Version2.0 2020-08-10T14:48:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 11-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)CN(c2cccc(c2)Cl)S(=O)(=O)c3cccn4c3nnc4)F C65185232 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)CN(c2cccc(c2)Cl)S(=O)(=O)c3cccn4c3nnc4)F C01[X(C19H14Cl1F1N4O2S1)] 120 C1 456 Clc1cccc(c1)N(S(=O)(=O)c1cccn2c1nnc2)Cc1ccccc1F Clc1cccc(c1)N(S(=O)(=O)c1cccn2c1nnc2)Cc1ccccc1F Fc1ccccc1CN(c2cccc(Cl)c2)[S](=O)(=O)c3cccn4cnnc34 InChIKey=ZQBVJOYLVDFYEM-UHFFFAOYSA-N InChI=1S/C19H14ClFN4O2S/c20-15-6-3-7-16(11-15)25(12-14-5-1-2-8-17(14)21)28(26,27)18-9-4-10-24-13-22-23-19(18)24/h1-11,13H,12H2 InChI=1/C19H14ClFN4O2S/c20-15-6-3-7-16(11-15)25(12-14-5-1-2-8-17(14)21)28(26,27)18-9-4-10-24-13-22-23-19(18)24/h1-11,13H,12H2 c1ccc(c(c1)CN(c2cccc(c2)Cl)S(=O)(=O)c3cccn4c3nnc4)F C01[X(C19H14Cl1F1N4O2S1)] 120 C01 456 Clc1cccc(c1)N(S(=O)(=O)c1cccn2c1nnc2)Cc1ccccc1F Cl[C]1[CH][CH][CH][C]([CH]1)N(S(=O)(=O)[C]1=[CH][CH]=CN2[C]1[N][N]=C2)C[C]1[CH][CH][CH][CH][C]1F F[C]1[CH][CH][CH][CH][C]1CN([C]2[CH][CH][CH][C](Cl)[CH]2)[S](=O)(=O)C3=CC=CN4C=N[N][C]34 InChIKey=ZQBVJOYLVDFYEM-UHFFFAOYSA-N InChI=1S/C19H14ClFN4O2S/c20-15-6-3-7-16(11-15)25(12-14-5-1-2-8-17(14)21)28(26,27)18-9-4-10-24-13-22-23-19(18)24/h1-11,13H,12H2 InChI=1/C19H14ClFN4O2S/c20-15-6-3-7-16(11-15)25(12-14-5-1-2-8-17(14)21)28(26,27)18-9-4-10-24-13-22-23-19(18)24/h1-11,13H,12H2 3034.4718450165 -2051.4764612 1-A 10693.7027 107 349 456 |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|A| -104.82576 -92.21623 -26.30467 -20.55289 -20.55177 -15.68199 -15.60684 -15.60618 -15.59147 -11.33750 -11.33698 -11.32048 -11.32015 -11.30587 -11.29662 -11.29493 -11.29189 -11.27973 -11.27305 -11.25455 -11.25250 -11.25051 -11.24940 -11.24293 -11.24230 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06296 0.11669 0.12315 0.12922 0.13426 0.15107 0.19620 0.20290 0.21154 0.23597 0.23955 0.25546 0.26400 0.27099 0.27430 0.27791 0.29460 0.29941 0.30344 0.31309 0.31465 0.32177 0.32466 0.33004 0.33182 0.33847 0.34530 0.35888 0.36878 0.37624 0.39169 0.40487 0.41545 0.41781 0.42764 0.43561 0.43769 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9.2921 61.5168 181.3778 30.3936 16.1354 2.2916 15.0219 22.5422 28.7359 28.1512 22.2409 48.9108 10.0715 6.2020 190.4389 83.7690 9.3837 16.0545 36.2578 14.0886 5.5461 19.7271 4.6618 76.8756 12.3001 67.7654 85.2714 53.1832 32.5936 16.9973 52.4386 23.5800 78.2266 10.3384 1.7352 0.5712 19.0705 5.2098 23.6362 3.6415 8.8190 6.7436 1.7695 2.7185 3.8518 1.4330 0.1300 1.8432 3.7043 2.1934 2.6726 5.8188 3.9973 1.6153 1.4716 6.7493 1.0119 1.0548 1.9221 2.3326 1.1358 3.2455 0.7205 4.9301 2.8633 4.9235 2.7342 1.2395 0.5111 2.6883 5.3182 0.9200 1.8504 2.3089 1.0032 1.2256 3.9945 2.0413 5.4313 0.7491 3.1664 4.4010 1.7585 3.6946 2.3416 0.8670 11.0609 0.8620 5.2225 0.5685 3.1998 16.7303 3.7181 1.7689 2.8767 0.5765 1.3842 0.3577 0.8782 3.3341 1.7137 2.2959 0.5185 8.1910 0.9422 0.7246 0.8077 2.5148 28.8870 4.3357 0.1682 1.3261 11.0264 7.6324 12.6148 1.0127 7.5733 5.4247 5.3983 1.4954 3.8652 5.5889 13.3307 9.1313 0.3541 1.4341 1.8990 3.4324 19.7505 1.7948 6.2706 4.0766 6.3039 0.1661 2.3974 7.1206 27.8288 49.7197 24.6471 1.1998 29.2131 1.6115 7.3479 2.3302 31.5477 1.4291 57.0320 124.4061 8.9105 5.5716 23.3466 31.8566 11.4162 36.6386 37.4249 45.2279 115.1019 26.2122 105.4798 41.6700 188.7288 148.0215 68.2021 43.1925 179.3409 27.9251 122.1016 0.7459 0.7305 0.7449 0.6968 0.7391 0.7498 0.4792 0.7309 0.7499 0.7448 0.7169 0.5693 0.6729 0.5974 0.7494 0.2619 0.6737 0.7500 0.4045 0.3550 0.6802 0.6756 0.1536 0.3977 0.2795 0.3266 0.7457 0.7240 0.7448 0.6991 0.4459 0.2400 0.6731 0.4663 0.1894 0.0389 0.7232 0.6903 0.6090 0.1764 0.7500 0.2750 0.2261 0.3552 0.1014 0.7134 0.6989 0.2846 0.5931 0.6315 0.5952 0.7402 0.1708 0.5567 0.6751 0.6407 0.1897 0.4683 0.7433 0.7473 0.6162 0.1037 0.7377 0.5385 0.2316 0.2108 0.6239 0.1097 0.5492 0.2854 0.6239 0.5947 0.7458 0.7296 0.6685 0.1823 0.6562 0.7420 0.5816 0.3878 0.1151 0.0194 0.7209 0.4518 0.4890 0.7485 0.5802 0.1374 0.7001 0.2315 0.1222 0.2787 0.6052 0.1466 0.7478 0.7476 0.5992 0.6343 0.7329 0.1378 0.2870 0.6851 0.7487 0.6643 0.5794 0.7405 0.0262 0.6167 0.3802 0.7385 0.3103 0.2950 0.5311 0.1504 0.1437 0.6215 0.6685 0.1473 0.2894 0.2734 0.8545 0.8443 0.8538 0.8213 0.8500 0.8570 0.6479 0.8446 0.8571 0.8537 0.8351 0.7256 0.8045 0.7480 0.8568 0.4150 0.8050 0.8571 0.5761 0.5240 0.8096 0.8064 0.2663 0.5691 0.4368 0.4924 0.8543 0.8399 0.8537 0.8229 0.6168 0.3871 0.8046 0.6360 0.3184 0.0750 0.8394 0.8168 0.7570 0.2999 0.8571 0.4314 0.3689 0.5243 0.1842 0.8328 0.8227 0.4431 0.7446 0.7741 0.7462 0.8507 0.2918 0.7152 0.8060 0.7810 0.3189 0.6379 0.8528 0.8554 0.7626 0.1878 0.8490 0.7001 0.3761 0.3482 0.7684 0.1977 0.7090 0.4441 0.7684 0.7458 0.8544 0.8437 0.8013 0.3083 0.7924 0.8519 0.7354 0.5589 0.2065 0.0381 0.8378 0.6224 0.6568 0.8562 0.7344 0.2416 0.8236 0.3760 0.2178 0.4359 0.7540 0.2557 0.8557 0.8556 0.7494 0.7762 0.8458 0.2422 0.4460 0.8132 0.8563 0.7983 0.7337 0.8509 0.0511 0.7629 0.5509 0.8496 0.4736 0.4556 0.6938 0.2615 0.2512 0.7666 0.8013 0.2567 0.4488 0.4294 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 6 7 6 6 6 6 6 6 17 16 8 8 6 6 6 6 7 6 7 7 6 9 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 18.99840 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 7993.0302 14342.3966 17108.5807 0.99963 0.02622 -0.00702 -0.02626 0.99964 -0.00578 0.00687 0.00597 0.99996 1 0.01084 0.00604 0.00506 0.22579 0.12583 0.10549 28.50 31.64 42.13 48.21 58.19 69.84 117.78 143.28 179.69 203.11 260.58 284.35 302.65 320.72 346.66 395.84 400.79 444.31 456.33 468.59 496.13 504.65 568.10 643.22 666.13 688.87 714.03 726.63 744.44 780.89 841.42 843.98 871.28 894.14 898.66 919.22 942.24 990.55 1004.06 1025.29 1060.15 1075.80 1116.66 1156.38 1202.43 1219.90 1229.54 1242.68 1265.85 1297.29 1335.80 1339.45 1348.81 1408.36 1418.86 1485.21 1505.06 1512.50 1541.83 1550.61 1557.23 1571.73 1590.28 1599.72 1609.90 1610.66 1621.20 1635.21 1710.60 1715.31 1722.99 1741.86 1746.60 1757.73 1777.05 1807.28 1842.61 1885.00 1888.88 1917.40 1936.38 1965.36 1974.70 1996.08 2033.08 2057.44 2077.68 2119.32 2122.62 2139.22 2210.20 2217.25 2278.79 2301.68 2339.14 2366.71 2377.65 2405.48 2412.08 2451.78 2521.03 2558.55 2579.07 2586.17 2620.79 2677.02 4738.03 4837.38 4852.30 4854.90 4855.60 4876.52 4888.07 4894.75 4899.23 4907.22 4931.87 4941.76 4942.07 4999.35 0.330510 0.351877 0.352821 0.276304 -2051.145951 -2051.124585 -2051.123640 -2051.200157 2.566393D-04 MUNgauss RevisionA2.0 retrievium 10-Aug-2020 DUDE c1ccc(c(c1)CN(c2cccc(c2)Cl)S(=O)(=O)c3cccn4c3nnc4)F C65185232 RHF 6-31G(d) (6D,10F) C1 416.051004 |X|Y|Z| 53.838411 39.057096 79.180750 55.013668 24 6 7 16 19 4 1 |36.858105| |13.771422|36.858105| |7.937510|13.739104|36.858105| |6.947930|8.014763|13.847213|36.858105| |7.871768|6.812216|7.852115|13.748178|36.858105| |13.733311|7.951906|6.887148|8.055064|13.732831|36.858105| |4.997664|4.422945|5.003309|7.544219|12.609010|7.526276|36.858105| |4.054649|3.769591|4.328814|6.106668|7.700221|5.415608|12.895968|53.358707| |4.018156|3.658797|3.980968|5.088361|6.254333|5.171297|7.602554|18.116090|36.858105| |3.718639|3.238538|3.323780|4.005020|5.059788|4.751771|6.077426|10.631198|13.734439|36.858105| |3.365471|2.956767|2.948579|3.349593|3.987397|3.994866|4.314520|6.996386|7.945700|13.756529|36.858105| |3.254345|2.969271|2.978268|3.284273|3.685015|3.662288|3.756372|6.163952|6.863317|7.924979|13.765031|36.858105| |3.452049|3.284176|3.425768|3.813392|4.087338|3.851118|4.059356|7.014444|7.986525|6.909802|7.990437|13.770655|36.858105| |3.842955|3.694110|4.071431|4.891982|5.270666|4.517198|5.406118|10.633235|13.731258|7.915250|6.864691|7.898340|13.789475|36.858105| |2.976117|2.978693|3.108280|3.253477|3.250486|3.105390|3.107340|5.047454|4.775126|4.233351|4.776393|7.044718|10.929258|7.051576|448.794386| |3.085452|3.002817|3.497443|4.612612|4.976943|3.784827|7.032685|15.906164|7.210570|5.292399|3.967303|3.650107|4.147143|5.719187|26.190776|388.023441| |2.988350|2.949842|3.486494|4.612340|4.808427|3.623313|6.703097|10.493859|5.015603|4.044319|3.169262|2.925785|3.246360|4.198306|21.621941|95.069469|73.516695| |2.826873|2.838657|3.334314|4.179490|4.172177|3.301006|5.033773|10.391785|6.388050|4.629557|3.774426|3.733212|4.505515|6.216901|29.809720|94.809255|13.680557|73.516695| |2.585921|2.451990|2.709583|3.342705|3.734783|3.125187|5.087493|9.500898|5.819714|5.256517|4.032301|3.532726|3.703320|4.559073|23.395598|76.211992|13.058351|13.286368|36.858105| |2.242088|2.155993|2.367190|2.818232|3.036762|2.619346|3.808203|6.787359|4.669122|4.335998|3.638173|3.324330|3.478730|4.054531|22.904018|49.982656|9.459733|11.938464|14.160621|36.858105| |1.976841|1.887971|2.031583|2.359246|2.552265|2.278324|3.114020|5.141116|3.671770|3.672942|3.240767|2.934800|2.942136|3.241100|19.866432|33.319688|7.061157|7.924638|7.850820|13.218892|36.858105| |1.961527|1.846948|1.961207|2.272133|2.507884|2.275145|3.089790|4.862835|3.444338|3.612993|3.171005|2.776935|2.705248|2.952698|18.124206|29.607237|6.585775|6.604004|6.799856|7.920618|14.246420|36.858105| |2.189561|2.030843|2.151236|2.533369|2.878044|2.598760|3.698621|5.675279|3.870370|4.140297|3.448924|2.911064|2.820622|3.149543|18.423022|33.411322|7.564139|6.844437|7.926281|6.999608|8.156089|13.871668|53.358707| |2.550757|2.358333|2.537896|3.091650|3.591405|3.118664|4.978775|7.956195|4.994413|5.101518|3.909038|3.260826|3.243334|3.815081|20.558354|48.238859|10.460287|8.713021|13.251230|7.955251|6.852934|7.880237|18.927376|36.858105| 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|3.554788|3.047585|3.103499|3.751300|4.866789|4.632620|6.296729|9.787213|8.928622|17.737554|8.897673|5.637894|4.972695|5.641978|27.436432|36.419097|7.312132|7.459865|5.499052|4.348390|3.802078|3.939892|6.539829|6.022408|8.882806|7.145408|4.571853|7.838057|0.090889|0.073117|0.075090|0.146881|0.213679|0.137577|0.500000| |3.048769|2.657215|2.603389|2.900983|3.436471|3.551197|3.709770|5.672955|5.650176|8.925221|17.724832|8.939826|5.671339|4.948270|31.629974|24.008314|4.977344|5.655972|3.577359|3.284045|3.061219|3.085620|4.561174|3.636322|4.945075|4.556662|3.211288|6.022067|0.082168|0.066394|0.064569|0.109688|0.112649|0.086723|0.214547|0.500000| |2.907188|2.676054|2.643132|2.829719|3.107057|3.157256|3.115919|4.911001|4.949473|5.634833|8.887872|17.748636|8.925814|5.636378|53.902018|21.637904|4.472693|5.585469|2.999459|2.896635|2.636768|2.509179|3.520959|2.812028|3.692855|3.348176|2.402835|5.943169|0.077968|0.068386|0.067185|0.090119|0.087128|0.074373|0.123849|0.214516|0.500000| |3.749628|3.813087|4.447177|5.357910|5.203910|4.261444|5.131863|9.773666|8.923055|5.642948|4.953048|5.629005|8.900321|17.786220|53.671721|41.673354|7.837876|12.553356|4.295753|3.880839|3.065443|2.754524|3.954247|3.509443|4.508610|3.702830|2.572616|12.518582|0.089368|0.091364|0.113707|0.106349|0.119438|0.121472|0.124271|0.107535|0.124048|0.500000| |2.195613|2.147931|2.384178|2.814401|2.940597|2.523871|3.553553|6.408181|4.502815|3.990913|3.454719|3.310180|3.595803|4.196529|24.411819|48.005464|8.988908|14.117840|9.109654|17.766924|8.738798|5.660215|6.834989|5.647038|5.684685|4.727114|3.714874|7.039513|0.055514|0.053757|0.063187|0.069201|0.092370|0.097558|0.106318|0.085432|0.080573|0.115718|0.500000| 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