Version2.4 2021-05-20T02:45:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 14-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc2c(cc1C(=O)[O-])sc(n2)n3c(=O)c4cc(ccc4nc3C(F)(F)F)N C11848910 RHF 6-31G(d) (6D,7F) c1cc2c(cc1C(=O)[O-])sc(n2)n3c(=O)c4cc(ccc4nc3C(F)(F)F)N C01[X(C17H8F3N4O3S1)] 102 C1 440 Nc1ccc2c(c1)c(=O)n(c(n2)C(F)(F)F)c1nc2c(s1)cc(cc2)C(=O)[O-] Nc1ccc2c(c1)c(=O)n(c(n2)C(F)(F)F)c1nc2c(s1)cc(cc2)C(=O)[O-] Nc1ccc2N=C(N(C(=O)c2c1)c3sc4cc(ccc4n3)C([O-])=O)C(F)(F)F InChIKey=ASWIGUDKCNZCNE-UHFFFAOYSA-M InChI=1S/C17H9F3N4O3S/c18-17(19,20)15-22-10-4-2-8(21)6-9(10)13(25)24(15)16-23-11-3-1-7(14(26)27)5-12(11)28-16/h1-6H,21H2,(H,26,27)/p-1 InChI=1/C17H9F3N4O3S/c18-17(19,20)15-22-10-4-2-8(21)6-9(10)13(25)24(15)16-23-11-3-1-7(14(26)27)5-12(11)28-16/h1-6H,21H2,(H,26,27)/p-1/fC17H8F3N4O3S/q-1 c1cc2c(cc1C(=O)[O-])sc(n2)n3c(=O)c4cc(ccc4nc3C(F)(F)F)N C01[X(C17H8F3N4O3S1)] 102 C01 440 Nc1ccc2c(c1)c(=O)n(c(n2)C(F)(F)F)c1nc2c(s1)cc(cc2)C(=O)[O-] N[C]1[CH][CH][C]2[C]([CH]1)C(=O)N(C(=N2)C(F)(F)F)C1=N[C]2[C]([CH][C]([CH][CH]2)[C](=O)=O)S1 N[C]1[CH][CH][C]2N=C(N(C(=O)[C]2[CH]1)C3=N[C]4[CH][CH][C]([CH][C]4S3)[C](=O)=O)C(F)(F)F InChIKey=DTWZMZCYLPRCDQ-UHFFFAOYSA-N InChI=1S/C17H8F3N4O3S/c18-17(19,20)15-22-10-4-2-8(21)6-9(10)13(25)24(15)16-23-11-3-1-7(14(26)27)5-12(11)28-16/h1-6H,21H2 InChI=1/C17H8F3N4O3S/c18-17(19,20)15-22-10-4-2-8(21)6-9(10)13(25)24(15)16-23-11-3-1-7(14(26)27)5-12(11)28-16/h1-6H,21H2 2711.5902964585 -1786.7151689 1-A 13882.0195 103 337 440 |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| -91.88485 -26.28036 -26.27790 -26.27601 -20.48627 -20.30468 -20.30424 -15.58466 -15.52854 -15.52389 -15.49600 -11.45338 -11.31477 -11.29950 -11.26548 -11.24064 -11.22806 -11.20177 -11.19943 -11.19689 -11.18984 -11.16460 -11.16269 -11.15172 -11.12374 -11.11420 -11.10610 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31 32 33 34 35 36 6 6 6 6 6 6 6 8 8 16 6 7 7 6 8 6 6 6 6 6 6 7 6 6 9 9 9 7 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 31.97207 12.00000 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 18.99840 18.99840 18.99840 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4706.9338 22039.2684 24887.2375 0.99995 0.00984 -0.00046 -0.00984 0.99995 -0.00079 0.00045 0.00079 1.00000 1 0.01840 0.00393 0.00348 0.38342 0.08189 0.07252 32.42 39.52 56.24 73.72 92.05 109.20 147.68 160.02 203.21 229.19 267.69 285.67 307.86 321.64 328.03 337.26 411.70 415.97 433.74 499.36 522.96 559.64 612.06 621.15 657.97 663.86 710.09 734.93 778.33 785.58 837.01 843.72 852.67 869.88 880.65 908.82 915.28 960.51 1044.86 1061.83 1069.15 1102.86 1144.80 1149.06 1154.76 1160.49 1173.07 1234.77 1253.11 1273.16 1280.89 1320.15 1364.48 1382.65 1383.54 1460.07 1489.32 1505.43 1521.28 1574.68 1606.65 1645.91 1699.71 1712.68 1747.40 1770.96 1783.44 1848.57 1882.39 1900.91 1948.72 1962.82 1977.41 1988.16 1997.90 2019.84 2032.38 2077.59 2112.72 2181.12 2201.78 2216.48 2325.82 2339.55 2412.25 2506.52 2556.96 2563.91 2600.18 2616.08 2654.95 2715.31 2772.80 2846.99 4829.34 4849.48 4885.36 4890.47 4915.01 4917.50 5443.46 5584.37 0.253525 0.274434 0.275378 0.201298 -1786.461644 -1786.440735 -1786.439791 -1786.513871 2.484655D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE c1cc2c(cc1C(=O)[O-])sc(n2)n3c(=O)c4cc(ccc4nc3C(F)(F)F)N C11848910 RHF 6-31G(d) (6D,10F) C1 405.026922 |X|Y|Z| 105.985540 45.071429 24.838909 49.139057 19 6 7 16 15 3 1 |36.858105| |13.844107|36.858105| |7.999620|13.671665|36.858105| |6.953535|7.913500|13.685249|36.858105| |7.913053|6.775471|7.842550|13.724273|36.858105| |13.574338|7.843933|6.845540|7.999040|13.786373|36.858105| |7.423339|4.954293|4.394384|4.997278|7.494310|12.271869|36.858105| |5.258302|3.988703|3.822689|4.597790|6.910847|8.111955|15.490371|73.516695| |6.856985|4.585738|3.834913|4.027539|5.293649|8.111438|15.496476|15.156007|73.516695| |4.257570|4.878253|7.420368|10.862646|6.697851|4.676239|3.537001|6.199102|5.289559|388.023441| |4.188623|5.427576|8.742313|7.851212|4.998086|4.065861|3.076862|5.156324|4.839249|77.627255|36.858105| |5.156228|7.702865|13.688897|8.107091|5.219352|4.569040|3.329591|5.360652|5.333048|52.475623|15.142367|53.358707| |3.212521|3.968156|5.368337|4.968362|3.657644|3.114596|2.500228|4.254371|4.019040|48.985564|13.311314|11.037953|53.358707| |2.836475|3.391867|4.335268|4.142811|3.219100|2.776551|2.286957|3.928981|3.698564|39.558962|7.926177|7.950865|18.516129|36.858105| |2.948156|3.475040|4.422481|4.343013|3.408658|2.920093|2.404209|4.142928|3.866132|40.579756|7.141471|7.572637|11.454863|15.978195|73.516695| 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