Version2.4 2021-05-20T12:04:26Z 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 Cc1ccc(c(c1)[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4)C C64612756 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4)C C01[X(C20H21N4O3S1)] 141 C1 466 Cc1ccc(c(c1)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1)C Cc1ccc(c(c1)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1)C Cc1ccc(C)c([N-][S](=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4)c1 InChIKey=WQGNQOUOWLWSTO-PMACEKPBSA-N InChI=1S/C20H21N4O3S/c1-13-8-9-14(2)17(10-13)24-28(25,26)16-11-18(21-12-16)20-23-22-19(27-20)15-6-4-3-5-7-15/h3-10,12,19-20,22-23H,11H2,1-2H3/q-1/t19-,20-/m0/s1 InChI=1/C20H21N4O3S/c1-13-8-9-14(2)17(10-13)24-28(25,26)16-11-18(21-12-16)20-23-22-19(27-20)15-6-4-3-5-7-15/h3-10,12,19-20,22-23H,11H2,1-2H3/q-1/t19-,20-/m0/s1 Cc1ccc(c(c1)[N-]S(=O)(=O)C2=CN=C(C2)[C@H]3NN[C@@H](O3)c4ccccc4)C C01[X(C20H21N4O3S1)] 141 C01 466 Cc1ccc(c(c1)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1)C C[C]1[CH][CH][C]([C]([CH]1)[N][S]([O])([O])C1=CN=C(C1)[C@H]1NN[C@@H](O1)[C]1[CH][CH][CH][CH][CH]1)C C[C]1[CH][CH][C](C)[C]([CH]1)[N][S]([O])([O])C2=CN=C(C2)[C@H]3NN[C@@H](O3)[C]4[CH][CH][CH][CH][CH]4 InChIKey=RMPMRJFXWFQCNV-PMACEKPBSA-N InChI=1S/C20H21N4O3S/c1-13-8-9-14(2)17(10-13)24-28(25,26)16-11-18(21-12-16)20-23-22-19(27-20)15-6-4-3-5-7-15/h3-10,12,19-20,22-23H,11H2,1-2H3/t19-,20-/m0/s1 InChI=1/C20H21N4O3S/c1-13-8-9-14(2)17(10-13)24-28(25,26)16-11-18(21-12-16)20-23-22-19(27-20)15-6-4-3-5-7-15/h3-10,12,19-20,22-23H,11H2,1-2H3/t19-,20-/m0/s1 2640.1026477622 -1609.3690681 1-A 18619.9752 105 361 466 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.03063 -20.50271 -20.37176 -20.36965 -15.52589 -15.51854 -15.46978 -15.36417 -11.25019 -11.24263 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494.4629 498.0376 502.4991 513.9379 557.4092 570.9029 588.3343 615.1048 647.9436 674.7570 677.9559 697.6999 707.5512 747.5842 765.0775 771.8019 781.1876 802.9927 833.7061 846.9647 865.0322 867.4279 930.4784 933.1914 960.1165 962.9097 964.1047 984.6152 999.1022 1015.8829 1024.6067 1045.6927 1051.7840 1069.0932 1085.7843 1091.5394 1105.8805 1108.3151 1109.1977 1125.5537 1128.0880 1130.4604 1145.3848 1163.5190 1169.6637 1173.8239 1183.3057 1192.9311 1208.0224 1212.7251 1222.0788 1227.7005 1236.1346 1251.0261 1271.2170 1295.3158 1300.2601 1322.8650 1328.0930 1330.0971 1335.5644 1345.9304 1361.7807 1430.5295 1440.3072 1445.1788 1448.8053 1468.1740 1491.2883 1507.8859 1517.1763 1537.8028 1552.8559 1560.7433 1575.2474 1578.2666 1579.7059 1617.8461 1622.5660 1632.4348 1636.3378 1647.8823 1654.6459 1668.2352 1674.0871 1763.0177 1785.7624 1795.8820 1805.6148 1815.8459 1866.1962 3188.0647 3190.1769 3194.1108 3239.9105 3242.7819 3244.4563 3252.2294 3253.0893 3266.8648 3287.6095 3311.4697 3340.0653 3348.7423 3360.7434 3372.1431 3379.4454 3382.2681 3415.2948 3461.0014 3618.3914 3816.3907 4.2566 5.2048 4.0033 7.3591 5.4941 1.1044 4.1320 5.5308 5.0158 6.0104 4.9046 2.9816 6.3945 5.6205 1.1067 3.4662 5.8796 4.6576 5.2369 4.7736 4.3378 2.9931 3.7090 4.1462 4.6006 4.7738 5.8547 2.9524 4.1803 4.2196 3.0442 3.7574 2.8780 3.7540 7.3368 8.9880 4.1421 4.9550 4.0820 6.3417 4.0429 2.6947 9.4477 4.2394 5.4327 1.8695 3.1018 5.2956 1.8008 3.6153 1.2198 4.2118 4.0059 5.9868 1.5708 1.2497 2.7231 5.1343 2.1079 1.3013 1.6003 1.4594 1.9325 5.0174 5.3952 2.2045 2.1305 1.8243 1.3274 1.5312 2.4205 2.9976 1.4957 1.4842 3.1899 1.8786 4.5299 3.3474 2.2407 2.1621 2.8186 1.3649 2.5229 4.7869 1.9268 1.2816 1.9852 1.6598 1.9853 2.2472 6.3414 2.0857 2.4871 2.7097 1.4682 1.4812 1.3546 2.0064 1.4616 1.2658 1.8222 1.5154 1.2964 2.0409 1.1520 1.6414 2.0648 1.0480 1.0465 1.1156 1.0982 1.2255 2.6405 2.2535 4.9531 5.3350 5.3530 8.0223 5.3011 8.5348 1.0382 1.0364 1.0860 1.1020 1.0618 1.1002 1.1027 1.1009 1.0867 1.1016 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7.1944 7.1775 7.2562 7.3325 7.3429 7.4013 7.5155 7.7504 8.2908 9.2450 0.7231 0.1925 0.3236 1.4114 3.0015 0.2206 0.1474 0.0744 1.1819 1.9135 2.8497 1.6727 4.3634 1.0823 0.0537 0.1695 0.2547 0.6138 18.8590 14.9002 5.2947 0.7615 1.5531 3.6124 7.6345 9.5077 8.3709 0.0537 5.8243 6.9995 2.4818 5.0880 2.9134 2.9780 6.0707 9.9184 12.1884 83.1338 11.8775 0.3989 44.7414 21.6401 257.9331 4.5393 10.3714 44.6583 4.3043 9.3501 48.0319 22.4102 29.1913 11.4404 21.7785 60.7184 17.9063 0.2516 26.7225 43.0826 23.6877 1.3912 18.0665 3.9573 73.9657 8.5171 4.0313 92.0540 167.4692 28.1927 0.8048 12.1859 27.0473 62.5097 1.6857 1.7545 19.0593 3.1724 333.3817 72.4310 71.1348 15.1597 158.4990 59.4206 140.9950 106.6258 2.9099 6.2781 5.6217 32.1638 86.9198 108.9088 173.1620 18.7271 130.5748 371.2447 191.0226 133.5586 10.6692 21.1216 66.2509 67.4006 32.9103 28.2562 9.1157 151.5900 9.9274 45.4928 12.1610 1.1109 1.6768 10.7549 29.1849 54.5203 174.1991 3.4174 33.4883 0.8366 172.3521 1.7894 1.1885 25.2121 103.3051 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|3.598978|4.125491|3.412962|3.450796|4.205177|5.902121|5.733226|10.158121|93.291866|13.894717|73.516695| |2.690638|3.143691|2.845997|3.094713|3.934531|4.909815|4.064692|10.233439|76.978672|13.200955|13.187373|36.858105| |2.379501|2.701024|2.468081|2.649391|3.237923|3.856017|3.351025|7.143297|49.048876|9.360681|11.423465|14.394255|36.858105| |2.048247|2.303515|2.157681|2.335109|2.801385|3.163196|2.757069|5.565293|33.944528|7.244683|7.733346|8.352936|13.376727|53.358707| |2.055954|2.337469|2.213234|2.428641|2.943637|3.274579|2.794589|5.820606|33.740000|7.504336|7.070827|8.332206|8.821906|20.492595|36.858105| |2.395982|2.793741|2.618997|2.906613|3.659388|4.218289|3.457267|8.115135|46.783767|10.301610|8.471299|12.719622|8.337177|11.146171|12.659834|36.858105| |1.796982|2.020111|1.947774|2.138446|2.525227|2.699820|2.341620|4.524149|24.880655|5.811055|5.389432|5.071717|5.290156|10.799525|12.718335|7.134674|36.858105| 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|1.747573|1.949332|1.879276|2.047555|2.386758|2.544780|2.239699|4.167022|22.943303|5.682167|4.897807|4.347775|4.238088|7.470864|7.894471|6.183819|13.552167|0.259422|11.652010|11.429789|13.479085|0.260197|73.516695| |1.488144|1.637965|1.608159|1.744413|1.968149|2.028282|1.821144|3.145277|16.684891|4.212814|3.665187|2.839184|2.758297|4.442845|3.981934|3.595215|5.405737|0.137054|7.296069|10.554469|12.608265|0.246490|13.970095|36.858105| |1.434876|1.560747|1.517076|1.623397|1.818808|1.900410|1.734346|2.936305|15.994698|4.102857|3.562071|2.702295|2.670746|4.290449|3.707803|3.308343|4.809071|0.130643|5.863545|7.360837|7.521140|0.162804|12.207365|13.743254|36.858105| |1.312465|1.414144|1.378544|1.464755|1.618382|1.680580|1.552669|2.550172|13.835824|3.567910|3.126403|2.266196|2.246442|3.512810|2.924209|2.674124|3.578468|0.099474|4.532797|5.536963|5.008235|0.119397|8.136625|7.922671|13.723489|36.858105| |1.248302|1.345580|1.323752|1.410730|1.547318|1.585353|1.463824|2.377856|12.670753|3.248936|2.868408|2.041742|2.009640|3.097900|2.567599|2.393402|3.099508|0.085020|4.149840|5.171470|4.436188|0.110749|6.749161|6.843395|7.922700|13.771594|36.858105| |1.282803|1.394025|1.382900|1.487929|1.636097|1.657207|1.514762|2.484587|13.003953|3.302348|2.920963|2.098568|2.045747|3.153165|2.653166|2.495292|3.242879|0.086700|4.575513|5.987599|5.039075|0.128899|7.007658|7.908269|6.873191|7.952217|13.728663|36.858105| |1.396105|1.533488|1.522563|1.654720|1.843527|1.866243|1.681554|2.836380|14.741089|3.711644|3.265484|2.429258|2.349356|3.677073|3.194572|2.984771|4.070788|0.104989|5.950794|8.522972|7.620295|0.189691|9.133563|13.687186|7.947235|6.891306|7.938466|13.776285|36.858105| |3.274349|4.424723|5.002641|7.579669|12.635246|7.537153|5.020232|9.375411|31.355052|6.607528|6.562469|3.986437|3.315107|4.055702|3.210011|3.955333|2.802024|0.068583|4.082619|3.529325|2.569926|0.078832|4.645885|2.159047|1.953217|1.724507|1.659115|1.779752|2.033921|36.858105| |17.529803|8.825690|5.878220|4.307771|3.964491|4.587451|6.756345|4.995750|25.224424|6.172534|6.753296|2.683463|2.417430|2.806672|2.037164|2.341751|1.771919|0.046219|2.340905|2.119419|1.603470|0.046726|3.038537|1.446486|1.401477|1.282323|1.215815|1.244733|1.352535|3.030340|0.500000| |17.529756|8.825600|5.879310|4.307988|3.964375|4.587106|6.753944|4.994783|25.239405|6.678239|6.258544|2.680222|2.356613|2.770815|2.054687|2.405278|1.798926|0.046532|2.370109|2.167333|1.665820|0.049024|3.145569|1.509490|1.463481|1.340811|1.271998|1.301766|1.412894|3.030223|0.302587|0.500000| |17.544153|8.821237|7.251808|4.745352|3.948240|4.141112|5.581088|4.423974|21.264708|5.305289|5.349509|2.360069|2.113560|2.519575|1.863303|2.143100|1.652318|0.042909|2.215121|2.030326|1.537412|0.045195|2.864990|1.395269|1.343564|1.236378|1.182887|1.217633|1.319381|3.019948|0.301319|0.301325|0.500000| |6.955066|8.886268|17.682471|8.871065|5.612058|4.888982|5.636927|4.923117|21.454450|5.127663|5.144475|2.451606|2.167753|2.618372|1.968724|2.284956|1.758760|0.045166|2.419466|2.210931|1.655460|0.049262|3.032166|1.486051|1.405679|1.287415|1.242309|1.296696|1.417518|4.087543|0.151372|0.151416|0.221206|0.500000| |4.093347|5.662630|8.922096|17.656880|8.990950|5.620888|4.984697|5.777817|22.839843|5.217717|5.209963|2.740924|2.391040|2.933755|2.251144|2.640144|2.022590|0.051157|2.871503|2.599319|1.916897|0.057855|3.450688|1.688345|1.562760|1.417316|1.376059|1.459458|1.619439|7.062925|0.099596|0.099601|0.112879|0.215245|0.500000| |7.124607|8.961653|5.667756|4.990773|5.624370|8.904004|17.732281|9.454234|49.905885|11.983341|12.294743|4.264742|3.539400|3.880118|2.844216|3.496478|2.356426|0.060123|3.053619|2.694944|2.068239|0.060797|4.015963|1.816708|1.750984|1.567644|1.466594|1.504411|1.663727|4.086034|0.194148|0.193948|0.141896|0.124285|0.108083|0.500000| |2.380014|2.656901|2.405045|2.536809|3.035783|3.623129|3.265592|6.366921|43.940387|8.423736|12.316396|8.850688|17.809834|11.966237|6.034973|5.713682|4.209056|0.113909|4.854179|3.904540|2.873202|0.077977|6.187618|2.414991|2.367801|2.033248|1.829499|1.850611|2.091092|3.032731|0.068417|0.065094|0.058665|0.059022|0.063550|0.097422|0.500000| |2.431813|2.899366|2.790811|3.202650|4.141952|4.551619|3.555084|8.737358|42.071745|9.041718|7.671358|8.830029|6.285175|8.473050|8.809850|17.569419|6.355929|0.133135|8.468789|6.285027|4.869075|0.150807|9.917555|3.558417|3.148593|2.571241|2.356793|2.514540|3.044502|4.788698|0.065250|0.067104|0.060862|0.067284|0.081499|0.096045|0.131212|0.500000| |2.376958|2.733235|2.544333|2.776881|3.414604|3.944299|3.349633|7.156019|42.533906|11.018747|7.685153|8.819297|6.280076|8.466487|8.805015|17.554297|6.291161|0.135780|6.922675|5.706001|4.980586|0.149395|11.529348|3.807301|3.565871|2.864355|2.534386|2.616682|3.117472|3.582738|0.063976|0.067490|0.059075|0.062038|0.070085|0.095297|0.131139|0.301245|0.500000| |1.703528|1.931381|1.911162|2.140503|2.513881|2.567244|2.195525|4.178923|21.337260|4.796646|4.758953|4.005286|4.175367|7.461439|6.614757|5.000504|9.176171|0.221918|25.950963|12.922037|6.163763|0.151568|10.876500|4.384020|3.672981|2.961140|2.751382|3.014918|3.773448|2.922305|0.046641|0.046617|0.044025|0.048233|0.057423|0.059880|0.098579|0.147290|0.117931|0.500000| |1.495287|1.661148|1.639740|1.800729|2.055185|2.102707|1.856704|3.312330|17.356447|4.145937|3.887025|3.084476|3.151671|5.428562|4.786789|3.848805|7.568546|0.207245|12.975701|25.673390|9.576783|0.184447|13.151424|7.562376|5.718576|4.346645|4.005924|4.508656|6.095628|2.311609|0.040765|0.041483|0.038913|0.041932|0.048567|0.051142|0.076481|0.107818|0.102074|0.230298|0.500000| |1.491791|1.619776|1.559539|1.661123|1.870923|1.983654|1.815451|3.098545|17.270437|4.453687|3.849767|2.971514|2.971816|4.849267|4.181585|3.632866|5.384194|0.149867|5.980094|6.913439|6.970909|0.151422|14.136905|8.948862|17.762271|8.896354|5.640395|4.955636|5.656675|1.990434|0.040637|0.042357|0.038590|0.039985|0.044079|0.051372|0.072785|0.092654|0.110023|0.103829|0.148990|0.500000| |1.272436|1.360750|1.319873|1.391688|1.530527|1.598991|1.491464|2.416862|13.263677|3.442868|3.027345|2.153335|2.152138|3.336355|2.716310|2.486519|3.223012|0.091394|3.993052|4.658802|4.082866|0.099381|7.091607|5.643329|8.922566|17.708720|8.919658|5.649092|4.960841|1.613499|0.034644|0.036207|0.033296|0.034313|0.037316|0.042087|0.054672|0.065600|0.074127|0.073609|0.101824|0.214899|0.500000| |1.173131|1.256794|1.237325|1.311857|1.427492|1.460034|1.358427|2.170298|11.567694|2.972466|2.641185|1.837828|1.813894|2.762221|2.250918|2.114961|2.648709|0.073309|3.548147|4.281296|3.547461|0.090721|5.583561|4.935808|5.636317|8.912568|17.707002|8.900055|5.644607|1.521093|0.031767|0.033232|0.030984|0.032406|0.035623|0.037840|0.046335|0.057855|0.062018|0.066496|0.092031|0.123996|0.214807|0.500000| |1.225263|1.329135|1.326553|1.427428|1.557287|1.563439|1.432871|2.319476|12.027123|3.045995|2.715148|1.912905|1.861698|2.832725|2.355400|2.243184|2.811326|0.075247|4.045308|5.152917|4.112280|0.109400|5.847218|5.633581|4.951413|5.649500|8.900555|17.708435|8.930977|1.696104|0.032980|0.034480|0.032461|0.034718|0.039135|0.039367|0.047133|0.063457|0.064849|0.075540|0.106717|0.107558|0.124111|0.214458|0.500000| |1.416958|1.566687|1.569906|1.721953|1.919311|1.916136|1.712115|2.899681|14.771031|3.680001|3.261131|2.418756|2.319500|3.596479|3.132124|2.977055|3.929097|0.099312|6.153371|8.922872|7.112841|0.196010|8.343681|8.913494|5.652381|4.960809|5.644534|8.922546|17.708609|2.150392|0.038014|0.039655|0.037296|0.040612|0.047138|0.046635|0.057319|0.086834|0.084986|0.109360|0.165568|0.124402|0.107646|0.124096|0.215416|0.500000| |3.027679|3.962628|4.288729|5.900324|8.846389|6.710579|4.590834|9.421875|32.287039|7.035967|6.415320|4.287793|3.460082|4.318483|3.553539|4.552677|3.118263|0.074613|4.585411|3.962661|2.930271|0.092225|5.249127|2.420943|2.161781|1.890173|1.817001|1.962944|2.271895|17.542973|0.077536|0.080225|0.077298|0.099460|0.153442|0.107855|0.085400|0.161930|0.115868|0.088904|0.070781|0.060995|0.048761|0.045950|0.051730|0.067069|0.500000| |3.028277|3.963476|4.281287|5.880889|8.850056|6.745023|4.602380|9.520717|32.473114|6.485131|6.986516|4.332939|3.683903|4.482328|3.485402|4.191290|2.997654|0.073642|4.403609|3.703522|2.635503|0.079481|4.812779|2.190355|1.981364|1.740396|1.667246|1.786015|2.048652|17.552008|0.080243|0.077600|0.077261|0.099237|0.152622|0.108200|0.093834|0.141313|0.100978|0.089443|0.067596|0.056344|0.045241|0.042377|0.047127|0.060073|0.304224|0.500000| |3.028505|3.969419|4.758046|7.292459|8.859148|5.548056|4.178013|6.751525|25.083852|5.489318|5.463011|3.262845|2.813064|3.528722|2.780447|3.291121|2.507754|0.062096|3.708934|3.283836|2.368971|0.072563|4.197401|2.022549|1.825316|1.628768|1.583907|1.707668|1.937917|17.521101|0.077551|0.077501|0.079968|0.113481|0.226318|0.095934|0.072472|0.108498|0.084322|0.074424|0.060062|0.051179|0.042307|0.040535|0.045629|0.057360|0.300255|0.300015|0.500000| 1607.513572 -9084.067847 3415.298031 -188.215707 -4249.471950 2640.102838 -1609.369112 2.001154 409F800000000016 44369948BC410C45 43BBAE47F19CD7E9 41F384A91FFFFFFC 37EA22391F5F0C00 43EAB7E61B497C2E