Version2.1 2020-12-01T15:22:11Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1c[nH+]c(cc1OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C[S@](=O)C3=NC4=CSCC4=N3 C52607643 RHF 6-31G(d) (6D,7F) c1c[nH+]c(cc1OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C[S@](=O)C3=NC4=CSCC4=N3 C01[X(C20H14F6N3O2S2)] 135 C1 531 O=[S@](C1=NC2=CSCC2=N1)Cc1[nH+]ccc(c1)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F O=[S@](C1=NC2=CSCC2=N1)Cc1[nH+]ccc(c1)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F FC(F)(F)c1cc(COc2cc[nH+]c(C[S@](=O)C3=NC4=CSCC4=N3)c2)cc(c1)C(F)(F)F InChIKey=CRGLEVVHSLTKHB-XIFFEERXSA-O InChI=1S/C20H13F6N3O2S2/c21-19(22,23)12-3-11(4-13(5-12)20(24,25)26)7-31-15-1-2-27-14(6-15)10-33(30)18-28-16-8-32-9-17(16)29-18/h1-6,8H,7,9-10H2/p+1/t33-/m0/s1 InChI=1/C20H13F6N3O2S2/c21-19(22,23)12-3-11(4-13(5-12)20(24,25)26)7-31-15-1-2-27-14(6-15)10-33(30)18-28-16-8-32-9-17(16)29-18/h1-6,8H,7,9-10H2/p+1/t33-/m0/s1/fC20H14F6N3O2S2/h27H/q+1 c1c[nH+]c(cc1OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C[S@](=O)C3=NC4=CSCC4=N3 C01[X(C20H14F6N3O2S2)] 135 C01 531 O=[S@](C1=NC2=CSCC2=N1)Cc1[nH+]ccc(c1)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F [O][S@](C1=N[C]2[C]([N]1)CS[CH]2)C[C]1[CH][C]([CH][CH][NH]1)OC[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)C(F)(F)F [O][S@@](C[C]1[CH][C]([CH][CH]N1)OC[C]2[CH][C]([CH][C]([CH]2)C(F)(F)F)C(F)(F)F)C3=N[C]4[CH]SC[C]4[N]3 InChIKey=HCVALWWOTFCTSW-XIFFEERXSA-N InChI=1S/C20H14F6N3O2S2/c21-19(22,23)12-3-11(4-13(5-12)20(24,25)26)7-31-15-1-2-27-14(6-15)10-33(30)18-28-16-8-32-9-17(16)29-18/h1-6,8,27H,7,9-10H2/t33-/m0/s1 InChI=1/C20H14F6N3O2S2/c21-19(22,23)12-3-11(4-13(5-12)20(24,25)26)7-31-15-1-2-27-14(6-15)10-33(30)18-28-16-8-32-9-17(16)29-18/h1-6,8,27H,7,9-10H2/t33-/m0/s1 3459.9179265958 -2469.9862781 1-A 33758.5305 128 403 531 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18.5457 18.3477 9.0815 8.2541 7.4429 6.9240 5.7391 8.5004 8.2478 10.6867 8.7454 8.4857 8.5026 7.2798 7.0986 5.5096 4.4867 3.8788 5.1700 5.3233 4.5707 7.8530 6.5393 6.3930 3.8988 8.2301 6.0885 4.0112 8.6751 5.1162 10.4823 4.4033 9.2626 4.1039 4.2097 5.0695 12.5946 11.9752 9.0157 7.0988 5.6502 8.5030 13.5045 6.0888 7.9555 5.9575 7.4751 3.8981 12.4116 7.5782 6.5696 5.2886 2.3268 5.0646 4.7184 8.8321 3.9635 5.4963 5.3161 1.3838 3.3294 9.2690 1.7028 1.4818 1.5016 2.8722 2.9253 2.1018 12.0584 1.4386 2.1139 1.4381 1.5040 3.6814 3.7667 2.2378 6.7884 2.3741 1.8447 3.1982 1.7206 1.8854 1.1465 9.4565 4.3738 1.2270 2.6647 2.0012 2.5130 2.5848 2.1486 12.8539 10.1346 1.5213 1.9866 4.2718 1.4873 2.9964 1.4296 3.4563 1.2299 2.3961 3.2749 6.7848 1.9217 1.7378 1.1124 1.1295 4.2192 3.7461 8.2311 1.8358 1.6306 3.0186 10.5104 9.8325 2.9856 5.5476 5.4352 3.3977 1.0580 1.0660 1.0588 1.1123 1.1080 1.1029 1.0932 1.0929 1.0934 1.0954 1.0967 1.0945 1.0980 1.0854 0.0001 0.0004 0.0008 0.0012 0.0017 0.0026 0.0064 0.0063 0.0160 0.0428 0.0702 0.0621 0.0646 0.0984 0.1136 0.1199 0.1210 0.1112 0.1066 0.1775 0.2044 0.2005 0.4158 0.3681 0.3798 0.2579 0.5619 0.4180 0.2974 0.7468 0.5095 1.1328 0.4869 1.2152 0.5866 0.6210 0.7666 2.1244 2.1439 1.7552 1.4251 1.2341 1.9461 3.1008 1.5312 2.0590 1.7107 2.4010 1.2728 4.0816 2.4968 2.1825 1.8770 0.8395 1.8339 1.7866 3.3688 1.6254 2.4331 2.4325 0.6878 1.6741 4.7406 0.9359 0.8202 0.8671 1.6903 1.7812 1.2993 7.5846 0.9270 1.3718 0.9582 1.0267 2.5565 2.6230 1.5952 4.9729 1.7840 1.4193 2.8039 1.5408 1.6940 1.0465 8.6670 4.1464 1.1923 2.6693 2.0172 2.5991 2.7020 2.2569 14.0251 11.1947 1.6820 2.2345 4.8479 1.7133 3.5349 1.7181 4.2072 1.5465 3.1111 4.5077 9.3733 2.6984 2.5165 1.6425 1.6869 6.5763 5.9012 12.9710 2.9768 2.6836 5.1855 19.2850 18.6350 5.7185 10.9463 10.7750 6.8184 6.6021 6.6538 6.6698 7.1979 7.2282 7.3006 7.3586 7.4418 7.5318 7.5820 7.6060 7.5945 7.6911 8.1814 0.1062 0.0240 0.0629 1.6603 1.6906 0.1118 0.9501 1.3747 1.8458 6.0318 2.2385 1.4095 2.7141 8.4339 0.0992 1.8619 2.4763 5.7563 6.0522 0.8270 2.0574 1.9420 7.1446 4.0869 4.2064 4.5903 17.9884 7.0456 7.0416 1.3950 3.6131 4.0126 24.9643 19.1914 9.6739 3.8325 12.0671 3.9801 0.0874 9.2679 2.9096 0.2303 12.3929 0.6232 37.4020 0.8531 39.0545 51.4072 0.4885 57.7458 2.1306 39.0328 69.2134 22.0869 4.0588 0.9056 5.5920 17.5359 25.6974 101.3145 100.1199 95.8582 32.2260 9.0416 20.0331 20.7227 54.7378 23.7986 49.7657 31.8236 15.6758 16.9682 6.1881 1.6358 2.4915 8.1907 1.8985 200.9330 131.9207 71.8378 22.4607 109.9546 28.6435 1.2118 20.5275 28.7720 40.6568 70.1783 102.9959 155.5928 147.8195 27.4573 194.8039 385.9569 30.7417 70.3987 235.3044 74.2489 204.2774 104.9647 541.3958 12.1668 784.5515 193.7401 350.7238 45.6215 8.1882 4.2718 16.4883 4.7377 8.9881 198.3125 256.7984 86.0269 203.7663 69.2627 345.4050 298.2689 15.5229 19.0877 472.8504 14.8999 0.6205 5.6419 12.3575 1.0672 1.3764 2.6196 1.4289 1.4116 3.4553 4.3950 0.0037 3.5486 711.9394 2.6505 0.1172 0.2009 3.3782 3.1235 3.2819 0.4753 1.7525 1.3421 0.7951 0.8114 2.5975 1.1428 1.6154 3.9517 2.0937 1.4318 0.8078 0.8035 2.1086 1.3221 2.2605 2.2183 3.5818 0.8921 2.6401 3.4504 1.5441 1.5155 0.1817 1.1880 0.4028 0.8288 0.7051 0.7836 1.9853 0.6031 6.1942 0.5299 0.3912 1.6398 0.8288 4.1018 0.4052 2.1188 0.6291 12.1895 1.4971 5.4353 0.1940 0.1692 17.6999 12.8779 0.5343 8.6118 13.8039 5.3980 37.2520 16.3498 12.6861 6.2105 37.8359 0.2695 0.8032 4.6159 1.1359 32.0102 3.5029 8.2918 6.0245 4.9931 6.0042 0.6925 4.8320 5.2557 27.2363 13.1923 12.6260 24.1055 7.2724 2.3130 6.8991 2.5201 2.7659 19.4842 3.6684 9.0331 40.3365 3.5388 9.5605 12.5478 23.1560 2.5206 1.7283 21.0563 3.7245 4.2013 25.9975 5.6683 65.9517 0.3029 0.2761 26.8972 10.3604 45.9882 61.9390 13.3907 16.9297 7.3893 0.8572 10.7514 413.5521 14.8126 2.0084 5.0893 194.1204 85.6493 32.7778 30.8181 10.5778 48.9752 59.4789 67.1759 126.1589 29.6963 76.3167 23.6441 58.6417 55.9821 80.5471 31.4718 112.2157 72.7059 125.3341 47.1793 0.7499 0.7500 0.7499 0.7485 0.7457 0.7338 0.7245 0.7082 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6 6 6 6 6 6 9 9 9 6 9 9 9 6 16 8 6 7 6 6 16 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 18.99840 18.99840 12.00000 18.99840 18.99840 18.99840 12.00000 31.97207 15.99491 12.00000 14.00307 12.00000 12.00000 31.97207 12.00000 12.00000 14.00307 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 9684.4036 61254.2128 61801.1210 0.99998 0.00625 -0.00125 -0.00626 0.99994 -0.00930 0.00119 0.00931 0.99996 1 0.00894 0.00141 0.00140 0.18636 0.02946 0.02920 6.16 8.21 12.17 21.52 27.20 35.34 57.15 61.94 81.28 134.95 151.92 157.96 163.60 201.63 234.19 243.62 277.78 295.06 310.75 347.34 367.30 392.55 431.30 444.70 456.85 482.09 489.78 491.16 510.37 549.95 591.49 616.20 623.28 678.93 708.65 719.92 728.92 769.83 793.10 827.05 839.84 876.02 896.75 898.19 939.98 953.60 1004.43 1062.31 1071.09 1074.90 1075.91 1080.38 1116.70 1125.88 1127.95 1153.42 1157.64 1200.37 1247.12 1267.93 1321.47 1329.17 1340.51 1389.60 1394.55 1424.34 1437.96 1462.64 1473.74 1486.59 1504.63 1509.97 1530.08 1548.69 1562.02 1564.17 1582.56 1604.32 1624.90 1644.17 1755.09 1773.79 1776.76 1790.83 1794.48 1825.06 1847.68 1876.07 1881.91 1906.26 1916.43 1921.10 1957.96 1970.02 1970.93 1987.93 1996.83 2011.77 2035.92 2054.83 2068.05 2101.88 2135.86 2199.14 2203.15 2221.18 2255.62 2277.71 2290.73 2340.16 2352.58 2353.02 2386.90 2404.66 2456.74 2539.04 2580.48 2594.12 2632.99 2639.18 2655.34 4682.42 4683.10 4704.53 4768.30 4787.47 4822.67 4863.24 4891.19 4919.47 4931.44 4936.32 4937.62 4960.84 5146.09 0.350225 0.377343 0.378287 0.281799 -2469.636053 -2469.608935 -2469.607991 -2469.704479 3.236223D-04 MUNgauss RevisionA2.0 retrievium 01-Dec-2020 DUDE c1c[nH+]c(cc1OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C[S@](=O)C3=NC4=CSCC4=N3 C52607643 RHF 6-31G(d) (6D,10F) C1 506.043165 |X|Y|Z| 48.664788 53.030093 169.050057 75.843351 24 6 7 8 16 18 3 1 2 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