Molecule FYI-1013774

A

Molecule Summary:

ID: FYI-1013774
Names:
InChIKey: HVGOREHYFIUUKU-UHFFFAOYSA-M
SMILES: O=C3c2nc(S(=O)(=O)[O-])cc(c1ccccn1)c2CN3CC(F)(F)F

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

Molecule ID: FYI-1013774 Edit

Molecule Structure InChIKey: HVGOREHYFIUUKU-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C3c2nc(S(=O)(=O)[O-])cc(c1ccccn1)c2CN3CC(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1013774
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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    4.4674    0.0000 C   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-1013774-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.8501    0.1196   -0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -0.0635   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -1.3449   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -2.5489   -0.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -3.5655   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -5.2717   -0.0499 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -5.2936    1.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -5.3460   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -6.1113   -0.0526 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5029   -3.4062   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -2.1180   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.9484   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -2.8704    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   -2.7268    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   -1.6631   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   -0.7706   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -0.8762   -0.7549 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.0639   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.4164   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.9352    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    2.3544   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.0089   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    2.1555   -2.4100 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    3.5705   -1.4763 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    4.0106   -1.5540 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -4.2985   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851   -3.7125    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4274   -3.4531    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406   -1.5386   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247    0.0760   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    0.7749   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    0.7510    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    2.8870    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    2.4618    0.5626 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
 19 32  1  0  0  0  0
 20 21  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, 1083👍, 0💬