Version2.0 2020-08-09T18:12:45Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 05-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COc1cc2cc([nH]c2c(c1)OC)C(=O)OCC(=O)Nc3c(ccs3)C(=O)N C45860592 RHF 6-31G(d) (6D,7F) COc1cc2cc([nH]c2c(c1)OC)C(=O)OCC(=O)Nc3c(ccs3)C(=O)N C01[X(C18H17N3O6S1)] 129 C1 458 COc1cc(OC)cc2c1[nH]c(c2)C(=O)OCC(=O)Nc1sccc1C(=O)N COc1cc(OC)cc2c1[nH]c(c2)C(=O)OCC(=O)Nc1sccc1C(=O)N COc1cc(OC)c2[nH]c(cc2c1)C(=O)OCC(=O)Nc3sccc3C(N)=O InChIKey=DSKXCUKHCPPLLZ-UHFFFAOYSA-N InChI=1S/C18H17N3O6S/c1-25-10-5-9-6-12(20-15(9)13(7-10)26-2)18(24)27-8-14(22)21-17-11(16(19)23)3-4-28-17/h3-7,20H,8H2,1-2H3,(H2,19,23)(H,21,22) InChI=1/C18H17N3O6S/c1-25-10-5-9-6-12(20-15(9)13(7-10)26-2)18(24)27-8-14(22)21-17-11(16(19)23)3-4-28-17/h3-7,20H,8H2,1-2H3,(H2,19,23)(H,21,22)/f/h21H,19H2 COc1cc2cc([nH]c2c(c1)OC)C(=O)OCC(=O)Nc3c(ccs3)C(=O)N C01[X(C18H17N3O6S1)] 129 C01 458 COc1cc(OC)cc2c1[nH]c(c2)C(=O)OCC(=O)Nc1sccc1C(=O)N CO[C]1[CH][C]([CH][C]2[C]1NC(=[CH]2)C(=O)OCC(=O)N[C]1SC=[CH][C]1C(=O)N)OC CO[C]1[CH][C](OC)[C]2NC(=C[C]2[CH]1)C(=O)OCC(=O)N[C]3SC=C[C]3C(N)=O InChIKey=DSKXCUKHCPPLLZ-UHFFFAOYSA-N InChI=1S/C18H17N3O6S/c1-25-10-5-9-6-12(20-15(9)13(7-10)26-2)18(24)27-8-14(22)21-17-11(16(19)23)3-4-28-17/h3-7,20H,8H2,1-2H3,(H2,19,23)(H,21,22) InChI=1/C18H17N3O6S/c1-25-10-5-9-6-12(20-15(9)13(7-10)26-2)18(24)27-8-14(22)21-17-11(16(19)23)3-4-28-17/h3-7,20H,8H2,1-2H3,(H2,19,23)(H,21,22)/f/h21H,19H2 2571.1594098053 -1701.5775966 1-A 21121.0799 105 353 458 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98552 -20.62204 -20.59630 -20.57749 -20.55745 -20.55438 -20.53747 -15.61864 -15.60080 -15.59688 -11.39030 -11.37699 -11.37225 -11.33885 -11.31437 -11.30353 -11.28875 -11.28642 -11.27746 -11.27012 -11.26393 -11.25617 -11.25487 -11.24870 -11.22782 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4.9255 5.3437 4.7561 1.7264 6.5333 1.2898 5.0263 2.4936 5.0087 7.8048 2.0636 7.1778 4.1632 6.8108 6.4166 9.8583 6.2383 1.2452 5.3780 2.2014 5.4884 6.1714 1.7650 6.3772 2.6452 4.1439 5.0264 5.5152 2.7542 3.1652 3.3418 4.4452 4.8412 6.9379 1.4802 7.1896 1.1573 4.0243 6.3011 6.2275 6.0902 4.7506 1.5426 5.2125 1.5047 1.6061 4.4620 1.3172 5.1699 7.6185 4.5437 5.1478 2.1259 3.1108 2.4966 1.7359 1.7591 1.5611 5.5441 1.2640 1.2661 2.9990 2.1162 2.7327 2.1591 1.4051 1.6934 2.3851 3.2526 1.0813 3.9115 3.4378 4.0053 2.3119 5.0788 3.6412 1.9083 2.9478 3.0916 4.4715 1.2062 1.1975 1.2260 1.0480 1.0487 1.0941 1.1305 3.2086 3.9562 5.2333 2.6623 5.5724 1.3187 7.7084 6.0494 10.9467 11.8110 1.0351 1.0339 1.0587 1.1071 1.1077 1.1077 1.1006 1.1024 1.0913 1.0931 1.0899 1.0994 1.0980 1.0804 1.0483 1.0819 1.1041 0.0102 0.0002 0.0006 0.0020 0.0013 0.0111 0.0104 0.0238 0.0347 0.0334 0.0235 0.0563 0.0832 0.0460 0.1132 0.0861 0.1152 0.1104 0.0477 0.2334 0.0585 0.2336 0.1197 0.2869 0.4773 0.1273 0.5017 0.3170 0.5449 0.6545 1.0233 0.8765 0.1808 0.7822 0.3776 0.9661 1.1981 0.3507 1.3475 0.6313 1.0133 1.2443 1.4506 0.7591 0.9007 0.9595 1.3298 1.6654 2.4694 0.5311 2.6373 0.4345 1.5891 2.7222 2.8447 2.8345 2.2852 0.7866 2.7321 0.7894 0.8963 2.6008 0.8024 3.2636 5.2081 3.2388 3.6932 1.5880 2.5276 2.0570 1.4635 1.5736 1.4093 5.3040 1.2439 1.2496 2.9630 2.1163 2.7791 2.2173 1.4684 1.8381 2.6959 3.7318 1.2458 4.5624 4.1843 5.1821 3.0366 6.8832 5.1139 2.7626 4.2892 4.6430 6.8718 1.8886 1.9069 1.9552 1.6791 1.6889 1.7765 1.8404 5.2753 6.9254 9.4651 4.8617 10.5388 2.5095 15.3463 12.8909 25.6835 27.9745 6.2456 6.2825 6.5975 6.9283 7.0016 7.1076 7.1491 7.2121 7.4119 7.4343 7.5860 7.6848 7.7047 8.9017 9.1878 9.7330 10.3819 228.4050 1.1759 0.0068 0.8729 3.9065 0.7050 0.7349 1.9465 13.9036 13.5945 0.2632 25.1745 1.7558 10.5812 0.0473 5.2247 9.8989 0.3007 0.6749 8.7810 0.1172 13.0131 0.5062 3.7592 1.6406 4.8910 4.0677 1.9037 3.9279 0.4409 2.0683 7.1279 98.2693 2.1562 25.2462 12.6226 6.0320 0.3816 52.9611 25.4994 6.6892 5.1131 16.2819 6.7776 0.0660 2.3781 27.1514 14.7003 66.3828 4.4796 0.0893 153.9592 23.7512 37.7953 43.9568 5.6685 4.1434 33.3397 3.0823 10.2644 53.5909 4.8119 0.0816 52.4773 30.3310 52.4848 32.1593 0.0588 14.1674 24.3540 8.5725 7.9146 2.4285 118.7941 2.4350 3.4981 123.2274 133.3279 171.8446 73.0712 0.1146 24.5920 636.7116 1073.0106 2.4626 156.0134 247.2421 352.4273 180.5128 276.5665 14.1385 157.5909 3.8479 90.9521 90.6937 24.0088 5.9684 4.3826 3.1643 5.6835 17.1467 31.4599 1.8783 259.1835 473.7818 542.9698 112.1995 245.2541 122.3724 382.0107 534.1262 152.0981 57.9441 52.2680 22.5328 61.2232 52.6084 9.8092 54.9016 31.9085 15.3539 6.6176 6.1241 2.8327 0.4870 214.2843 97.5105 192.0687 60.2005 0.1581 0.4695 0.6988 0.1373 0.1750 4.7143 0.5102 0.1312 0.6524 1.1236 0.7205 0.6132 0.3254 1.2342 1.2370 0.5075 1.4796 2.2884 1.6390 0.0624 0.0659 1.4866 0.0349 0.2716 0.5352 0.1784 2.8555 2.0628 0.9339 0.2493 3.9129 4.1422 0.9843 3.2217 5.5671 1.9741 5.0154 0.5274 2.0013 1.8840 1.4883 2.5656 13.5271 1.1641 0.8851 0.7673 0.8922 4.7584 3.2789 3.2487 4.7097 1.0356 1.8956 0.8319 4.3426 15.1680 0.9448 2.6662 3.8615 7.2834 1.4112 1.1232 1.4126 15.2894 43.3126 36.9769 19.1318 0.2534 2.4956 4.9362 9.6956 25.2605 27.9686 11.2365 4.2580 5.2901 3.7626 11.6706 33.2477 11.4486 9.4801 17.7467 27.4447 5.5519 13.3842 18.1360 19.8871 35.0301 6.1970 238.2697 37.6505 11.7450 147.6683 3.7518 103.6832 0.9349 37.9178 5.4775 20.6976 29.2240 10.8402 8.9570 136.8129 52.5289 466.8143 10.8136 46.8193 7.5925 28.1916 10.7224 6.0206 205.0651 106.1744 107.8271 83.2004 45.8915 48.2901 38.7316 166.1328 101.2285 94.6356 98.2025 69.2233 146.3576 75.4897 60.6522 126.4366 60.2368 46.7848 0.7500 0.7500 0.7500 0.7277 0.7500 0.7500 0.7500 0.7498 0.7500 0.7500 0.7500 0.7500 0.3059 0.7500 0.7500 0.4522 0.2636 0.7500 0.7500 0.7484 0.7497 0.1301 0.7499 0.7500 0.6429 0.7500 0.5399 0.1200 0.6717 0.7500 0.2583 0.5312 0.7495 0.3192 0.7500 0.5024 0.4162 0.7500 0.2310 0.7500 0.7500 0.6132 0.3291 0.7500 0.7500 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|1.458468|2.725960|1.719841|1.779550|2.035199|2.155501|2.546624|3.634584|0.084582|2.276342|2.148245|1.860623|4.187526|2.153232|2.855392|4.653942|6.325090|4.089077|6.051267|11.991317|9.458687|11.003776|7.387009|7.442697|10.995205|388.023441| |1.247407|2.360652|1.464570|1.554631|1.755922|1.933143|2.205745|2.905337|0.063377|1.851778|1.699592|1.519789|3.131240|1.604192|2.602173|4.650272|5.324094|3.794707|4.433002|6.648099|8.829808|7.650700|12.884761|7.299177|5.098330|33.843758|36.858105| |1.296110|2.472138|1.538641|1.651300|1.878110|2.103851|2.409033|3.103250|0.067055|1.961354|1.773940|1.584198|3.230146|1.637376|2.921422|5.343751|5.930843|4.411738|4.825523|6.845759|9.626994|6.678227|8.070973|5.148917|4.072369|29.721209|15.694678|73.516695| |1.146267|2.158357|1.327244|1.401884|1.563358|1.705626|1.911317|2.524272|0.054589|1.637337|1.517689|1.372435|2.789804|1.445886|2.206952|3.969141|4.397863|3.000632|3.377829|5.293965|6.061939|5.179549|7.884719|6.436044|4.457113|27.226544|14.137471|15.232245|53.358707| |17.547356|16.429188|6.975148|4.766033|3.797545|2.969677|2.692327|4.056899|0.076369|3.765887|4.610656|6.748583|6.897542|4.061481|2.232371|3.637380|3.747586|1.826467|1.738052|3.261439|2.104867|1.442660|1.308500|1.245177|1.304390|10.510035|1.250129|2.302152|1.563633|0.500000| |17.547345|16.429246|6.976746|4.767356|3.798473|2.970329|2.692843|4.057617|0.076381|3.766643|4.611296|6.749108|6.898015|4.061414|2.232748|3.637989|3.748149|1.826717|1.738262|3.261800|2.105110|1.442804|1.308621|1.245278|1.304491|10.510967|1.250247|2.302393|1.563767|0.298836|0.500000| |17.637749|17.033620|5.861119|4.431022|3.414986|2.759349|2.445973|3.544823|0.066312|3.199946|3.631369|4.911723|5.460576|3.121878|2.059718|3.424380|3.413991|1.684069|1.589003|2.942547|1.943540|1.331178|1.217159|1.156621|1.202522|9.598770|1.173139|2.166865|1.474465|0.300360|0.300355|0.500000| |4.869227|13.452653|9.004338|17.748035|8.756606|6.414917|4.530897|5.864809|0.098400|5.583956|4.879415|5.602349|6.453466|3.108840|3.459564|5.778029|5.199566|2.443007|2.157304|3.887105|2.570054|1.690330|1.522523|1.403985|1.440428|11.754622|1.486538|2.816495|1.834495|0.119678|0.119710|0.121351|0.500000| |2.853654|6.333786|4.346853|6.212254|8.456556|17.805795|8.813340|7.943223|0.126593|5.772399|4.142623|3.797135|6.025282|2.752931|6.589064|11.654989|8.156701|3.658964|2.935702|5.050853|3.413427|2.142103|1.901659|1.698612|1.717133|14.271750|1.883504|3.673478|2.275841|0.075471|0.075487|0.072428|0.173473|0.500000| |7.607858|12.640737|8.822642|5.622049|4.957121|3.635111|3.433144|5.643323|0.106637|5.681520|8.997225|17.812245|12.538859|7.438341|2.735678|4.285299|4.672541|2.207544|2.116497|4.063671|2.502509|1.705245|1.519597|1.441411|1.526509|12.579030|1.432584|2.635334|1.771402|0.228610|0.228544|0.147919|0.124006|0.086978|0.500000| |4.057294|6.848864|4.526650|3.704694|3.773235|3.069921|3.165752|5.445700|0.113267|4.763552|7.051955|6.687552|16.454784|17.564211|2.644144|4.077592|4.784378|2.285334|2.286742|4.547443|2.691450|1.865863|1.647030|1.582084|1.708208|14.238154|1.521757|2.761841|1.876340|0.128054|0.117693|0.092576|0.086070|0.073443|0.223283|0.500000| |3.120042|5.433862|3.587672|3.156915|3.396551|2.912217|3.158720|5.553951|0.124315|4.412651|5.884312|4.884148|16.994256|17.649605|2.722273|4.145715|5.139536|2.469246|2.556583|5.257186|2.983493|2.091299|1.823334|1.763930|1.937777|16.434396|1.655286|2.977363|2.029611|0.092567|0.092567|0.073958|0.074541|0.069601|0.145550|0.299815|0.500000| |4.057899|6.849198|4.526973|3.704972|3.773527|3.070128|3.165954|5.446062|0.113273|4.763943|7.052536|6.687989|16.454860|17.564200|2.644282|4.077800|4.784613|2.285432|2.286831|4.547593|2.691560|1.865922|1.647072|1.582118|1.708244|14.238562|1.521795|2.761926|1.876376|0.117722|0.128072|0.092588|0.086076|0.073448|0.223281|0.298755|0.299813|0.500000| |1.764717|3.475799|2.253862|2.519559|3.079011|3.736721|4.781074|5.653724|0.121377|3.237106|2.707296|2.314360|4.799403|2.280671|7.227890|12.800846|16.531673|17.594882|8.873560|10.947575|9.716708|4.769259|3.870333|3.066634|2.986343|26.613976|3.856893|8.202484|4.169672|0.049022|0.048389|0.045271|0.065820|0.099307|0.057933|0.059822|0.063276|0.058674|0.500000| |1.764776|3.475843|2.253892|2.519606|3.079066|3.736819|4.781166|5.653741|0.121376|3.237134|2.707308|2.314377|4.799388|2.280686|7.228047|12.801667|16.531629|17.594904|8.873481|10.947125|9.717475|4.769293|3.870303|3.066606|2.986329|26.614121|3.856849|8.202582|4.169566|0.048385|0.049031|0.045272|0.065821|0.099310|0.057934|0.058672|0.063277|0.059825|0.302398|0.500000| |1.483979|2.852190|1.806862|1.952478|2.280376|2.591859|3.105255|3.997636|0.088307|2.427460|2.153954|1.878599|3.945939|1.954936|3.953626|6.977387|8.739374|7.569539|9.218087|10.771165|25.844150|9.540142|7.452895|4.817090|4.303807|37.540919|7.604141|17.791822|6.765794|0.041220|0.041225|0.038387|0.051327|0.069310|0.048309|0.051006|0.055603|0.051008|0.208598|0.208618|0.500000| |1.153789|2.146776|1.321143|1.371190|1.523721|1.622002|1.827722|2.502906|0.055236|1.632177|1.546083|1.391255|2.911982|1.532001|2.045023|3.540645|4.166123|2.719240|3.294517|5.608094|5.624379|5.703153|8.535830|17.750328|9.001566|37.710502|6.467672|8.169744|9.305836|0.032325|0.032327|0.030164|0.036223|0.043359|0.037037|0.040423|0.044721|0.040423|0.074287|0.074286|0.110657|0.500000| |1.246979|2.299983|1.422656|1.455012|1.618873|1.688477|1.919404|2.721058|0.061392|1.776624|1.714998|1.528109|3.318644|1.766029|2.091667|3.505032|4.343962|2.713255|3.438626|6.432259|5.349491|5.424471|5.672609|8.797396|17.793348|55.344159|4.032079|5.922494|5.079023|0.035150|0.035152|0.032379|0.037965|0.044324|0.041002|0.046268|0.052696|0.046269|0.071912|0.071912|0.096445|0.205879|0.500000| |1.108278|2.076201|1.273028|1.335810|1.481953|1.601002|1.787162|2.385905|0.051742|1.558269|1.457515|1.321310|2.694234|1.407277|2.032826|3.621136|4.048524|2.700350|3.078569|4.972411|5.359929|4.775231|7.253295|7.205433|4.792902|27.091500|9.203723|10.811506|26.172481|0.030907|0.030910|0.029113|0.035630|0.043446|0.034976|0.037302|0.040498|0.037302|0.075818|0.075816|0.116202|0.247719|0.113771|0.500000| |1.113801|2.100840|1.287329|1.364319|1.515604|1.659893|1.843384|2.411123|0.051652|1.572459|1.453907|1.322260|2.651639|1.374436|2.129684|3.885810|4.168333|2.827180|3.061442|4.779598|5.312060|4.244659|5.741874|4.817188|3.617384|22.975941|9.472747|13.955805|26.066207|0.030948|0.030951|0.029326|0.036632|0.045569|0.034799|0.036505|0.039159|0.036506|0.081171|0.081170|0.123966|0.141722|0.086775|0.309917|0.500000| 1699.443334 -9146.583542 3368.675498 -194.272501 -4272.737211 2571.159595 -1701.577616 2.001256 4089600000000003 445BF906FFE98362 43E10CD111035C45 417945897FFFFFFD 4030000000000000 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