Version2.0 2020-07-31T13:10:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)c2nnc(o2)CCCC(=O)NCc3[nH]nc(n3)c4cccs4 C66427999 RHF 6-31G(d) (6D,7F) c1ccc(cc1)c2nnc(o2)CCCC(=O)NCc3[nH]nc(n3)c4cccs4 C01[X(C19H18N6O2S1)] 132 C1 460 O=C(NCc1[nH]nc(n1)c1cccs1)CCCc1nnc(o1)c1ccccc1 O=C(NCc1[nH]nc(n1)c1cccs1)CCCc1nnc(o1)c1ccccc1 O=C(CCCc1oc(nn1)c2ccccc2)NCc3[nH]nc(n3)c4sccc4 InChIKey=DFAISPUTENFISV-UHFFFAOYSA-N InChI=1S/C19H18N6O2S/c26-16(20-12-15-21-18(24-22-15)14-8-5-11-28-14)9-4-10-17-23-25-19(27-17)13-6-2-1-3-7-13/h1-3,5-8,11H,4,9-10,12H2,(H,20,26)(H,21,22,24) InChI=1/C19H18N6O2S/c26-16(20-12-15-21-18(24-22-15)14-8-5-11-28-14)9-4-10-17-23-25-19(27-17)13-6-2-1-3-7-13/h1-3,5-8,11H,4,9-10,12H2,(H,20,26)(H,21,22,24)/f/h20,22H c1ccc(cc1)c2nnc(o2)CCCC(=O)NCc3[nH]nc(n3)c4cccs4 C01[X(C19H18N6O2S1)] 132 C01 460 O=C(NCc1[nH]nc(n1)c1cccs1)CCCc1nnc(o1)c1ccccc1 O=C(NC[C]1[NH][N][C]([N]1)C1=[CH][CH]=[CH]S1)CCCc1nnc(o1)[C]1[CH][CH][CH][CH][CH]1 O=C(CCCc1oc(nn1)[C]2[CH][CH][CH][CH][CH]2)NC[C]3[N][C]([N]N3)c4sccc4 InChIKey=DFAISPUTENFISV-UHFFFAOYSA-N InChI=1S/C19H18N6O2S/c26-16(20-12-15-21-18(24-22-15)14-8-5-11-28-14)9-4-10-17-23-25-19(27-17)13-6-2-1-3-7-13/h1-3,5-8,11H,4,9-10,12H2,(H,20,26)(H,21,22,24) InChI=1/C19H18N6O2S/c26-16(20-12-15-21-18(24-22-15)14-8-5-11-28-14)9-4-10-17-23-25-19(27-17)13-6-2-1-3-7-13/h1-3,5-8,11H,4,9-10,12H2,(H,20,26)(H,21,22,24)/f/h20,22H 2343.5326409489 -1603.9048482 1-A 27744.6902 103 357 460 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.97230 -20.65564 -20.53148 -15.66572 -15.60329 -15.59527 -15.58567 -15.58368 -15.57034 -11.35501 -11.33850 -11.33828 -11.33536 -11.31056 -11.29987 -11.27083 -11.26371 -11.25850 -11.25413 -11.24821 -11.24670 -11.24408 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0.1170 11.9214 61.1370 7.2469 9.6983 4.1211 1.1844 119.5587 0.6285 10.0498 0.0794 2.0646 5.8046 9.3332 33.5844 19.8591 2.8250 53.1696 8.2429 70.7781 1.6249 10.5820 33.6012 15.2359 3.4181 27.2321 4.4355 0.0390 3.4890 5.4568 0.9092 2.7606 5.7253 1.9940 0.4201 13.3382 0.0570 9.3371 0.0731 11.5453 5.4029 0.0835 10.7755 35.7805 15.0979 25.4725 0.0700 2.1284 7.2022 22.3817 4.1283 12.4867 2.2680 18.6239 6.2656 4.0826 40.6297 48.8804 2.4618 24.5920 30.0892 13.3752 43.1791 1.5018 9.7027 99.4370 0.3700 58.5612 26.4870 48.7686 3.3359 25.9471 6.9457 25.7117 2.4601 78.8562 5.4104 28.1948 29.1053 633.2409 85.6502 24.8913 89.7197 29.8855 20.3525 101.5191 58.0542 281.7750 10.5579 11.7492 17.1704 32.9370 21.6291 17.5378 1.9199 22.5775 0.0299 15.3999 33.4211 11.3044 9.3721 4.0034 2.1991 3.2268 114.2418 143.1751 0.4848 8.2768 1.0043 8.0716 1.2721 1.7277 1.3325 0.3073 0.0659 1.1769 0.4168 2.4442 0.4638 0.1828 0.1292 0.6605 2.2533 1.9164 1.4780 2.1702 1.2045 2.2151 2.6601 1.9322 0.1539 0.6443 0.0525 1.0722 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12.00000 15.99491 14.00307 12.00000 12.00000 14.00307 1.00783 14.00307 12.00000 14.00307 12.00000 12.00000 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 1.00783 1.00783 1.00783 3679.7278 48695.5012 51759.3441 1.00000 0.00262 0.00066 -0.00262 1.00000 -0.00128 -0.00066 0.00128 1.00000 1 0.02354 0.00178 0.00167 0.49046 0.03706 0.03487 5.70 17.27 20.91 37.19 45.35 53.77 65.53 81.25 110.94 129.65 151.56 165.91 173.78 195.97 243.82 285.25 299.38 354.94 363.22 435.23 467.80 515.28 533.70 545.96 561.75 623.44 650.49 676.84 709.64 754.40 781.81 793.83 820.37 827.91 903.62 949.96 973.77 1005.34 1050.15 1073.49 1089.71 1102.08 1116.87 1151.46 1166.60 1169.93 1169.97 1205.97 1225.13 1251.42 1268.58 1328.45 1355.59 1385.13 1426.07 1508.56 1517.97 1529.11 1539.67 1546.71 1569.08 1589.98 1600.51 1612.33 1619.41 1621.68 1624.36 1630.75 1632.18 1662.02 1673.49 1695.17 1700.93 1708.89 1747.56 1749.77 1767.43 1797.39 1838.74 1850.02 1873.59 1934.35 1936.32 1967.92 1972.49 1995.73 2001.79 2026.07 2060.75 2095.87 2119.84 2134.03 2170.54 2198.73 2211.79 2231.17 2272.01 2294.06 2325.82 2326.48 2336.10 2364.82 2371.43 2387.36 2404.31 2450.08 2490.88 2553.37 2559.76 2564.42 2594.55 2635.08 2650.28 2800.79 4605.55 4624.77 4639.86 4649.45 4666.65 4684.50 4718.74 4755.32 4838.05 4856.87 4873.59 4890.73 4893.32 4900.54 4918.75 4952.01 5580.55 5634.71 0.385083 0.408475 0.409420 0.322950 -1603.519765 -1603.496373 -1603.495429 -1603.581898 2.900184D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1ccc(cc1)c2nnc(o2)CCCC(=O)NCc3[nH]nc(n3)c4cccs4 C66427999 RHF 6-31G(d) (6D,10F) C1 394.121196 |X|Y|Z| 17.608682 43.926767 159.703105 49.803112 27 6 7 8 16 19 6 1 1 |36.858105| |13.726126|36.858105| |7.937146|13.790139|36.858105| |6.873221|7.936755|13.684571|36.858105| |7.938932|6.868435|7.911025|13.714743|36.858105| |13.759283|7.933071|6.865678|7.933728|13.754953|36.858105| |4.494731|5.099333|7.725348|12.987738|7.668985|5.078866|36.858105| |3.720834|4.403305|6.464511|7.721652|5.166174|3.917629|15.013589|53.358707| |3.011919|3.371537|4.448187|5.336014|4.172822|3.245327|8.964506|18.780919|53.358707| |3.050635|3.262700|4.177115|5.430727|4.590083|3.445823|9.051973|12.213009|20.484246|36.858105| |3.774302|3.945845|5.172438|7.844246|6.703178|4.507211|14.189029|11.990774|11.992700|14.179666|73.516695| |2.543039|2.637198|3.178822|3.934542|3.639681|2.880765|5.400292|7.219452|10.422443|12.790091|13.853479|36.858105| |2.433385|2.468854|2.893958|3.554650|3.450338|2.785534|4.513483|5.790674|7.330159|7.568779|11.075156|12.417248|36.858105| |2.061439|2.071691|2.358558|2.791345|2.765959|2.329862|3.346615|4.386362|5.351953|4.930234|7.568467|7.529727|12.474066|36.858105| |1.939151|1.923623|2.144118|2.500488|2.534577|2.188950|2.868824|3.718602|4.299523|3.776809|6.222294|4.900959|7.534685|12.545482|36.858105| |2.052880|2.009606|2.220731|2.607414|2.703803|2.344442|2.922904|3.696018|4.134777|3.637512|6.319782|4.404622|6.703384|7.963573|15.841495|73.516695| |1.706173|1.698312|1.873212|2.134662|2.150126|1.895298|2.414618|3.193089|3.661856|3.083096|5.048799|3.868416|5.151622|7.849480|14.123039|15.182671|53.358707| |1.589016|1.570476|1.706732|1.920695|1.954771|1.756149|2.118752|2.790299|3.111522|2.566481|4.325219|3.047435|3.878573|5.040919|7.866709|12.433369|18.025909|36.858105| |1.420228|1.410770|1.525974|1.692673|1.708970|1.550746|1.859406|2.482766|2.762722|2.229549|3.727322|2.614879|3.135697|3.970520|5.186031|8.091701|10.827527|12.709327|36.858105| |1.316919|1.304722|1.398366|1.536248|1.556188|1.429379|1.664871|2.222644|2.436734|1.943168|3.289036|2.220895|2.602782|3.128804|3.908028|6.505610|7.074264|7.614143|14.342223|53.358707| |1.307837|1.290160|1.375180|1.507779|1.536144|1.419553|1.619496|2.150924|2.334703|1.859931|3.184835|2.096993|2.460933|2.883110|3.617151|6.294266|6.176673|6.688385|9.043914|26.086476|0.500000| |1.221391|1.215239|1.300858|1.418396|1.428132|1.316464|1.536924|2.069038|2.269007|1.789470|3.010658|2.035627|2.318895|2.760043|3.251067|5.328182|5.694495|5.239722|8.685342|19.263833|0.259953|53.358707| |1.250464|1.250128|1.347049|1.472605|1.473062|1.348281|1.612414|2.183990|2.424293|1.913376|3.174701|2.211145|2.501757|3.053759|3.510347|5.513737|6.358056|5.353083|9.122322|12.574436|0.176005|20.021876|36.858105| |1.370474|1.370480|1.488051|1.643941|1.643810|1.488514|1.819963|2.458121|2.763268|2.211604|3.637285|2.619585|3.042804|3.904797|4.647512|6.924116|9.415737|7.636874|14.672820|12.082598|0.169886|11.635899|14.002897|53.358707| |1.171720|1.176619|1.266879|1.374989|1.367103|1.255093|1.505369|2.056034|2.282037|1.780135|2.938199|2.042605|2.241362|2.683971|2.922398|4.599704|4.994578|3.878600|5.447977|7.436869|0.120766|10.674334|13.028094|10.475195|36.858105| |1.082960|1.087013|1.163558|1.253641|1.247365|1.153977|1.361156|1.860536|2.044517|1.581964|2.630741|1.785220|1.935395|2.255570|2.433241|3.925824|3.994687|3.132662|4.135023|6.056380|0.105206|8.651251|7.551243|6.926678|14.109920|36.858105| |1.037117|1.044745|1.118442|1.199399|1.187830|1.100253|1.303079|1.791620|1.969146|1.511879|2.504590|1.698156|1.805478|2.080362|2.180262|3.513584|3.486347|2.635499|3.280842|4.596459|0.082258|5.896351|5.098910|5.430659|8.222129|13.308248|36.858105| |1.077638|1.089356|1.172198|1.259574|1.241476|1.143894|1.378834|1.904962|2.112140|1.620428|2.658090|1.836508|1.933124|2.246077|2.303245|3.650825|3.679877|2.682939|3.279981|4.358655|0.077268|5.323297|4.885557|5.625647|7.721042|8.250449|14.147758|36.858105| |1.192687|1.205218|1.306007|1.417380|1.397016|1.275134|1.567601|2.161399|2.428070|1.884848|3.062650|2.186170|2.338040|2.816027|2.903058|4.461759|4.835308|3.436103|4.348087|5.395568|0.091592|6.480894|6.839577|8.349242|10.987594|7.447644|7.453447|11.063145|388.023441| |17.717235|8.907906|5.647475|4.952103|5.646910|8.919627|3.585203|4.197694|3.505404|2.604796|5.552104|2.230719|2.156166|1.862652|1.772019|3.337778|2.143913|1.480971|1.331419|1.691719|0.034395|1.572756|1.178393|1.747254|1.106237|1.027053|0.984319|1.019534|7.980392|0.500000| |8.903764|17.722848|8.943128|5.646375|4.950056|5.643532|4.146173|5.202717|4.081542|2.847276|5.864570|2.346266|2.200647|1.876343|1.751286|3.235188|2.129221|1.454698|1.317767|1.667259|0.033666|1.560334|1.177982|1.747409|1.113664|1.033282|0.996040|1.037395|8.114006|0.214754|0.500000| |5.639430|8.902402|17.745152|8.925498|5.642554|4.950441|7.172373|9.831779|6.456368|4.154204|8.484295|3.137817|2.810073|2.301241|2.077528|3.776161|2.492518|1.663704|1.498695|1.869032|0.037393|1.747484|1.334092|2.002111|1.261086|1.159308|1.118568|1.175373|9.293618|0.124024|0.214726|0.500000| |5.648333|4.951579|5.634083|8.907357|17.742364|8.919016|7.059778|6.536157|5.703088|4.948948|13.487428|4.068850|3.942022|3.124141|2.855471|5.480513|3.233834|2.144839|1.851368|2.279064|0.045880|2.077436|1.575541|2.411608|1.452700|1.318559|1.250260|1.307366|10.536029|0.124203|0.107507|0.124162|0.500000| |8.912614|5.641699|4.948608|5.646246|8.930878|17.722630|4.128110|4.475014|3.872686|3.071232|6.962662|2.670641|2.636104|2.251360|2.148564|4.130981|2.540023|1.745584|1.539618|1.940018|0.039484|1.782773|1.335113|2.001361|1.239718|1.141839|1.086144|1.125337|8.906659|0.214900|0.124061|0.107488|0.215434|0.500000| |2.504371|2.556291|3.027954|3.749971|3.590549|2.866063|4.892221|6.281253|8.201248|9.051548|12.447060|17.529911|8.815255|6.883058|4.582111|7.351793|5.010799|2.927842|2.533554|2.940618|0.056666|2.707143|2.161718|3.469288|2.006889|1.758209|1.678027|1.817339|15.331961|0.061334|0.063119|0.081880|0.113668|0.074771|0.500000| |2.292164|2.408711|2.882205|3.410722|3.101039|2.530594|4.563969|6.618188|9.974475|9.162404|10.251890|17.592910|8.767785|6.846303|4.516833|6.950301|5.152866|2.966292|2.615784|3.017228|0.057588|2.803974|2.268162|3.653402|2.123829|1.850502|1.775002|1.941245|16.506862|0.056441|0.060579|0.081059|0.093179|0.065224|0.302184|0.500000| |2.405072|2.472110|2.908246|3.498871|3.315407|2.705940|4.437451|5.909658|7.454524|6.939671|10.074277|8.846112|17.549701|8.860619|6.823377|11.215984|6.744992|3.846479|3.124887|3.556557|0.068891|3.164706|2.494138|4.102003|2.230570|1.931901|1.798525|1.917561|16.421262|0.059268|0.061624|0.079510|0.101985|0.070549|0.173402|0.210634|0.500000| |2.651319|2.630820|3.056384|3.863443|3.928283|3.124121|4.731830|5.664906|6.620992|6.880097|12.094565|8.811117|17.610553|8.895864|7.025097|13.107512|6.424664|3.758674|2.985361|3.430958|0.067286|3.026395|2.354043|3.844821|2.096078|1.827528|1.697971|1.798082|15.264348|0.064959|0.064277|0.080265|0.130497|0.082989|0.211004|0.172745|0.304028|0.500000| |2.034220|2.026184|2.288753|2.714029|2.733000|2.313320|3.205062|4.140444|4.961588|4.594217|7.284967|6.930289|8.827928|17.505597|9.037258|11.757427|9.003645|4.561547|3.716454|4.047920|0.076234|3.613954|2.940469|5.039949|2.616704|2.210332|2.051846|2.221742|19.690267|0.051217|0.050928|0.061617|0.086649|0.062640|0.208331|0.171443|0.173444|0.210942|0.500000| |1.913407|1.946769|2.218126|2.570209|2.494463|2.124287|3.094308|4.208893|5.240445|4.569964|6.727139|6.835837|8.798893|17.541754|8.860743|10.513428|10.215194|4.802464|4.049727|4.303724|0.079382|3.889624|3.255363|5.729737|2.910294|2.414166|2.244215|2.465648|22.458973|0.048225|0.049475|0.061069|0.076422|0.056695|0.169152|0.203505|0.211862|0.173640|0.303501|0.500000| |1.628429|1.632242|1.804473|2.041307|2.033656|1.794929|2.324241|3.120248|3.620167|3.007131|4.821631|3.820303|4.780578|7.384204|9.271960|10.834143|26.049956|9.092786|7.767017|6.859807|0.117632|5.897309|5.204861|11.263443|4.170178|3.225149|2.832728|3.063823|30.051510|0.041795|0.041948|0.049378|0.061894|0.048878|0.101659|0.108038|0.127233|0.117042|0.179593|0.230277|0.500000| |1.615471|1.598380|1.734617|1.944730|1.975617|1.779918|2.135243|2.814392|3.111493|2.543451|4.314557|2.945464|3.786063|4.579642|6.966831|12.384987|12.446797|17.563027|8.953655|9.243525|0.182074|6.449714|4.616240|8.102120|3.460091|2.883009|2.442408|2.461612|21.754699|0.041845|0.041171|0.046989|0.059882|0.049067|0.077074|0.079355|0.108788|0.102995|0.111410|0.120797|0.187566|0.500000| |1.597177|1.562750|1.685760|1.902844|1.965892|1.776841|2.072506|2.693266|2.965646|2.464206|4.241829|2.896913|3.644864|4.617864|6.991848|12.400370|12.437091|17.557618|8.957406|9.179833|0.179694|6.438023|4.627541|8.153164|3.470800|2.887900|2.448006|2.470102|21.863107|0.041484|0.040124|0.045294|0.060367|0.049537|0.078996|0.076840|0.097687|0.102058|0.122694|0.116951|0.188121|0.303699|0.500000| |1.054543|1.055520|1.125040|1.209829|1.208300|1.122951|1.305304|1.777736|1.939486|1.500474|2.515148|1.679223|1.829437|2.109371|2.305616|3.785240|3.750378|3.028400|3.975629|6.221287|0.111511|9.188833|6.717738|6.200902|8.931157|17.757608|8.580468|5.733713|37.695328|0.027855|0.027898|0.031074|0.035452|0.030952|0.045912|0.047963|0.050876|0.048443|0.057344|0.061821|0.081973|0.078620|0.078646|0.500000| |0.979954|0.987016|1.052763|1.123800|1.113349|1.036092|1.214714|1.670672|1.824677|1.394568|2.321049|1.551178|1.639078|1.862115|1.944289|3.170488|3.053982|2.315706|2.810437|3.992254|0.073317|4.990280|4.060437|4.469400|5.725178|8.599377|17.749875|8.906198|37.695431|0.025908|0.026212|0.029264|0.032446|0.028437|0.042631|0.044923|0.045414|0.043054|0.051121|0.055369|0.067906|0.060339|0.060445|0.201085|0.500000| 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