Version2.4 2021-05-21T12:10:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 21-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c(n2c(n1)nc(n2)SCC(=O)Nc3cc(cc(c3)Cl)Cl)C)CC(=O)[O-] C13221676 RHF 6-31G(d) (6D,7F) Cc1c(c(n2c(n1)nc(n2)SCC(=O)Nc3cc(cc(c3)Cl)Cl)C)CC(=O)[O-] C01[X(C17H14Cl2N5O3S1)] 120 C1 460 O=C(Nc1cc(Cl)cc(c1)Cl)CSc1nn2c(n1)nc(c(c2C)CC(=O)[O-])C O=C(Nc1cc(Cl)cc(c1)Cl)CSc1nn2c(n1)nc(c(c2C)CC(=O)[O-])C Cc1nc2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nn2c(C)c1CC([O-])=O InChIKey=HCRFVSWPXURCJF-UHFFFAOYSA-M InChI=1S/C17H15Cl2N5O3S/c1-8-13(6-15(26)27)9(2)24-16(20-8)22-17(23-24)28-7-14(25)21-12-4-10(18)3-11(19)5-12/h3-5H,6-7H2,1-2H3,(H,21,25)(H,26,27)/p-1 InChI=1/C17H15Cl2N5O3S/c1-8-13(6-15(26)27)9(2)24-16(20-8)22-17(23-24)28-7-14(25)21-12-4-10(18)3-11(19)5-12/h3-5H,6-7H2,1-2H3,(H,21,25)(H,26,27)/p-1/fC17H14Cl2N5O3S/h21H/q-1 Cc1c(c(n2c(n1)nc(n2)SCC(=O)Nc3cc(cc(c3)Cl)Cl)C)CC(=O)[O-] C01[X(C17H14Cl2N5O3S1)] 120 C01 460 O=C(Nc1cc(Cl)cc(c1)Cl)CSc1nn2c(n1)nc(c(c2C)CC(=O)[O-])C O=C(N[C]1[CH][C]([CH][C]([CH]1)Cl)Cl)CS[C]1[N][C]2[N][C]([C](=C(N2[N]1)C)C[C]([O])[O])C C[C]1[N][C]2[N][C]([N]N2C(=C1C[C]([O])[O])C)SCC(=O)N[C]3[CH][C](Cl)[CH][C](Cl)[CH]3 InChIKey=JMEBEEPMQGEGJL-UHFFFAOYSA-N InChI=1S/C17H14Cl2N5O3S/c1-8-13(6-15(26)27)9(2)24-16(20-8)22-17(23-24)28-7-14(25)21-12-4-10(18)3-11(19)5-12/h3-5H,6-7H2,1-2H3,(H,21,25) InChI=1/C17H14Cl2N5O3S/c1-8-13(6-15(26)27)9(2)24-16(20-8)22-17(23-24)28-7-14(25)21-12-4-10(18)3-11(19)5-12/h3-5H,6-7H2,1-2H3,(H,21,25)/f/h21H 2748.0039890570 -2465.2910843 1-A 27752.6501 113 347 460 |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|A|A|A|A|A|A|A|A|A|A| -104.79563 -104.78881 -91.88400 -20.49970 -20.31970 -20.31875 -15.58095 -15.57056 -15.49714 -15.47069 -15.45966 -11.32274 -11.27733 -11.27362 -11.26976 -11.24888 -11.23741 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330.4013 36.0946 0.0932 33.2587 18.3871 135.6780 4.1796 4.4663 392.9216 11.6225 107.6363 420.9463 63.3591 19.8247 136.6736 5.8780 36.4520 209.7174 16.5863 2.8271 32.9256 16.4361 5.4029 4.8249 537.9086 316.6875 165.5747 432.8518 97.3391 359.9403 627.9274 207.5794 25.9444 28.4490 53.2672 19.2609 30.5957 34.0881 12.7252 0.7280 13.4689 6.3966 3.4740 0.3047 16.5526 36.5046 0.1138 0.2706 0.3342 1.2710 1.2835 0.8462 0.2744 2.8244 0.7030 1.4707 0.7810 0.6000 0.6666 0.3649 0.5831 0.8156 0.1539 1.6112 1.4609 1.3272 2.0724 0.7613 1.3513 3.5654 1.6684 0.1376 2.3190 0.8189 6.1529 3.9780 1.1819 3.3353 0.1511 2.0531 5.3689 0.9994 2.9033 0.3840 3.1449 2.6845 0.4341 4.6628 0.5182 8.1587 3.7542 1.1446 0.8157 0.9551 1.4714 2.8956 1.0115 0.5665 25.9050 1.0124 2.5243 0.2677 0.8882 14.1490 1.4715 0.9537 0.5624 7.2382 1.6745 61.2302 0.8677 37.2134 3.3813 2.1044 1.7810 1.2953 3.1150 0.7608 2.8219 8.2040 5.7123 6.6164 12.5763 25.9387 10.8005 22.8853 45.7185 1.3993 34.7163 17.3653 6.4134 12.7676 78.1548 15.3073 4.0152 25.4472 8.2699 4.1819 18.3280 21.0920 21.0867 9.4821 16.3585 7.0042 4.8542 16.0218 39.4705 38.0281 65.4211 22.5192 0.7057 13.9555 142.7267 146.8872 103.0014 61.8700 69.9062 75.2404 55.5292 30.7871 56.9671 41.4197 55.0232 74.0093 33.5532 56.7217 0.7500 0.7491 0.7169 0.7495 0.7499 0.7419 0.5892 0.7448 0.6983 0.5856 0.4194 0.7309 0.0603 0.6339 0.7500 0.7461 0.6750 0.4617 0.7500 0.6957 0.7491 0.6432 0.6574 0.5277 0.2569 0.6335 0.2162 0.7171 0.1321 0.2363 0.4688 0.7490 0.5320 0.6931 0.4853 0.7493 0.4670 0.7468 0.6954 0.2078 0.2128 0.0310 0.7408 0.0789 0.7406 0.6226 0.7500 0.5795 0.4411 0.7462 0.7175 0.4710 0.2367 0.2227 0.1609 0.7500 0.7498 0.1364 0.7491 0.3747 0.7500 0.1998 0.5562 0.1290 0.7164 0.1586 0.3037 0.6416 0.5855 0.5399 0.5566 0.3512 0.6244 0.4252 0.3770 0.3837 0.7425 0.2349 0.1698 0.2346 0.2547 0.1835 0.3654 0.3774 0.3010 0.6051 0.2538 0.4851 0.6830 0.2944 0.6579 0.2810 0.4073 0.3402 0.4951 0.6774 0.6637 0.7203 0.6948 0.5083 0.6872 0.4960 0.5220 0.2948 0.7086 0.1951 0.0766 0.1002 0.1227 0.0277 0.5177 0.7165 0.4332 0.7461 0.7485 0.7212 0.2708 0.2822 0.2441 0.1628 0.8571 0.8565 0.8351 0.8568 0.8571 0.8518 0.7415 0.8537 0.8224 0.7387 0.5910 0.8445 0.1138 0.7759 0.8571 0.8546 0.8060 0.6317 0.8571 0.8206 0.8566 0.7828 0.7933 0.6909 0.4088 0.7756 0.3555 0.8352 0.2334 0.3822 0.6384 0.8565 0.6945 0.8188 0.6535 0.8567 0.6367 0.8551 0.8203 0.3441 0.3509 0.0601 0.8511 0.1463 0.8510 0.7674 0.8571 0.7338 0.6122 0.8546 0.8355 0.6403 0.3828 0.3643 0.2771 0.8571 0.8570 0.2400 0.8565 0.5451 0.8571 0.3330 0.7148 0.2285 0.8348 0.2738 0.4658 0.7817 0.7386 0.7012 0.7152 0.5198 0.7687 0.5967 0.5476 0.5546 0.8522 0.3805 0.2903 0.3800 0.4060 0.3101 0.5352 0.5480 0.4627 0.7540 0.4048 0.6533 0.8116 0.4549 0.7937 0.4387 0.5789 0.5076 0.6623 0.8077 0.7978 0.8374 0.8199 0.6740 0.8146 0.6631 0.6859 0.4553 0.8295 0.3265 0.1424 0.1822 0.2186 0.0538 0.6822 0.8348 0.6045 0.8546 0.8562 0.8380 0.4262 0.4402 0.3924 0.2801 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 7 6 7 7 6 7 16 6 6 8 7 6 6 6 6 6 6 17 17 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 14.00307 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 34.96885 12.00000 12.00000 12.00000 15.99491 15.99491 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 4644.9810 48523.9941 52426.5696 1.00000 -0.00122 0.00223 0.00123 0.99999 -0.00526 -0.00222 0.00526 0.99998 1 0.01865 0.00178 0.00165 0.38854 0.03719 0.03442 11.85 16.22 35.89 36.58 46.58 66.09 86.76 106.00 117.99 132.31 165.47 196.72 212.31 239.54 251.87 272.91 281.75 306.94 332.24 354.85 385.60 402.15 425.40 436.56 460.83 503.66 553.86 609.84 625.78 635.37 653.52 677.03 714.60 730.31 779.25 809.38 831.42 864.94 877.78 899.78 903.54 931.88 956.30 997.43 1019.29 1073.94 1079.53 1153.58 1165.94 1206.61 1265.67 1280.21 1287.71 1326.08 1379.08 1392.64 1406.70 1417.19 1460.18 1467.21 1485.36 1489.80 1544.62 1557.91 1565.60 1591.25 1661.01 1687.79 1703.71 1749.20 1758.15 1775.67 1785.59 1815.30 1844.62 1852.48 1882.49 1947.64 1992.27 2008.16 2038.31 2058.62 2089.02 2137.41 2159.94 2181.30 2204.93 2254.55 2258.44 2267.73 2303.76 2316.93 2326.93 2335.63 2345.83 2356.80 2376.41 2406.62 2454.24 2475.85 2507.50 2571.05 2577.20 2645.25 2742.45 2862.88 4601.44 4608.90 4671.22 4690.97 4713.85 4726.80 4738.44 4759.12 4782.84 4812.29 4872.96 4929.93 5005.83 5561.72 0.322618 0.347397 0.348341 0.261203 -2464.968467 -2464.943688 -2464.942743 -2465.029881 2.922623D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE Cc1c(c(n2c(n1)nc(n2)SCC(=O)Nc3cc(cc(c3)Cl)Cl)C)CC(=O)[O-] C13221676 RHF 6-31G(d) (6D,10F) C1 438.019442 |X|Y|Z| 158.202212 48.763843 18.609779 52.362121 19 6 7 16 13 5 1 |36.858105| |12.664617|36.858105| |7.481033|13.252912|36.858105| |5.048971|7.958276|13.985134|36.858105| |4.599427|7.220892|8.214711|13.971252|53.358707| |5.270499|8.472415|7.031416|7.995997|19.247347|36.858105| |7.973231|14.593203|7.871998|6.814524|11.068934|14.308842|53.358707| |3.982591|5.406779|4.742904|5.469111|11.888226|14.361593|10.822947|53.358707| |3.354093|4.468572|4.402291|5.613709|12.607307|9.190293|7.658833|19.415666|36.858105| |3.477840|4.788920|5.265848|7.821650|19.093444|8.597718|7.448346|11.522294|14.633815|53.358707| |2.572707|3.166586|3.138563|3.778664|6.887921|5.024454|5.124861|9.475418|10.788450|9.742521|388.023441| |2.532865|3.008162|2.811171|3.163318|5.564667|4.605306|5.040126|9.202474|7.088180|6.576361|74.846432|36.858105| |2.113264|2.428034|2.301938|2.550568|4.241350|3.371644|3.900995|5.985650|4.662676|4.924994|49.310555|12.575482|36.858105| |1.930727|2.212586|2.145808|2.400658|3.917485|2.990884|3.467102|5.087704|4.174125|4.642612|46.314593|7.940761|15.960288|73.516695| |2.021508|2.265699|2.109723|2.274994|3.698161|3.009145|3.631899|5.171173|3.750362|4.092243|33.911187|7.954257|13.869598|14.944765|53.358707| |1.769699|1.946624|1.826960|1.950727|3.085826|2.465554|3.047419|4.044217|2.953766|3.372837|25.830333|5.063130|7.616303|11.606090|18.543372|36.858105| |1.607876|1.767986|1.687826|1.814191|2.835420|2.207988|2.720738|3.551079|2.677389|3.135660|23.906365|4.223222|6.283651|11.784460|10.547475|13.682342|36.858105| |1.452575|1.576168|1.507222|1.604355|2.465659|1.911518|2.395099|3.001000|2.243246|2.686768|19.227161|3.245417|4.322964|8.029544|7.021951|7.992318|13.787355|36.858105| |1.417182|1.519995|1.441281|1.516124|2.314716|1.812182|2.306347|2.817571|2.062456|2.479432|17.058816|2.906616|3.658117|6.422085|6.178978|6.803617|7.842374|13.791170|36.858105| |1.526435|1.631973|1.527911|1.596600|2.451128|1.951392|2.500386|3.054545|2.188192|2.599301|17.790879|3.156952|3.899191|6.434477|7.109281|7.950145|6.888580|8.083459|13.791254|36.858105| |1.712201|1.849643|1.717569|1.802646|2.812843|2.271559|2.881895|3.643228|2.583541|2.996229|21.257366|4.032443|5.146968|7.906328|10.903377|13.669156|7.908399|6.950236|7.895135|13.829029|36.858105| |1.448410|1.522609|1.417134|1.460242|2.212416|1.768119|2.312938|2.710140|1.911375|2.302734|14.958751|2.585730|2.978745|4.900627|5.118122|4.768301|4.225879|4.802172|7.060568|10.932428|7.069898|448.794386| |1.313192|1.422627|1.378772|1.472264|2.234326|1.700136|2.131006|2.623064|1.994769|2.444234|17.042304|2.694691|3.429053|6.740906|5.035183|4.781978|7.077371|10.931542|7.082378|4.808741|4.248839|28.425891|448.794386| |3.740655|4.978522|7.467116|12.697964|10.591919|5.122483|6.044263|5.627284|4.618210|8.996133|24.630448|2.798837|2.338634|4.023557|2.818601|1.803786|1.709526|1.520974|1.428422|1.485292|1.658144|10.881621|11.383264|36.858105| |6.397264|7.395039|12.567261|7.600075|6.948456|4.509855|6.837752|4.687234|3.295987|5.253947|18.079925|2.300284|1.948875|3.274496|2.458919|1.595126|1.489193|1.346473|1.292995|1.362779|1.511705|10.241848|9.991657|6.293096|36.858105| |5.242090|5.551149|7.491160|5.740784|5.752226|3.795171|5.648187|4.123674|2.931213|4.604882|16.579197|2.123938|1.823555|3.077338|2.313277|1.512186|1.416915|1.287629|1.239042|1.303284|1.438190|9.832640|9.590174|5.317943|12.174693|36.858105| |5.790722|5.427578|6.134054|4.663196|5.099217|3.585099|5.583273|3.948234|2.729795|4.125972|15.614988|2.056394|1.772313|2.969264|2.277136|1.493205|1.391384|1.269034|1.229359|1.299742|1.432968|9.880360|9.411326|4.120408|8.063772|15.468179|73.516695| |3.968982|4.351989|5.849109|5.289105|5.355217|3.398303|4.777124|3.815453|2.810947|4.503278|16.248494|2.041397|1.770346|3.022588|2.229952|1.464419|1.384628|1.259916|1.206735|1.260512|1.385301|9.473882|9.456445|5.679975|8.061032|15.475742|15.156223|73.516695| |17.595118|8.940880|6.919515|4.720219|5.614127|4.450607|8.198848|4.720160|3.027899|4.350437|16.866181|2.311871|1.956142|3.206183|2.547382|1.652957|1.512667|1.373667|1.340659|1.437351|1.600958|10.981710|10.032176|3.672179|6.881333|6.389816|14.288957|8.078676|0.500000| |17.617695|8.984154|5.562146|4.227855|5.641807|5.045939|10.588876|5.460630|3.270607|4.427407|18.144897|2.601809|2.172047|3.487114|2.871828|1.845288|1.659226|1.500116|1.473760|1.601607|1.803264|12.279271|10.796401|3.220638|4.720432|4.156985|8.282594|5.900990|0.296549|0.500000| |17.516740|8.909667|6.530698|4.558336|5.577480|4.534695|8.530613|4.835332|3.061041|4.339691|17.062368|2.354819|1.989858|3.253598|2.595643|1.682439|1.536525|1.394454|1.361858|1.462320|1.630902|11.173801|10.165027|3.521177|6.214335|4.767294|8.961635|6.562996|0.301310|0.300402|0.500000| |2.676954|3.168907|2.896495|3.197823|5.619462|4.863570|5.415226|9.856505|6.730865|6.324835|56.394674|17.608239|8.919657|10.985251|9.745895|4.757102|3.897089|3.074704|2.818148|3.110480|3.974960|20.846310|20.436739|2.770930|2.357487|2.137527|3.687466|3.609250|0.066680|0.076992|0.069795|0.500000| |2.663223|3.151095|2.888620|3.203805|5.624271|4.822058|5.363148|9.637352|6.717410|6.362340|56.389940|17.605374|8.909893|10.915419|9.822133|4.773820|3.897210|3.075259|2.822211|3.120485|3.995220|20.922338|20.413836|2.790126|2.352132|2.204407|3.840718|3.745077|0.067838|0.076983|0.067554|0.304509|0.500000| |2.169907|2.420341|2.209377|2.351808|3.838274|3.220299|3.942825|5.583114|3.835112|4.140401|32.165208|7.844739|9.440750|10.888569|26.051415|9.375176|5.754496|4.314383|4.077933|4.950887|7.700879|30.586912|25.555328|2.102724|1.879703|1.764667|3.110887|2.996158|0.055428|0.063723|0.056587|0.215757|0.219483|0.500000| |1.616409|1.794147|1.731939|1.883832|2.953677|2.265043|2.752241|3.652648|2.833448|3.328741|26.384816|4.444704|6.863940|15.290029|9.525964|8.883291|17.848752|8.924552|5.619012|4.970430|5.632973|27.430349|54.097136|1.792079|1.525979|1.450246|2.514580|2.533650|0.042300|0.045964|0.042919|0.110632|0.110415|0.143144|0.500000| |1.315625|1.401752|1.333463|1.397059|2.112752|1.645076|2.108575|2.524268|1.848746|2.250663|15.070961|2.498919|3.041174|5.401030|4.922628|4.921093|5.604960|8.881752|17.785176|8.883513|5.626505|53.636587|53.888088|1.322908|1.205548|1.158793|2.046398|2.009773|0.034703|0.037951|0.035226|0.067649|0.067725|0.092471|0.123839|0.500000| |1.822150|1.956492|1.791479|1.862225|2.910859|2.393646|3.074824|3.840572|2.647550|3.052708|21.053499|4.077411|4.809561|7.091066|10.008451|8.864744|5.625252|4.993743|5.640167|8.961499|17.737926|54.276787|27.517983|1.692142|1.570731|1.492348|2.659361|2.537219|0.047117|0.053866|0.048070|0.114963|0.115840|0.235330|0.123676|0.124137|0.500000| |3.403457|4.377264|6.143789|8.929273|8.871195|4.561451|5.415132|5.206441|4.316364|8.156800|23.909001|2.701618|2.284368|3.965512|2.747813|1.767425|1.685396|1.502320|1.407770|1.457723|1.621723|10.668085|11.302169|17.519824|5.497854|4.437503|6.281147|8.314312|0.091164|0.082102|0.092330|0.075190|0.073198|0.056621|0.049231|0.036270|0.045788|0.500000| |3.275477|4.265197|5.684362|8.963235|10.048974|4.885698|5.515757|5.703859|4.979494|10.160676|27.203186|2.968509|2.484233|4.319092|2.950440|1.883079|1.795200|1.589293|1.481784|1.533657|1.714415|11.148210|11.930178|17.619535|4.781950|4.424821|6.422685|8.600380|0.089602|0.080940|0.084583|0.079602|0.082237|0.060580|0.052686|0.038043|0.048298|0.302513|0.500000| 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