Version2.2 2021-02-10T19:02:29Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 07-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@H]2OCc3cc(cc(c3O2)CSc4nnc(s4)SCC(=O)N)F C24453331 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@H]2OCc3cc(cc(c3O2)CSc4nnc(s4)SCC(=O)N)F C01[X(C19H16F1N3O3S3)] 129 C1 479 NC(=O)CSc1nnc(s1)SCc1cc(F)cc2c1O[C@H](OC2)c1ccccc1 NC(=O)CSc1nnc(s1)SCc1cc(F)cc2c1O[C@H](OC2)c1ccccc1 NC(=O)CSc1sc(SCc2cc(F)cc3CO[C@@H](Oc23)c4ccccc4)nn1 InChIKey=UBVUMVUXCIWMLC-KRWDZBQOSA-N InChI=1S/C19H16FN3O3S3/c20-14-6-12-8-25-17(11-4-2-1-3-5-11)26-16(12)13(7-14)9-27-18-22-23-19(29-18)28-10-15(21)24/h1-7,17H,8-10H2,(H2,21,24)/t17-/m0/s1 InChI=1/C19H16FN3O3S3/c20-14-6-12-8-25-17(11-4-2-1-3-5-11)26-16(12)13(7-14)9-27-18-22-23-19(29-18)28-10-15(21)24/h1-7,17H,8-10H2,(H2,21,24)/t17-/m0/s1/f/h21H2 c1ccc(cc1)[C@H]2OCc3cc(cc(c3O2)CSc4nnc(s4)SCC(=O)N)F C01[X(C19H16F1N3O3S3)] 129 C01 479 NC(=O)CSc1nnc(s1)SCc1cc(F)cc2c1O[C@H](OC2)c1ccccc1 NC(=O)CSc1nnc(s1)SC[C]1[CH][C]([CH][C]2[C]1O[C@H](OC2)[C]1[CH][CH][CH][CH][CH]1)F NC(=O)CSc1sc(SC[C]2[CH][C](F)[CH][C]3CO[C@@H](O[C]23)[C]4[CH][CH][CH][CH][CH]4)nn1 InChIKey=UBVUMVUXCIWMLC-KRWDZBQOSA-N InChI=1S/C19H16FN3O3S3/c20-14-6-12-8-25-17(11-4-2-1-3-5-11)26-16(12)13(7-14)9-27-18-22-23-19(29-18)28-10-15(21)24/h1-7,17H,8-10H2,(H2,21,24)/t17-/m0/s1 InChI=1/C19H16FN3O3S3/c20-14-6-12-8-25-17(11-4-2-1-3-5-11)26-16(12)13(7-14)9-27-18-22-23-19(29-18)28-10-15(21)24/h1-7,17H,8-10H2,(H2,21,24)/t17-/m0/s1/f/h21H2 3044.1437810131 -2408.6841357 1-A 20973.7591 116 363 479 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.00059 -91.97574 -91.97094 -26.31545 -20.60281 -20.58994 -20.54172 -15.60758 -15.60656 -15.59810 -11.37120 -11.35755 -11.34549 -11.34530 -11.33048 -11.31327 -11.30465 -11.28317 -11.27745 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6.3560 5.6527 8.8859 9.9326 6.0066 3.6416 3.4694 5.9819 4.5517 4.4248 10.0112 12.9488 12.7120 6.0512 5.7606 4.1142 3.8268 7.4469 4.0505 1.2649 5.8167 4.4020 9.6680 5.4199 12.6784 3.9961 5.4397 4.9144 12.7240 6.3720 1.6628 5.5671 5.6016 11.3163 3.7238 3.1347 2.9781 12.2706 1.9358 5.5737 5.5657 5.6833 2.9046 1.2487 2.3906 1.5618 1.7090 1.4390 1.9331 1.6469 4.4037 6.1498 4.2163 1.3622 2.9385 1.3486 2.1184 12.4708 2.3763 3.4269 11.0816 2.5838 1.9356 2.3688 11.1563 2.1647 2.7200 2.5191 1.1226 1.1520 1.6915 1.7297 2.0580 1.5336 1.6032 1.5785 1.4941 1.4418 1.3210 6.3803 1.4022 2.4522 1.3965 1.5710 1.1232 3.3578 1.9608 1.2552 1.1665 3.1497 2.3028 12.6447 12.6988 5.3677 1.2309 6.4915 6.4678 6.3886 9.9776 1.0828 1.0723 1.0595 1.0950 1.0619 1.1069 1.0870 1.1067 1.0915 1.0934 1.0957 1.0937 1.0954 1.0938 1.0467 1.1065 0.0001 0.0003 0.0008 0.0035 0.0072 0.0073 0.0088 0.0252 0.0236 0.0117 0.0284 0.0083 0.0736 0.1421 0.0713 0.0720 0.2158 0.2653 0.1804 0.1440 0.1425 0.2590 0.2288 0.2922 0.7110 1.0191 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9917.1301 30591.7021 38110.1817 0.99995 0.00742 0.00685 -0.00743 0.99997 0.00114 -0.00684 -0.00120 0.99998 1 0.00873 0.00283 0.00227 0.18198 0.05899 0.04736 9.76 11.53 19.43 42.11 50.91 54.95 59.66 78.50 104.52 123.91 140.22 155.01 166.90 185.79 198.51 211.52 292.08 306.35 324.85 372.79 379.92 390.04 420.21 481.68 499.52 525.86 612.94 625.23 641.42 651.40 655.48 713.43 738.18 768.46 778.09 787.32 837.31 851.12 887.94 927.70 933.73 938.47 956.14 976.56 979.97 983.64 1025.59 1044.62 1100.25 1120.51 1146.31 1174.67 1216.86 1242.51 1247.36 1270.08 1372.84 1382.41 1406.13 1424.30 1432.32 1448.30 1474.19 1523.07 1553.24 1569.40 1579.75 1592.61 1609.69 1624.22 1635.91 1657.03 1675.09 1685.82 1692.01 1713.06 1726.94 1739.81 1768.19 1770.30 1802.49 1836.72 1870.61 1875.79 1884.92 1919.99 1942.75 1957.98 1979.88 1989.38 2019.53 2056.82 2119.61 2121.21 2181.42 2208.24 2234.01 2261.15 2309.44 2312.21 2332.53 2340.72 2386.42 2390.15 2412.81 2420.21 2435.91 2573.03 2584.86 2612.66 2617.32 2628.97 2849.22 4565.33 4595.35 4699.93 4738.84 4743.78 4774.14 4830.53 4845.74 4848.52 4866.07 4867.96 4882.96 4888.62 4910.76 5523.39 5711.37 0.353509 0.378981 0.379925 0.289512 -2408.330626 -2408.305155 -2408.304211 -2408.394624 3.032467D-04 MUNgauss RevisionA2.1 retrievium 10-Feb-2021 DUDE c1ccc(cc1)[C@H]2OCc3cc(cc(c3O2)CSc4nnc(s4)SCC(=O)N)F C24453331 RHF 6-31G(d) (6D,10F) C1 449.033785 |X|Y|Z| 68.666872 124.397066 27.999242 62.072784 23 6 7 8 16 17 2 2 2 |36.858105| |13.767297|36.858105| |7.929521|13.739044|36.858105| |6.849850|7.924936|13.737602|36.858105| |7.935721|6.886563|7.946285|13.708482|36.858105| |13.741537|7.954167|6.879646|7.919910|13.769483|36.858105| |4.440558|5.024670|7.568639|12.618954|7.588986|5.032370|36.858105| |4.003291|4.417274|6.145444|8.865702|6.476992|4.537130|17.485334|0.500000| |3.840301|4.623607|6.946993|8.017460|5.226322|3.996316|13.811817|0.262258|73.516695| |3.012524|3.467863|4.637102|5.219642|3.958761|3.156304|8.214538|0.211388|24.162844|36.858105| |2.756055|3.011901|3.826840|4.588619|3.807374|3.003363|7.090494|0.186058|14.134522|12.609878|36.858105| |2.295746|2.473909|3.002439|3.440252|3.002077|2.474426|4.687955|0.129208|9.178893|7.520338|13.728718|36.858105| |2.117300|2.223863|2.622712|3.028317|2.773155|2.313934|3.911473|0.107908|7.112752|5.038246|8.005123|13.878469|36.858105| |2.231450|2.292804|2.680513|3.188545|3.028261|2.499743|4.049938|0.110058|6.869304|4.445745|6.865010|7.924270|13.821006|36.858105| |2.644086|2.697011|3.212011|4.028263|3.856956|3.046663|5.299625|0.138919|8.319727|5.026975|7.868651|6.827629|7.968536|13.749630|36.858105| |3.034804|3.202578|4.035136|5.258692|4.599343|3.464578|8.179833|0.200927|12.611287|7.643540|13.746025|7.949987|6.955912|7.966929|13.661305|36.858105| |3.854044|4.040596|5.311856|8.027795|6.807671|4.594873|13.572611|0.262467|14.825670|6.787625|7.997101|5.232063|4.653018|5.263296|8.071113|14.053014|73.516695| |2.715460|2.660352|3.054572|3.861022|4.035807|3.235867|4.561354|0.119117|6.823045|3.800931|5.009993|4.433435|5.044462|7.582136|12.642947|7.550706|12.057803|36.858105| |2.641737|2.576022|2.879642|3.475703|3.642228|3.079005|3.816265|0.094812|6.077637|3.285491|4.046129|3.665364|4.066941|5.432101|6.988922|5.405859|9.346628|10.405448|388.023441| |2.562954|2.404262|2.579628|3.064325|3.416229|3.036720|3.157142|0.080833|4.939074|2.626987|3.060864|2.807049|3.065278|3.871123|4.645012|3.873542|7.156746|6.944960|77.187856|36.858105| |2.541402|2.347028|2.498053|2.988521|3.426535|3.064188|3.056996|0.080583|4.679414|2.495405|2.885129|2.649723|2.888547|3.627002|4.326684|3.632152|6.784929|6.565280|50.259962|14.995578|53.358707| |2.359071|2.149196|2.228919|2.590768|2.987422|2.802392|2.576341|0.068461|4.009463|2.132696|2.395890|2.225514|2.396162|2.887526|3.299781|2.893745|5.439135|4.460758|34.721937|8.636893|18.919090|53.358707| |2.262541|2.068996|2.125244|2.420681|2.749490|2.630093|2.383858|0.062511|3.789173|2.009685|2.233729|2.085412|2.233158|2.646160|2.975979|2.651627|4.971759|3.845913|32.984084|8.024259|11.747968|20.403240|36.858105| |2.338886|2.182996|2.274812|2.587960|2.860539|2.683564|2.580153|0.065985|4.173041|2.210186|2.480977|2.311528|2.481174|2.960445|3.348637|2.964537|5.503013|4.294988|44.494534|10.918091|10.206487|10.209517|10.920262|388.023441| |2.004998|1.828965|1.842420|2.042199|2.297641|2.271037|1.985079|0.052485|3.207856|1.705245|1.855931|1.749957|1.854637|2.131523|2.335140|2.136046|3.994588|2.839903|23.325874|4.637516|6.637255|9.597169|10.842903|44.542968|388.023441| 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|1.664917|1.513465|1.503799|1.640080|1.839124|1.856323|1.589555|0.043399|2.570031|1.380210|1.474480|1.404233|1.473717|1.647647|1.766766|1.650631|3.072817|2.052769|15.051329|2.623871|4.019359|5.065051|3.734483|19.965347|34.115377|7.914023|14.101585|15.110299|53.358707| |1.845357|1.931394|2.229536|2.504610|2.323951|1.992242|3.088852|0.086090|5.673975|3.915698|5.301738|8.168844|14.313854|8.161809|5.293589|4.681114|6.242774|3.930773|23.960082|2.667058|3.445687|2.931896|2.026035|15.865107|12.191334|1.639292|1.452769|2.460720|1.886746|97.533100| |17.714534|8.913434|5.640434|4.939754|5.644231|8.906176|3.550565|0.091061|5.637907|2.581748|2.386312|2.033438|1.894693|1.992637|2.319193|2.599464|5.656718|2.400657|16.852280|2.348633|3.183620|3.021431|2.150416|15.626312|13.851284|1.894631|1.722444|2.936204|2.244088|3.765895|0.500000| |8.917165|17.715128|8.928085|5.644430|4.958880|5.650416|4.097568|0.102654|7.140223|3.132704|2.696929|2.264836|2.035207|2.071750|2.383429|2.792094|5.994127|2.333587|16.261307|2.140553|2.835993|2.626879|1.875280|14.076019|11.970178|1.617881|1.473868|2.527727|1.919381|4.031773|0.214764|0.500000| |5.647229|8.918591|17.762720|8.930984|5.653354|4.959012|7.019222|0.162185|14.121201|5.198040|3.979256|3.131120|2.665956|2.649643|3.099674|3.944066|8.657140|2.851060|19.163326|2.372040|3.103425|2.771416|1.952211|14.974932|12.110405|1.629303|1.463584|2.495991|1.901554|5.123429|0.124151|0.215526|0.500000| |5.650240|4.960941|5.650273|8.908148|17.741173|8.938891|7.042491|0.176804|8.464921|3.840853|3.939448|3.129706|2.968466|3.352852|4.413182|5.051160|13.411378|4.895508|29.682088|3.984181|5.603693|4.733310|3.099844|22.566297|17.892500|2.465698|2.099318|3.459774|2.711324|5.548160|0.124237|0.107656|0.124258|0.500000| |8.906392|5.650913|4.955419|5.640998|8.935938|17.716720|4.104793|0.106153|5.919755|2.746501|2.685923|2.265453|2.161848|2.361883|2.850154|3.115436|7.068569|3.128972|21.366801|3.110655|4.374803|4.108027|2.818589|19.808458|17.457444|2.427938|2.130874|3.546949|2.764894|4.231321|0.214578|0.124136|0.107626|0.216043|0.500000| |2.869880|3.293346|4.309692|4.739413|3.681151|2.987117|6.989499|0.213969|16.541460|17.507748|8.850703|6.519934|4.545333|3.971201|4.342752|6.048100|9.850870|3.395324|20.454017|2.381740|3.143685|2.718243|1.870188|14.334542|11.399510|1.552697|1.385419|2.342948|1.813474|8.291829|0.068889|0.083530|0.134429|0.099336|0.072705|0.500000| |2.762183|3.207847|4.149558|4.357560|3.397013|2.820914|5.939886|0.149880|16.958484|17.623682|8.872628|6.842624|4.657523|3.984893|4.272444|5.842634|9.280129|3.320683|21.517768|2.426197|3.100255|2.682662|1.883286|14.870529|11.485085|1.532274|1.369210|2.336200|1.774961|8.546976|0.066823|0.082832|0.133578|0.090576|0.068765|0.301388|0.500000| |2.130858|2.319448|2.787887|3.079091|2.672733|2.252526|4.038583|0.112799|8.257290|6.887069|8.852894|17.719699|8.982568|5.653532|4.928935|5.635874|7.479411|3.546379|21.780811|2.430108|3.137864|2.691505|1.868541|14.630698|11.342322|1.526071|1.360669|2.311317|1.771151|16.722142|0.052871|0.059926|0.082441|0.075969|0.057321|0.179070|0.195031|0.500000| |2.041179|2.069926|2.366103|2.772975|2.704106|2.285321|3.358614|0.091833|5.667907|3.554760|4.949579|5.659297|8.974941|17.734357|8.880822|5.643902|7.525611|6.980878|37.888508|3.972455|5.102070|4.078767|2.742181|21.674471|15.681687|2.095146|1.801436|3.013901|2.313645|16.745602|0.051236|0.052294|0.064586|0.083507|0.060972|0.090423|0.090746|0.124869|0.500000| |3.084644|2.957261|3.390613|4.466716|4.949225|3.829423|5.111980|0.134285|7.128388|3.788376|4.710166|3.971702|4.227888|5.665026|8.861366|7.109496|13.693717|17.692757|56.556278|6.653744|9.453894|6.428119|3.941773|29.767242|20.692615|2.799928|2.292448|3.740305|2.917818|7.569419|0.074839|0.070728|0.085477|0.180676|0.103449|0.095398|0.090216|0.090357|0.143009|0.500000| |2.405344|2.341808|2.635697|3.232492|3.406275|2.833225|3.728944|0.101218|5.720288|3.261719|4.203930|3.976132|4.741884|7.149927|8.878143|5.654476|8.933889|17.655111|56.524892|6.589803|9.337593|6.368078|3.911451|29.568612|20.570196|2.784602|2.282213|3.724488|2.905973|8.777990|0.060037|0.057794|0.068847|0.113202|0.077582|0.083407|0.080439|0.090570|0.212797|0.301982|0.500000| 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