Molecule FYI-1013773

A

Molecule Summary:

ID: FYI-1013773
Names:
InChIKey: COZLCWMWBGLIPQ-UHFFFAOYSA-M
SMILES: O=C3c2nc(S(=O)(=O)[O-])cc(c1ccccn1)c2NC3CC(F)(F)F

Received at FYIcenter.com on: 2025-01-24

Molecule ID: FYI-1013773 Edit

Molecule Structure InChIKey: COZLCWMWBGLIPQ-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C3c2nc(S(=O)(=O)[O-])cc(c1ccccn1)c2NC3CC(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1013773
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.8669    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    7.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8670    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0795    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903    8.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013773-3D
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
    0.9054    0.1975   -0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0515   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -1.2082   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -2.4136   -0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -3.4141   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -5.1245   -0.0469 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -5.1320    1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -5.2187   -1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -5.9517    0.0043 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5634   -3.2370   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -1.9395    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775   -1.7532    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394   -2.6892    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -2.5366    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3121   -1.4430   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019   -0.5393   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572   -0.6633   -0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -0.8906    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.4947    0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    1.1679    0.0415 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8658    2.0594    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    2.8627    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.8208   -0.1031 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    2.4754    2.0337 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534    4.1717    1.3715 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -4.1197   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517   -3.5514    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896   -3.2776    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3786   -1.3027   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7442    0.3346   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    0.7706   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    1.7334   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    2.7498    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.4554    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 771👍, 0💬