Version2.2 2021-02-10T03:23:12Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2c(c1)[nH]c(n2)S[C@@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C39248160 RHF 6-31G(d) (6D,7F) Cc1ccc2c(c1)[nH]c(n2)S[C@@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C01[X(C23H17Cl1N3O1S1)] 132 C1 477 Cc1ccc2c(c1)[nH]c(n2)S[C@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl Cc1ccc2c(c1)[nH]c(n2)S[C@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl Cc1ccc2nc([nH]c2c1)S[C@H]3C(=O)[NH+]=C4C=CC(=CC4=C3c5ccccc5)Cl InChIKey=YXNQNNBBUSBGNU-OAQYLSRUSA-O InChI=1S/C23H16ClN3OS/c1-13-7-9-18-19(11-13)27-23(26-18)29-21-20(14-5-3-2-4-6-14)16-12-15(24)8-10-17(16)25-22(21)28/h2-12,21H,1H3,(H,26,27)/p+1/t21-/m1/s1 InChI=1/C23H16ClN3OS/c1-13-7-9-18-19(11-13)27-23(26-18)29-21-20(14-5-3-2-4-6-14)16-12-15(24)8-10-17(16)25-22(21)28/h2-12,21H,1H3,(H,26,27)/p+1/t21-/m1/s1/fC23H17ClN3OS/h25,27H/q+1 Cc1ccc2c(c1)[nH]c(n2)S[C@@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C01[X(C23H17Cl1N3O1S1)] 132 C01 477 Cc1ccc2c(c1)[nH]c(n2)S[C@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Cl O=C1N[C]2[CH][CH][C](=[CH][C]2[C]([C]2[CH][CH][CH][CH][CH]2)[C@H]1S[C]1[N][C]2[C]([CH][C]([CH][CH]2)C)N1)Cl C[C]1[CH][CH][C]2[N][C](N[C]2[CH]1)S[C@@H]3[C]([C]4[CH][CH][CH][CH][CH]4)[C]5C=C(Cl)[CH][CH][C]5NC3=O InChIKey=XSEWPNYLJJUMHI-OAQYLSRUSA-N InChI=1S/C23H17ClN3OS/c1-13-7-9-18-19(11-13)27-23(26-18)29-21-20(14-5-3-2-4-6-14)16-12-15(24)8-10-17(16)25-22(21)28/h2-12,21H,1H3,(H,25,28)(H,26,27)/t21-/m1/s1 InChI=1/C23H17ClN3OS/c1-13-7-9-18-19(11-13)27-23(26-18)29-21-20(14-5-3-2-4-6-14)16-12-15(24)8-10-17(16)25-22(21)28/h2-12,21H,1H3,(H,25,28)(H,26,27)/t21-/m1/s1/f/h25,27H 2878.6716592330 -1975.8765967 1-A 15455.8583 108 369 477 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.95009 -92.10349 -20.69343 -15.77648 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590.5536 632.4458 663.5442 672.4039 675.1367 689.1804 697.8891 710.4932 738.3250 760.4307 762.5377 786.4403 818.9800 825.1805 840.7991 861.0555 886.8741 908.7852 909.7606 922.0497 927.7721 939.8591 956.9345 974.7601 1010.0458 1025.6512 1043.7388 1057.1045 1067.6786 1077.3549 1088.3811 1092.6516 1111.2678 1117.8915 1128.4103 1141.7809 1151.9976 1157.4491 1173.2134 1190.6341 1207.7125 1233.4603 1237.6502 1244.8532 1256.6986 1283.1170 1299.8711 1308.8117 1317.1238 1334.8735 1346.8577 1348.7949 1377.8156 1386.0820 1396.1057 1405.7185 1432.6680 1452.4596 1483.1116 1495.5517 1532.3194 1559.1326 1569.9476 1572.6853 1607.5166 1609.2862 1628.0070 1629.2015 1641.1297 1657.3390 1667.0571 1670.3758 1711.9524 1742.9891 1766.5689 1780.7906 1786.1438 1812.8221 1832.8528 2061.1732 3210.0480 3259.5835 3265.9986 3289.3923 3366.5497 3376.1891 3382.3723 3390.2046 3394.3488 3394.6337 3400.0105 3407.9867 3413.6061 3418.0115 3454.0626 3811.7192 3898.5936 7.1945 6.8535 4.4751 5.6032 3.1501 1.4550 3.5943 7.7208 4.8591 5.7967 7.9087 6.6867 8.0141 5.0059 5.6232 7.2619 5.6429 7.7769 5.0069 5.8023 5.3455 3.6498 10.3284 5.0450 8.5825 6.1260 1.2694 2.9063 2.9883 4.5572 4.1364 4.6812 4.7032 5.6061 3.2655 8.8671 5.4784 3.2636 6.2155 4.5461 5.7988 6.6211 1.8821 6.5464 5.2071 2.3478 2.6238 3.5312 5.9644 4.4399 2.0374 5.3704 5.2166 5.5747 1.3960 4.7712 1.6671 1.2542 1.3864 4.7759 3.0428 2.4674 1.8128 7.4154 1.5431 5.0008 1.3211 1.6161 1.3973 2.3124 1.3704 1.3623 3.4576 1.5272 2.7236 1.8042 2.3024 1.6783 1.9244 2.1893 1.5140 2.4536 1.4731 1.4464 1.7560 2.1467 1.7820 4.1366 3.8864 2.0003 5.6159 1.7192 1.6318 1.6827 2.1490 2.5260 2.7704 1.2571 2.4123 2.2117 2.3476 2.1222 1.0442 1.1984 2.9947 3.3330 3.9226 4.7995 3.5744 4.5147 6.7303 4.8126 5.5732 6.2055 10.1592 1.0374 1.0846 1.1027 1.1028 1.0901 1.0931 1.0889 1.0914 1.0961 1.0922 1.0941 1.0974 1.0972 1.0966 1.0936 1.0794 1.0824 0.0002 0.0009 0.0037 0.0091 0.0084 0.0043 0.0126 0.0284 0.0230 0.0382 0.1143 0.1042 0.1506 0.1275 0.1588 0.2266 0.2462 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29.4121 7.4695 6.6653 15.3045 25.5161 5.5141 2.7981 19.4164 17.7312 38.8644 2.3558 3.5420 5.4197 1.0267 12.0072 103.5129 39.0342 11.4256 62.9444 18.3306 2.4262 2.4229 0.1906 28.6931 44.6821 4.5531 19.5140 42.0795 3.8585 77.6793 21.1824 6.2447 8.7525 0.5720 26.8888 19.2106 11.9329 14.5702 24.7397 0.1884 18.5032 12.0883 8.6782 2.5925 0.2001 171.0206 3.5986 155.0338 7.2420 59.1136 6.9077 10.1385 433.0512 107.7265 46.6230 80.5204 59.4314 103.7923 12.8483 55.2624 58.8424 3.5074 32.2639 31.7425 10.8131 181.7676 9.2274 67.8039 97.8583 161.5306 22.5138 856.9937 156.1129 83.8127 153.7493 6.0764 30.1982 135.0633 162.3407 25.8814 83.5314 465.3741 8.2924 4.0747 87.5133 305.9737 33.6240 468.0370 36.8548 124.9503 21.0458 20.8179 11.0493 10.7793 0.5049 1.1779 9.6468 0.2797 4.6226 7.0557 0.7128 2.4828 4.6843 177.9427 113.8228 1.8165 2.7510 8.6464 5.4697 3.1932 3.5397 8.5699 0.3117 3.8816 5.8925 1.3978 2.9151 0.9197 2.4677 7.9355 2.2641 1.2532 2.6974 1.3044 8.0013 1.9407 2.6230 10.6404 1.7036 5.6285 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1.00783 12.00000 14.00307 31.97207 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 34.96885 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 5581.7236 23906.9482 27549.5329 0.99998 -0.00666 -0.00093 0.00666 0.99997 0.00332 0.00090 -0.00333 0.99999 1 0.01552 0.00362 0.00314 0.32333 0.07549 0.06551 10.51 21.64 54.02 75.51 96.95 101.40 110.81 113.74 129.05 152.26 225.39 234.04 256.92 299.17 314.96 331.12 391.51 406.68 427.81 480.84 501.38 521.31 537.60 563.16 589.26 606.39 627.33 644.03 696.26 698.70 749.28 768.69 817.79 823.50 827.39 849.67 909.95 954.69 967.44 971.37 991.58 1004.11 1022.24 1062.29 1094.09 1097.12 1131.51 1178.33 1187.25 1209.72 1238.87 1276.01 1307.54 1308.94 1326.62 1334.86 1352.25 1376.82 1402.46 1453.23 1475.68 1501.71 1520.94 1536.15 1550.07 1565.94 1572.08 1598.87 1608.40 1623.53 1642.77 1657.47 1665.31 1687.99 1713.06 1737.63 1774.67 1780.70 1791.07 1808.11 1846.12 1870.22 1883.09 1895.05 1920.59 1937.83 1940.61 1982.37 1994.26 2008.68 2022.52 2061.29 2089.77 2133.87 2151.77 2204.67 2243.24 2258.80 2262.74 2312.86 2315.40 2342.34 2344.06 2361.22 2384.54 2398.52 2403.30 2463.12 2507.77 2541.70 2562.16 2569.86 2608.25 2637.07 2965.57 4618.54 4689.81 4699.04 4732.70 4843.71 4857.58 4866.48 4877.75 4883.71 4884.12 4891.86 4903.33 4911.42 4917.76 4969.63 5484.21 5609.21 0.376999 0.399733 0.400677 0.320921 -1975.499598 -1975.476864 -1975.475919 -1975.555676 2.675063D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE Cc1ccc2c(c1)[nH]c(n2)S[C@@H]3C(=c4cc(ccc4=[NH+]C3=O)Cl)c5ccccc5 C39248160 RHF 6-31G(d) (6D,10F) C1 418.078087 |X|Y|Z| 110.447040 50.848145 25.917892 52.602892 26 6 7 16 22 3 1 |36.858105| |12.607486|36.858105| |7.552177|13.503450|36.858105| |5.007494|7.807288|13.864761|36.858105| |4.442132|6.856993|8.043116|13.678191|36.858105| |5.052018|8.047625|7.000589|7.924919|13.746388|36.858105| |7.573834|13.804689|7.890202|6.725812|7.814284|13.704661|36.858105| |3.777724|5.125214|4.671959|5.406045|8.669440|13.742095|7.503283|53.358707| |3.516527|4.476456|3.928568|4.282323|6.017401|8.911213|6.501694|26.068266|0.500000| |3.207252|4.247347|4.297605|5.472126|9.014620|8.711323|5.350205|19.156197|0.251228|36.858105| |3.365462|4.590423|5.130899|7.539743|13.693131|8.381412|5.292243|11.708552|0.167466|14.922436|53.358707| |2.489284|3.058837|3.073581|3.678182|4.944483|4.906894|3.662280|9.562688|0.180768|10.750784|9.530728|388.023441| |2.241082|2.721187|2.885643|3.559991|4.442001|3.922369|3.050625|6.418584|0.116713|6.953139|8.919805|73.558521|36.858105| |2.439332|3.023816|3.315528|4.291028|5.394705|4.383113|3.333785|6.789118|0.117222|7.702268|11.960802|57.572404|17.580666|0.500000| |2.002572|2.376706|2.516012|3.025039|3.592351|3.230031|2.618069|5.119966|0.095991|5.008642|6.588602|49.758105|12.651066|0.246241|36.858105| |1.756870|2.038471|2.137020|2.496680|2.873648|2.653285|2.224768|4.146655|0.080290|3.788220|4.942559|36.791060|7.623561|0.160114|13.715021|36.858105| |1.594851|1.821848|1.906520|2.188402|2.454195|2.285811|1.964042|3.491654|0.068286|3.056875|4.046357|27.575916|4.949198|0.116448|7.667737|13.214869|36.858105| |1.443159|1.626914|1.691172|1.910450|2.115018|1.996462|1.745638|3.025609|0.059988|2.575078|3.396043|22.754768|3.868043|0.092918|5.142606|7.847444|14.148076|36.858105| |1.407877|1.582331|1.636482|1.839900|2.040038|1.940753|1.702219|2.953204|0.059030|2.496204|3.261440|22.266039|3.754455|0.089114|4.553405|6.813913|7.957075|13.410195|36.858105| |1.503342|1.702592|1.760204|1.993388|2.237048|2.125660|1.844432|3.272644|0.065342|2.805478|3.630768|25.791565|4.496283|0.103021|5.126090|7.761835|6.795415|7.842297|13.984424|36.858105| |1.686804|1.943004|2.021826|2.335795|2.676771|2.506946|2.122790|3.923471|0.077128|3.507710|4.517586|34.090787|6.721967|0.141494|7.809564|13.283475|7.740635|6.786466|7.952701|13.561725|36.858105| |1.804317|2.095236|2.179379|2.534360|2.940778|2.750059|2.303517|4.339261|0.084926|3.932045|5.023797|38.349478|7.791435|0.161302|6.758095|7.861815|5.142508|4.588554|5.271075|8.024677|14.136018|53.358707| |1.716534|1.971539|2.040534|2.338308|2.671059|2.526843|2.155187|3.931492|0.077888|3.435629|4.412290|31.608301|5.703238|0.129325|4.989470|5.732151|4.247135|4.045685|4.886271|7.474525|9.366559|25.910596|0.500000| |2.063023|2.453087|2.581579|3.091932|3.696852|3.358599|2.717582|5.350593|0.101136|5.184712|6.700272|49.857617|12.601485|0.250312|7.418558|6.611705|4.423082|3.754423|3.961009|5.175951|7.865006|18.685690|0.261317|36.858105| |2.146662|2.555148|2.697532|3.221844|3.805762|3.447533|2.811610|5.343129|0.100550|4.991806|6.645301|41.319693|8.006840|0.205733|5.215350|4.712092|3.492933|3.083495|3.281144|4.148883|5.491123|11.576644|0.218114|16.145345|73.516695| |1.307129|1.454567|1.509133|1.680598|1.827434|1.735281|1.545149|2.584342|0.051466|2.144135|2.854674|18.092326|2.923689|0.073361|3.684268|4.720534|7.087942|11.023597|7.017147|4.769984|4.202445|4.413236|0.082742|2.811085|4.296904|448.794386| |2.073365|2.464933|2.627067|3.162637|3.707386|3.301874|2.692155|5.092468|0.094312|4.842968|6.613138|41.433600|7.518478|0.194319|12.980895|7.560307|6.378791|4.400439|3.690596|3.832527|4.992075|6.051168|0.100139|4.898950|6.965879|28.024737|36.858105| |1.934570|2.254150|2.348655|2.726111|3.144429|2.935895|2.468929|4.535001|0.087045|4.003383|5.233162|34.283979|5.177241|0.131361|7.636848|6.128617|6.182053|4.424695|3.576372|3.527110|4.264161|5.022398|0.086069|3.821301|5.616739|29.817583|13.597874|36.858105| |1.937941|2.235374|2.330407|2.661698|2.986692|2.801274|2.413273|4.176280|0.080172|3.522343|4.725708|27.409101|3.951762|0.106634|5.070135|4.286814|4.479866|3.518352|2.904580|2.827399|3.268222|3.986709|0.070587|3.063673|4.706398|25.733835|7.902451|13.815600|36.858105| |2.076440|2.409486|2.569596|2.963369|3.237120|2.942828|2.545475|4.208287|0.078831|3.540552|5.016819|25.350886|3.736963|0.107177|4.487775|3.695555|3.732046|3.002909|2.547059|2.517713|2.914857|3.672387|0.065655|2.906249|4.576176|22.157384|6.858980|7.952088|13.717911|36.858105| |2.250782|2.671485|2.946329|3.547138|3.856512|3.309055|2.791223|4.637655|0.084046|4.074441|6.176772|27.810804|4.370805|0.133592|5.082285|3.939527|3.766682|2.990756|2.583270|2.617125|3.111214|4.012363|0.071143|3.295199|5.209158|21.371488|7.911778|6.862840|7.915667|13.746951|36.858105| |2.255952|2.719036|3.000825|3.730316|4.253045|3.565061|2.896467|5.186194|0.092700|4.926650|7.549110|35.344368|6.282886|0.197615|7.680784|5.209950|4.598114|3.476031|3.013689|3.136658|3.927406|5.077085|0.087129|4.313193|6.556315|23.442520|13.627619|7.887808|6.852673|7.944242|13.787855|36.858105| |17.553048|8.848950|6.746666|4.609529|3.989525|4.330220|5.889114|4.558869|0.086622|2.924397|4.219376|16.446328|2.110548|0.063806|1.919836|1.688062|1.548181|1.401274|1.358353|1.438979|1.607973|2.315793|0.044862|1.929290|3.531948|10.270055|2.015990|1.896544|1.927795|2.088718|2.251958|2.212273|0.500000| |17.587778|8.831170|5.555138|4.146905|3.957309|4.758316|7.268654|5.078058|0.100167|3.081822|4.237396|17.359684|2.152248|0.064020|1.929847|1.704863|1.550665|1.409518|1.379239|1.472099|1.643876|2.390603|0.046555|1.991106|3.670571|10.264483|1.989292|1.878018|1.878444|1.985242|2.118067|2.127002|0.301779|0.500000| |17.553286|8.851551|6.730412|4.606111|3.991974|4.337827|5.904541|4.567270|0.087096|2.929272|4.222456|16.469121|2.125777|0.064322|1.893138|1.675329|1.520906|1.384209|1.358107|1.453403|1.623447|2.376037|0.046479|1.992074|3.729323|10.072214|1.936998|1.797944|1.789387|1.911290|2.080418|2.102794|0.302291|0.301813|0.500000| |7.082228|8.888196|17.712249|8.995849|5.691965|5.017678|5.642041|5.033653|0.089355|3.496846|5.609165|18.816759|2.551523|0.080838|2.268184|1.956163|1.766969|1.579461|1.528169|1.633211|1.855727|2.704181|0.052028|2.318216|4.309286|11.425333|2.371843|2.137240|2.139916|2.373579|2.707065|2.714841|0.193818|0.141356|0.192902|0.500000| |4.085961|5.575070|8.901985|17.733400|8.854914|5.631321|4.876363|5.964202|0.099543|4.743011|9.105520|24.340307|3.540874|0.121300|3.055266|2.528575|2.227782|1.941576|1.862247|2.010548|2.354596|3.457787|0.065063|3.092334|5.722636|13.739764|3.205453|2.719854|2.659460|3.010588|3.708956|3.903044|0.108543|0.095539|0.108457|0.215319|0.500000| |6.961830|8.889340|5.605434|4.875482|5.584264|8.836101|17.721391|8.985415|0.181798|4.617236|5.856896|24.236274|2.778287|0.081972|2.418148|2.089807|1.858611|1.667236|1.633050|1.764951|2.009357|2.955913|0.056856|2.513282|4.602582|11.908759|2.471819|2.315622|2.266889|2.350136|2.513412|2.594934|0.151369|0.221317|0.151936|0.123803|0.106226|0.500000| |1.608972|1.836682|1.930357|2.215421|2.464129|2.282650|1.968438|3.445342|0.066965|2.998571|4.027559|25.994848|4.518239|0.111429|6.994261|8.768013|17.814196|9.091930|5.655766|4.920304|5.557464|5.667552|0.097562|3.843431|5.559014|53.989241|7.160982|7.603424|5.505911|4.443992|4.343149|5.139616|0.043700|0.043342|0.042440|0.049836|0.062910|0.051596|0.500000| |1.306908|1.455572|1.500066|1.669154|1.832854|1.755568|1.558649|2.648455|0.053266|2.198519|2.878878|19.122086|3.113477|0.075728|3.623540|4.923103|5.680077|8.841012|17.738439|9.028027|5.654140|5.788158|0.115272|3.312121|5.066569|54.037560|3.068315|3.027063|2.546702|2.257015|2.270894|2.585303|0.035083|0.035653|0.035128|0.039126|0.046901|0.041756|0.124823|0.500000| |1.452147|1.634365|1.681929|1.888496|2.107775|2.019194|1.767998|3.094489|0.062255|2.608443|3.369346|23.471991|3.932922|0.092263|4.157320|5.558294|4.913920|5.597698|8.991679|17.743824|8.864487|9.952207|0.225206|4.774184|7.207366|31.651013|3.218924|2.975764|2.456436|2.222228|2.314160|2.729364|0.038485|0.039606|0.039205|0.043471|0.052765|0.047230|0.107015|0.217281|0.500000| |1.813788|2.090636|2.145680|2.450742|2.829955|2.712716|2.306907|4.261881|0.084055|3.677717|4.644552|33.426676|4.834756|0.116793|7.020208|6.496259|6.912212|5.019730|3.998211|3.865840|4.563190|5.185533|0.089156|3.760122|5.481600|33.249849|8.853282|17.737676|8.969063|5.659408|4.949077|5.618234|0.049178|0.049372|0.046994|0.054353|0.067331|0.061021|0.223873|0.093329|0.089512|0.500000| |1.815792|2.060739|2.118207|2.366009|2.628168|2.525498|2.223355|3.757364|0.073660|3.062320|4.042763|23.884805|3.328965|0.088883|4.123574|3.706338|3.997447|3.297979|2.735025|2.618177|2.932014|3.571295|0.064260|2.689749|4.183269|25.166733|5.631125|8.953603|17.740360|8.896159|5.636207|4.943654|0.050366|0.049304|0.046580|0.054391|0.065197|0.058882|0.134107|0.067778|0.063792|0.216775|0.500000| |2.028126|2.314653|2.458768|2.766401|2.940881|2.710707|2.410460|3.791389|0.071701|3.077789|4.367720|21.523888|3.102780|0.089348|3.581386|3.068944|3.139543|2.624290|2.254422|2.214913|2.507057|3.187538|0.057936|2.504072|4.020610|19.964791|4.945883|5.657220|8.914782|17.732333|8.924160|5.653343|0.057405|0.053900|0.051762|0.063926|0.078017|0.062232|0.102066|0.056404|0.055020|0.124506|0.214720|0.500000| |2.343926|2.775847|3.143658|3.787925|3.902948|3.273324|2.815676|4.389375|0.078992|3.755268|5.930881|24.317383|3.790348|0.119417|4.135762|3.325189|3.178688|2.611657|2.300748|2.339190|2.737995|3.604305|0.065012|2.979062|4.852095|18.978767|5.638029|4.948855|5.635749|8.908617|17.744602|8.952862|0.065926|0.060458|0.060273|0.081517|0.113382|0.069662|0.099357|0.056935|0.058346|0.107494|0.123976|0.214957|0.500000| 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