Version2.0 2020-07-26T14:12:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)cccc2n3c(cc(=O)[nH]c3=O)NC(=O)CSc4nnc5n4c6ccccc6cc5 C01921562 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)cccc2n3c(cc(=O)[nH]c3=O)NC(=O)CSc4nnc5n4c6ccccc6cc5 C01[X(C26H18N6O3S1)] 156 C1 580 O=C(Nc1cc(=O)[nH]c(=O)n1c1cccc2c1cccc2)CSc1nnc2n1c1ccccc1cc2 O=C(Nc1cc(=O)[nH]c(=O)n1c1cccc2c1cccc2)CSc1nnc2n1c1ccccc1cc2 O=C(CSc1nnc2ccc3ccccc3n12)NC4=CC(=O)NC(=O)N4c5cccc6ccccc56 InChIKey=VNLSSVLUNIJUKJ-UHFFFAOYSA-N InChI=1S/C26H18N6O3S/c33-23-14-22(31(25(35)28-23)20-11-5-8-16-6-1-3-9-18(16)20)27-24(34)15-36-26-30-29-21-13-12-17-7-2-4-10-19(17)32(21)26/h1-14H,15H2,(H,27,34)(H,28,33,35) InChI=1/C26H18N6O3S/c33-23-14-22(31(25(35)28-23)20-11-5-8-16-6-1-3-9-18(16)20)27-24(34)15-36-26-30-29-21-13-12-17-7-2-4-10-19(17)32(21)26/h1-14H,15H2,(H,27,34)(H,28,33,35)/f/h27-28H c1ccc2c(c1)cccc2n3c(cc(=O)[nH]c3=O)NC(=O)CSc4nnc5n4c6ccccc6cc5 C01[X(C26H18N6O3S1)] 156 C01 580 O=C(Nc1cc(=O)[nH]c(=O)n1c1cccc2c1cccc2)CSc1nnc2n1c1ccccc1cc2 O=C(Nc1cc(=O)[nH]c(=O)n1[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CS[C]1[N][N][C]2[CH]=C[C]3[C]([CH][CH][CH][CH]3)[N@]12 O=C(CS[C]1[N][N][C]2C=C[C]3[CH][CH][CH][CH][C]3N12)NC4=CC(=O)NC(=O)N4[C]5[CH]C=C[C]6C=CC=C[C]56 InChIKey=VNLSSVLUNIJUKJ-UHFFFAOYSA-N InChI=1S/C26H18N6O3S/c33-23-14-22(31(25(35)28-23)20-11-5-8-16-6-1-3-9-18(16)20)27-24(34)15-36-26-30-29-21-13-12-17-7-2-4-10-19(17)32(21)26/h1-14H,15H2,(H,27,34)(H,28,33,35) InChI=1/C26H18N6O3S/c33-23-14-22(31(25(35)28-23)20-11-5-8-16-6-1-3-9-18(16)20)27-24(34)15-36-26-30-29-21-13-12-17-7-2-4-10-19(17)32(21)26/h1-14H,15H2,(H,27,34)(H,28,33,35)/f/h27-28H 3691.5857816667 -1943.9088835 1-A 24540.7656 128 452 580 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0.1974 0.3857 0.3413 0.3791 0.4410 0.2369 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 43 44 45 46 47 48 49 50 51 52 53 54 6 6 6 6 6 6 6 6 6 6 7 6 6 6 8 7 1 6 8 7 6 8 6 16 6 7 7 6 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 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 9608.5139 37928.4514 44107.3894 0.99997 0.00736 0.00013 -0.00736 0.99997 0.00089 -0.00012 -0.00089 1.00000 1 0.00901 0.00228 0.00196 0.18783 0.04758 0.04092 11.19 18.12 30.66 39.49 49.92 70.22 82.91 87.42 112.81 136.08 150.77 175.26 177.74 194.24 235.61 243.22 281.77 318.45 322.15 327.86 380.43 412.95 436.17 462.51 500.08 508.64 523.02 546.38 649.53 665.96 673.78 691.75 718.21 740.02 750.75 797.96 812.36 820.07 822.11 834.75 836.32 850.87 882.81 883.47 902.01 907.83 969.46 1004.75 1009.51 1011.53 1057.42 1080.19 1085.91 1090.10 1094.66 1116.11 1166.03 1191.22 1200.51 1207.24 1216.55 1227.15 1229.90 1242.17 1254.37 1293.61 1299.86 1306.41 1313.49 1349.99 1384.87 1406.10 1406.69 1468.36 1491.62 1509.93 1518.19 1548.31 1554.66 1573.53 1576.82 1583.87 1608.29 1608.78 1617.79 1618.14 1626.26 1642.72 1674.94 1708.94 1750.13 1756.54 1771.03 1779.01 1787.86 1830.92 1845.24 1861.89 1874.11 1879.06 1888.16 1895.26 1949.86 1962.68 1974.83 1984.63 1985.74 2018.88 2091.85 2102.47 2122.54 2129.27 2135.94 2175.53 2180.81 2223.30 2231.88 2254.07 2283.07 2301.03 2307.96 2333.26 2345.99 2366.38 2403.94 2420.18 2474.88 2524.47 2536.92 2567.74 2601.12 2617.72 2639.60 2648.10 2667.74 2852.79 2868.78 2894.22 4701.93 4776.96 4837.71 4843.15 4846.43 4854.76 4861.81 4865.75 4867.47 4876.25 4886.83 4888.25 4893.77 4924.53 4968.45 5040.83 5546.53 5559.14 0.436012 0.462767 0.463711 0.373160 -1943.472871 -1943.446116 -1943.445172 -1943.535723 3.037095D-04 MUNgauss RevisionA2.0 retrievium 26-Jul-2020 DUDE c1ccc2c(c1)cccc2n3c(cc(=O)[nH]c3=O)NC(=O)CSc4nnc5n4c6ccccc6cc5 C01921562 RHF 6-31G(d) (6D,10F) C1 494.116110 |X|Y|Z| 138.126771 65.972621 33.306582 67.203293 33 6 7 16 26 6 1 |36.858105| |13.462708|36.858105| |7.904364|14.021312|36.858105| |6.801177|7.895072|13.413131|36.858105| |7.889069|6.821627|7.814379|13.508203|36.858105| |14.033156|7.931327|6.834144|7.808410|13.417611|36.858105| |5.127391|4.522160|5.097621|7.791544|13.414778|7.692153|36.858105| |3.943020|3.780878|4.500186|6.771121|7.882480|5.126178|14.039190|36.858105| |3.782214|3.937126|5.097007|7.853208|6.821784|4.522533|7.941529|13.470959|36.858105| |4.507414|5.102127|7.611314|13.356373|7.836017|5.105479|6.855677|7.917210|14.030704|36.858105| |3.719147|4.460173|6.540127|7.692886|5.079268|3.875323|4.516275|5.120333|7.892952|13.233355|53.358707| |3.309392|3.967644|5.415189|5.706189|4.140460|3.358344|3.733198|4.137702|5.724847|7.660310|18.545889|36.858105| |2.801596|3.348682|4.273650|4.205614|3.251830|2.774647|2.971451|3.243134|4.198097|5.127459|10.841297|14.221029|36.858105| |2.600425|3.100772|3.874733|3.755625|2.954826|2.557803|2.713968|2.952483|3.758291|4.492035|9.251954|7.881047|13.139473|36.858105| |2.275457|2.672724|3.192444|3.057442|2.501158|2.221514|2.320391|2.497211|3.054553|3.506689|6.489668|5.392379|8.084196|15.938356|73.516695| |2.814627|3.357960|4.301569|4.267601|3.293023|2.797257|3.015753|3.304495|4.301866|5.251472|11.162779|7.070792|7.988429|13.715631|15.116621|53.358707| 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|4.713121|3.944665|4.150886|5.584980|8.843251|7.081882|17.715133|9.009603|5.635946|4.942841|4.898375|3.095935|2.550127|2.353444|3.647511|3.515473|0.066074|3.151686|5.879951|4.514057|2.830898|4.298524|2.963770|16.706122|2.397744|3.741111|3.440310|2.168978|2.850286|1.820919|1.727802|1.536162|1.441802|1.494044|1.670177|1.711156|1.917133|0.111748|0.089902|0.095674|0.215574|0.500000| |3.289873|3.128441|3.589405|4.900397|5.609136|4.148939|8.995985|17.734792|8.839925|5.654520|5.676876|3.531607|2.876491|2.649860|4.061513|3.986158|0.074232|3.620912|6.689085|5.062951|3.086109|4.667325|3.135414|17.398544|2.429759|3.724819|3.358887|2.140218|2.863241|1.838233|1.763803|1.567214|1.460086|1.501077|1.672241|1.693004|1.880876|0.078989|0.074027|0.089250|0.111691|0.216118|0.500000| |3.129972|3.287584|4.136018|5.607904|4.926160|3.603295|5.655232|8.809012|17.727147|9.045942|9.935240|5.649366|4.314843|3.909644|5.668570|6.042985|0.106572|5.871544|9.972292|7.357872|4.036227|6.061047|3.672238|19.641160|2.542004|3.716313|3.221059|2.106437|2.939998|1.913791|1.891121|1.677829|1.532799|1.544789|1.706383|1.679568|1.830177|0.074071|0.078896|0.110630|0.089900|0.124073|0.213438|0.500000| |2.553874|3.005622|3.667945|3.569917|2.876082|2.514649|2.653905|2.864000|3.554594|4.150179|7.700248|9.046390|17.883744|8.795391|12.784544|7.738058|0.126649|4.896000|6.662128|9.580163|6.886577|15.127574|4.452677|26.642787|2.851609|3.671989|3.081748|2.160184|3.291928|2.262656|2.432997|2.171706|1.883005|1.801838|1.939729|1.792855|1.866072|0.063200|0.080627|0.119843|0.061828|0.064434|0.071832|0.101661|0.500000| |3.807203|4.262969|5.598682|6.847712|5.331030|4.108180|4.919960|5.420911|7.089886|8.558875|10.776962|9.388155|5.832390|4.286230|6.098023|5.726272|0.096221|5.017738|7.430178|26.056333|9.414941|10.861367|7.826159|32.182887|3.822370|5.534047|4.363448|2.807890|4.078866|2.565447|2.550596|2.175590|1.931297|1.937971|2.188394|2.109621|2.318746|0.088404|0.101858|0.152795|0.097498|0.110307|0.123904|0.173643|0.143859|0.500000| |2.841798|2.980979|3.408407|3.799334|3.524436|3.040471|3.525948|3.787743|4.148855|4.161209|5.447919|4.756538|3.925684|3.053843|4.724214|3.897473|0.069251|3.114549|4.886206|9.719799|8.868261|10.966571|17.615158|56.405466|6.750527|9.811385|6.602322|4.126287|6.246732|3.633049|3.502829|2.814032|2.452796|2.496521|2.940599|2.803891|3.155859|0.070268|0.075149|0.092910|0.077626|0.087575|0.097427|0.112296|0.111192|0.215545|0.500000| |3.436915|3.665628|4.094556|4.294942|3.940568|3.541889|3.636545|3.611932|3.887222|4.255754|5.496066|4.760606|3.902892|3.044198|4.701413|3.901662|0.069316|3.132097|4.923097|9.718671|8.868274|10.969632|17.613649|56.375160|6.725530|9.738402|6.572469|4.115159|6.235429|3.631260|3.504340|2.815795|2.453563|2.496215|2.938932|2.800766|3.149991|0.084611|0.092604|0.110137|0.088344|0.090191|0.089303|0.099097|0.109841|0.215380|0.303560|0.500000| |1.891066|1.992072|2.101789|2.099382|1.982292|1.887251|1.917848|1.952730|2.066487|2.147099|3.006882|2.571994|2.529183|2.138015|3.613655|2.626448|0.048926|1.937116|3.112982|4.102834|3.832219|7.273095|4.435452|54.498525|6.510439|6.159026|5.399216|4.636612|9.473040|8.852835|17.822379|9.023446|5.661382|4.964979|5.609164|4.116013|3.877507|0.049799|0.054166|0.059589|0.049638|0.050343|0.051837|0.056902|0.078007|0.079381|0.110603|0.110705|0.500000| |1.548805|1.623946|1.689302|1.672049|1.590451|1.534584|1.543824|1.567606|1.646814|1.703133|2.397136|1.999405|2.016977|1.775732|3.079484|2.192737|0.041606|1.594336|2.596352|3.028566|2.650173|5.092138|2.853084|27.770855|3.666744|4.019425|3.826943|3.287003|5.660780|5.658084|8.988783|17.729239|8.896102|5.668118|4.944721|3.588946|3.118964|0.041375|0.044765|0.048081|0.040748|0.040965|0.042016|0.045631|0.061778|0.058803|0.073859|0.073930|0.219413|0.500000| |1.376408|1.415892|1.451313|1.445848|1.403848|1.371070|1.376304|1.386957|1.428293|1.458756|2.015146|1.635129|1.626696|1.460268|2.529825|1.842214|0.035280|1.353104|2.239211|2.455897|2.067004|3.824290|2.260601|20.405560|3.002865|3.491219|3.554287|3.134618|4.921534|4.933727|5.635842|8.887281|17.732385|8.941024|5.621741|4.134012|3.289708|0.037184|0.038990|0.040746|0.036940|0.037066|0.037552|0.039451|0.048597|0.048784|0.060265|0.060289|0.124614|0.214014|0.500000| |1.418655|1.433077|1.457305|1.468373|1.452737|1.427875|1.438113|1.438704|1.454757|1.469704|1.988366|1.589974|1.547580|1.387838|2.375272|1.778205|0.034020|1.327037|2.214630|2.416551|2.004721|3.584486|2.271011|19.961020|3.250787|3.913462|4.274942|3.983846|5.732159|5.638720|4.956100|5.663006|8.948859|17.714793|8.936656|7.129318|4.764905|0.038483|0.039132|0.040290|0.038917|0.039177|0.039197|0.039919|0.045461|0.049021|0.061763|0.061750|0.107724|0.124319|0.215234|0.500000| |1.544069|1.531370|1.548805|1.581719|1.595470|1.575045|1.596612|1.584849|1.572340|1.571288|2.080716|1.642633|1.564374|1.397993|2.362560|1.815424|0.034634|1.376839|2.312924|2.530317|2.069501|3.581572|2.425777|20.504054|3.681264|4.724467|5.725687|5.644894|6.739016|5.551274|4.149642|3.945853|4.699747|7.103772|8.756802|17.727115|9.092627|0.041941|0.041357|0.042156|0.043424|0.043996|0.043413|0.042805|0.045275|0.052450|0.067411|0.067347|0.095497|0.089894|0.111805|0.218243|0.500000| |1.799633|1.750281|1.767007|1.838068|1.895048|1.871726|1.922108|1.890630|1.835334|1.812169|2.339916|1.825597|1.694799|1.503332|2.502503|1.976874|0.037502|1.527337|2.577403|2.865419|2.307884|3.848994|2.816504|22.447265|4.426863|6.444095|9.466660|8.827866|7.643188|4.846796|3.579406|3.115821|3.272262|4.144905|5.556616|8.980686|17.768113|0.048692|0.046521|0.047248|0.052179|0.053569|0.051985|0.049416|0.048325|0.060976|0.080434|0.080270|0.088778|0.073804|0.078728|0.111908|0.213854|0.500000| 1941.674717 -11941.819751 4595.960047 -231.310026 -5635.495013 3691.586047 -1943.908966 2.001151 40DCB6000000004E 4595EAAB29F7EBF8 4515EAAB29F7EBF8 428E371CA749FFFD C008000000000000 45580395B188E1C6