4.058235|6.814304|7.456468|10.850771|5.144032|8.121883|12.461759|36.858105| |1.479107|1.407267|1.443389|1.570207|1.672417|1.614197|2.480742|1.815387|11.563528|1.936915|1.892690|2.026694|2.169144|3.736297|2.339573|3.862834|3.210013|5.154102|4.290316|4.887767|9.709659|10.859370|10.029360|4.847067|7.042439|7.100127|10.454063|388.023441| |17.720719|8.897384|5.634626|4.981145|5.665336|8.959189|5.665554|3.429356|24.407685|2.746647|2.347110|2.083675|2.200532|4.628354|2.006711|2.673632|1.781252|2.960212|1.721757|1.564310|2.021270|1.539298|2.295528|1.816202|3.537243|1.716202|1.523757|10.164471|0.500000| |8.887623|17.720753|8.959545|5.683714|4.958834|5.635123|4.966060|3.323324|27.340940|2.651614|2.353209|2.035119|2.065347|4.252638|1.842123|2.428811|1.651108|2.800429|1.585686|1.465228|1.892271|1.419648|2.075439|1.633167|3.102832|1.527469|1.374464|9.390277|0.215400|0.500000| |5.614552|8.904096|17.727801|8.859281|5.597483|4.901391|5.764636|4.287464|43.932334|3.304056|2.991160|2.456671|2.402356|4.951720|2.059747|2.669104|1.825429|3.141471|1.721298|1.595336|2.033533|1.501461|2.175512|1.731125|3.245069|1.565246|1.404265|9.783302|0.123898|0.215101|0.500000| 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|2.240273|2.082458|2.215881|2.633956|2.980024|2.666202|5.153421|3.871689|20.636886|4.933631|4.488959|5.712945|9.008961|13.028750|17.591852|12.601824|5.843517|9.090863|4.271128|3.371343|3.779006|2.718771|4.203830|3.983926|7.870901|2.716580|2.277611|15.628894|0.057574|0.051779|0.056786|0.077787|0.100079|0.137609|0.500000| |1.963234|1.872257|2.018547|2.366441|2.561300|2.272974|4.279348|3.394156|19.226674|4.461727|4.644856|6.852643|9.030419|10.297015|17.664451|12.568634|7.398922|13.749389|4.718764|3.864036|4.142780|2.835953|4.188619|3.913517|7.023297|2.603705|2.236193|16.011735|0.050457|0.047062|0.052796|0.064668|0.105468|0.189440|0.301553|0.500000| |2.232545|2.059022|2.165889|2.548924|2.904715|2.650577|4.922960|3.589815|19.478891|4.309755|3.867711|4.589428|6.387343|10.563963|8.965320|26.018626|9.414697|10.871730|7.470275|4.893868|5.285992|3.944218|6.675811|7.618431|16.814779|4.052107|3.132585|21.079314|0.057807|0.051337|0.055357|0.078186|0.088991|0.113249|0.225087|0.180542|0.500000| |1.592233|1.539121|1.635802|1.836965|1.930758|1.773018|2.997890|2.321335|14.452073|2.699775|2.817805|3.321864|3.456754|5.313851|3.859677|6.599902|7.339710|14.206990|9.094787|17.771062|12.557323|5.986175|6.981032|5.624517|7.591932|3.687950|3.341651|28.619248|0.041646|0.039543|0.043565|0.050092|0.071605|0.096654|0.090892|0.110355|0.119945|0.500000| |1.898681|1.759693|1.783238|1.965032|2.164753|2.118191|3.239194|2.286964|14.077917|2.383536|2.216618|2.318470|2.585574|4.694289|2.758045|4.679525|3.549793|5.296772|4.619832|4.211459|6.340885|6.472811|12.450100|6.631995|11.430353|17.597844|8.757765|42.930828|0.051000|0.045261|0.046231|0.062274|0.056413|0.060866|0.073478|0.069752|0.108657|0.095065|0.500000| |1.806286|1.660741|1.674814|1.848441|2.055961|2.025516|3.104278|2.175880|13.224093|2.292973|2.128106|2.271262|2.586946|4.636708|2.890671|4.956538|3.658161|5.370212|4.702922|4.102299|5.950178|5.924773|12.451274|7.161678|13.500805|17.678406|8.743311|37.577281|0.048793|0.042730|0.043321|0.060372|0.053689|0.059840|0.078977|0.073416|0.117648|0.092718|0.301719|0.500000| |1.551377|1.454450|1.464809|1.580237|1.706974|1.687941|2.496904|1.779094|11.303370|1.846571|1.757714|1.841692|2.001387|3.566155|2.143050|3.475271|2.691410|4.239788|3.371167|3.385645|5.524246|5.512207|7.881270|4.173088|6.905341|8.766653|17.645163|56.209649|0.042185|0.038008|0.038462|0.049255|0.045570|0.049453|0.057626|0.056139|0.077008|0.079846|0.221869|0.192778|0.500000| 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