Version2.0 2020-01-24T23:28:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 11-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3ccc(cc3)F)NC(=O)Nc4ccccc4F C16567841 RHF 6-31G(d) (6D,7F) C[C@H](c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3ccc(cc3)F)NC(=O)Nc4ccccc4F C01[X(C24H20F2N6O3S1)] 162 C1 584 O=C(Nc1ccccc1F)N[C@@H](c1nnc(n1c1ccc(cc1)[N+](=O)[O-])SCc1ccc(cc1)F)C O=C(Nc1ccccc1F)N[C@@H](c1nnc(n1c1ccc(cc1)[N+](=O)[O-])SCc1ccc(cc1)F)C C[C@@H](NC(=O)Nc1ccccc1F)c2nnc(SCc3ccc(F)cc3)n2c4ccc(cc4)[N+]([O-])=O InChIKey=CZBZYWKUHHVLSH-OAHLLOKOSA-N InChI=1S/C24H20F2N6O3S/c1-15(27-23(33)28-21-5-3-2-4-20(21)26)22-29-30-24(36-14-16-6-8-17(25)9-7-16)31(22)18-10-12-19(13-11-18)32(34)35/h2-13,15H,14H2,1H3,(H2,27,28,33)/t15-/m1/s1 InChI=1/C24H20F2N6O3S/c1-15(27-23(33)28-21-5-3-2-4-20(21)26)22-29-30-24(36-14-16-6-8-17(25)9-7-16)31(22)18-10-12-19(13-11-18)32(34)35/h2-13,15H,14H2,1H3,(H2,27,28,33)/t15-/m1/s1/f/h27-28H C[C@H](c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3ccc(cc3)F)NC(=O)Nc4ccccc4F C01[X(C24H20F2N6O3S1)] 162 C01 584 O=C(Nc1ccccc1F)N[C@@H](c1nnc(n1c1ccc(cc1)[N+](=O)[O-])SCc1ccc(cc1)F)C O=C(Nc1ccccc1F)N[C@@H](C1=NN[C@@H](N1c1ccc(cc1)N(O)O)SCc1ccc(cc1)F)C C[C@@H](NC(=O)Nc1ccccc1F)C2=NN[C@H](SCc3ccc(F)cc3)N2c4ccc(cc4)N(O)O InChIKey=CNFXOWKKRXTKKU-MYYSRTQBSA-N InChI=1S/C24H24F2N6O3S/c1-15(27-23(33)28-21-5-3-2-4-20(21)26)22-29-30-24(36-14-16-6-8-17(25)9-7-16)31(22)18-10-12-19(13-11-18)32(34)35/h2-13,15,24,30,34-35H,14H2,1H3,(H2,27,28,33)/t15-,24+/m1/s1 InChI=1/C24H24F2N6O3S/c1-15(27-23(33)28-21-5-3-2-4-20(21)26)22-29-30-24(36-14-16-6-8-17(25)9-7-16)31(22)18-10-12-19(13-11-18)32(34)35/h2-13,15,24,30,34-35H,14H2,1H3,(H2,27,28,33)/t15-,24+/m1/s1/f/h27-28H 3676.4665632925 -2068.043442 1-A 31029.6601 132 452 584 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2.6063 1.5447 1.3929 2.7448 2.1677 3.7215 2.6086 1.7892 1.7860 2.2391 2.4334 2.5506 1.4854 3.6535 3.1259 2.8810 1.1837 1.2512 1.6693 3.3862 2.5874 1.6978 1.9931 2.0650 3.1525 4.2902 1.9225 2.2329 1.6516 1.5224 1.3040 1.9016 1.4488 2.3837 1.3248 3.0661 3.3322 2.7889 2.1415 1.1036 1.1515 1.4051 2.9415 2.2205 3.0471 5.3300 2.9366 2.1429 2.5766 8.1180 8.5438 6.7000 4.6443 5.6196 5.4930 5.7004 12.3813 6.9760 1.0362 1.0976 1.0593 1.0924 1.1029 1.1104 1.0914 1.0912 1.0886 1.0937 1.0936 1.0974 1.0956 1.0936 1.0955 1.0951 1.0947 1.0935 1.0795 1.0778 0.0003 0.0005 0.0010 0.0016 0.0010 0.0031 0.0044 0.0070 0.0104 0.0123 0.0136 0.0264 0.0383 0.0227 0.0423 0.0585 0.0841 0.0983 0.1282 0.1540 0.1547 0.1967 0.1782 0.0588 0.2240 0.4598 0.3881 0.1726 0.2458 0.2344 0.1436 0.2249 0.6589 0.7813 0.6942 0.5268 0.3780 0.3929 1.0716 0.4841 0.8428 0.9061 0.9660 0.7990 0.5342 0.6203 0.4061 0.9834 1.0816 0.8754 1.4724 1.3588 1.9877 1.9656 1.7866 1.4840 3.8009 1.8071 1.2843 2.7317 1.8826 2.7502 1.7527 1.9073 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10.3918 10.7316 52.0365 45.9104 121.8173 17.0650 1.7904 0.1586 1.6526 11.0057 4.0701 0.0102 13.0063 9.2850 3.3081 0.0041 36.8139 4.2989 12.8842 8.3137 39.6623 1.1447 112.1312 14.0656 14.4789 4.8167 8.9185 19.5301 0.0101 0.1807 49.6028 79.4971 0.2251 34.7392 0.6659 1.2516 7.8837 0.3961 0.0207 11.9560 12.6258 1.7497 3.5488 3.1981 0.1757 0.5854 8.9119 12.9733 17.0683 5.8890 1.3339 11.5032 5.1657 25.8801 1.0939 15.4130 10.3916 54.0216 19.5659 6.0265 33.8265 51.3307 1.5427 0.6574 32.5732 102.0896 256.4195 127.0417 94.7924 28.4255 11.5522 48.0909 1.8217 108.7249 3.4353 83.0273 26.1413 8.6917 102.7003 2.6125 91.3458 12.7463 67.4845 83.2904 338.1520 130.7217 23.5480 539.2218 37.2774 117.2134 1067.6621 42.6846 93.0932 7.2385 72.9198 40.0392 158.7246 26.1142 420.1805 227.5537 20.2408 8.7584 8.1237 42.6059 16.1873 0.6308 9.5605 9.7327 4.5655 20.6412 1.8997 12.2917 6.2694 2.0798 4.4933 3.6454 3.4683 3.7128 43.8750 88.6409 2.0798 2.9843 0.5480 3.7377 5.1877 2.7128 8.0515 0.9249 2.0361 1.8705 1.7248 1.4249 0.4569 0.5379 0.8848 0.3814 0.2324 2.5008 0.2662 0.2672 3.3573 0.3946 0.1620 0.3055 1.0413 1.9691 4.4775 2.0520 1.6190 1.0665 1.0656 0.6185 2.8536 1.9352 2.1215 0.1125 0.3879 0.0185 1.2540 0.6705 2.0503 0.4743 1.6419 0.7819 1.0887 0.4897 1.4983 3.1535 5.7849 0.0099 5.1154 2.9286 5.7409 6.6110 2.7485 21.7775 1.7240 0.7867 0.3755 3.6584 38.8344 3.0125 16.9352 0.2585 0.6122 10.0400 16.2253 3.3608 7.4943 24.8905 2.5381 2.1830 2.5395 13.9604 2.8446 0.3768 0.8657 6.3304 0.4834 2.6443 0.0758 2.4463 3.4271 0.6870 0.1347 4.4423 0.4633 11.1338 14.5444 9.0892 7.3643 3.2832 0.9011 7.1418 8.2654 11.1585 1.9473 10.3410 34.5177 6.2488 4.1244 2.6053 0.7922 0.2821 26.7647 11.3314 0.8191 6.4667 3.2374 11.1478 15.2742 13.9913 37.4030 7.8517 0.5287 25.7532 5.5912 26.2262 9.0248 1.7200 25.6270 0.3674 4.1626 11.8600 19.1583 54.7798 89.9524 25.5536 15.9474 53.6711 19.0494 6.3000 6.7234 26.1748 23.2188 6.0706 30.9806 146.0531 100.4724 39.8969 0.3892 30.3510 113.0600 56.5055 53.6064 40.3407 84.5946 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0.2848 0.6117 0.5377 0.1409 0.4453 0.6545 0.5640 0.4459 0.8567 0.3454 0.7327 0.2767 0.2250 0.3672 0.2499 0.8487 0.8164 0.7011 0.8559 0.6103 0.2699 0.3909 0.8176 0.4590 0.6008 0.4942 0.7842 0.5084 0.5354 0.8571 0.5339 0.5796 0.6273 0.7298 0.8499 0.4127 0.0701 0.7522 0.0650 0.6031 0.6770 0.8564 0.7302 0.6388 0.8042 0.6685 0.5216 0.2633 0.7568 0.4154 0.2465 0.2432 0.8531 0.3518 0.2545 0.2332 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 1 6 7 7 6 7 6 6 6 6 6 6 7 8 8 16 6 6 6 6 6 6 6 9 7 6 8 7 6 6 6 6 6 6 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 1.00783 1.00783 1.00783 1.00783 1.00783 14720.8213 45788.6127 57445.2216 0.99999 0.00354 -0.00215 -0.00354 0.99999 0.00347 0.00216 -0.00346 0.99999 1 0.00588 0.00189 0.00151 0.12260 0.03941 0.03142 13.23 15.82 22.71 28.54 29.62 34.14 46.49 65.80 78.71 87.35 89.74 99.17 120.92 130.17 140.28 173.44 191.68 207.77 255.02 293.19 313.51 322.21 362.99 392.66 397.96 444.30 460.73 472.32 477.18 478.87 505.54 523.75 579.84 626.78 643.14 662.54 668.20 671.55 713.31 723.13 741.04 749.82 767.72 788.67 835.37 837.11 839.59 851.38 865.98 883.95 938.86 979.29 996.19 1006.76 1081.69 1095.23 1111.27 1129.79 1138.55 1159.07 1177.34 1179.05 1204.97 1222.44 1232.67 1241.55 1247.58 1297.12 1325.77 1328.04 1342.13 1367.96 1378.79 1388.10 1413.49 1419.90 1423.32 1434.60 1539.21 1547.45 1575.97 1584.12 1595.13 1604.19 1604.33 1604.96 1613.34 1629.12 1634.92 1665.22 1684.63 1706.06 1716.40 1735.32 1747.95 1766.17 1767.78 1773.97 1791.43 1840.46 1845.46 1867.39 1878.96 1880.16 1898.20 1917.64 1921.16 1953.02 1989.19 2001.26 2032.12 2044.18 2062.23 2083.75 2087.57 2087.95 2162.10 2168.75 2241.77 2256.97 2264.51 2270.30 2337.59 2344.64 2350.13 2364.44 2366.19 2389.93 2428.21 2437.86 2444.39 2464.23 2496.56 2551.25 2562.78 2579.63 2600.33 2604.73 2621.32 2621.52 2696.85 2782.38 4630.89 4719.04 4730.20 4741.35 4765.66 4813.69 4848.66 4849.04 4849.41 4873.80 4891.88 4894.94 4895.92 4896.29 4896.44 4955.48 4955.73 4987.31 5565.39 5598.65 0.451324 0.481537 0.482481 0.380780 -2067.592118 -2067.561905 -2067.560961 -2067.662662 3.411068D-04 MUNgauss RevisionA2.0 retrievium 24-Jan-2020 DUDE C[C@H](c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3ccc(cc3)F)NC(=O)Nc4ccccc4F C16567841 RHF 6-31G(d) (6D,10F) C1 510.128567 |X|Y|Z| 151.851419 83.326305 32.055178 74.022951 29 6 7 16 23 5 1 |36.858105| |12.422198|36.858105| |8.901139|17.628902|0.500000| |7.586047|12.642295|0.248689|36.858105| |5.627892|7.716634|0.163212|14.917516|53.358707| |4.312352|5.278516|0.125192|8.874660|18.963314|53.358707| |4.378109|5.255937|0.132087|8.839945|12.152371|20.269701|36.858105| |5.811590|7.449110|0.190631|13.884990|11.949866|11.902297|13.901870|53.358707| |5.269312|6.069230|0.180982|7.554133|7.297796|7.295026|7.599428|18.203810|36.858105| |4.787781|4.748888|0.135914|5.437331|5.796141|5.944966|5.849744|10.674318|13.739323|36.858105| |3.894009|3.798933|0.113278|4.022515|4.480256|4.551954|4.192940|7.017138|7.953221|13.778572|36.858105| |3.539701|3.624678|0.113908|3.712085|4.141869|4.145644|3.730139|6.236374|6.969454|8.012178|13.784735|36.858105| |3.704787|4.096732|0.135836|4.188559|4.575653|4.510389|4.057973|7.016671|7.952403|6.841979|7.867689|13.784880|36.858105| |4.440622|5.358586|0.180512|5.861948|6.004424|5.856385|5.506367|10.674089|13.739975|7.899078|6.843162|8.013073|13.778215|36.858105| |2.885758|2.897003|0.089871|2.900523|3.361132|3.364341|2.912296|4.615115|4.542268|5.133442|7.784127|13.042728|7.783276|5.133411|53.358707| |2.689746|2.620432|0.079156|2.630797|3.099439|3.121256|2.675094|4.143061|3.919289|4.689435|7.104464|8.383914|5.428403|4.098294|21.742144|73.516695| |2.630145|2.698020|0.084774|2.668868|3.125946|3.109812|2.644213|4.142739|3.918952|4.098122|5.428860|8.384012|7.102818|4.688728|21.746679|16.007129|73.516695| |3.246623|3.620144|0.096417|4.936874|6.726916|9.528129|10.843435|9.423491|5.937772|5.367413|4.160755|3.677990|3.826127|4.711974|4.011016|4.887190|4.729087|388.023441| |2.729827|3.023570|0.078884|3.971630|6.050230|8.877567|6.966858|6.371426|3.901565|3.597767|2.982170|2.718661|2.832510|3.348809|3.127717|3.872922|3.781051|73.895484|36.858105| |2.283121|2.469341|0.065721|3.061128|4.481269|5.860699|4.650417|4.842954|3.210428|3.089476|2.692864|2.479444|2.533279|2.859569|2.937967|3.685172|3.570130|49.655963|12.628665|36.858105| 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