Molecule FYI-1014548

A

Molecule Summary:

ID: FYI-1014548
Names:
InChIKey: POCCAUVODBEQOI-UHFFFAOYSA-N
SMILES: O=S(=O)(O)C1CC(C(F)(F)F)C12CCN(CCO)CC2

Received at FYIcenter.com on: 2025-04-26

Molecule ID: FYI-1014548 Edit

Molecule Structure InChIKey: POCCAUVODBEQOI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=S(=O)(O)C1CC(C(F)(F)F)C12CCN(CCO)CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014548
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.9370    6.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245    5.3519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    4.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    6.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3269    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8145    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014548-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    1.5458    1.0111   -0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -0.0055    0.0247 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.2610    0.8357 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -1.2314    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -0.8775   -1.4824 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7969   -1.4122   -2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.1437   -3.1805 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3209   -0.3296   -4.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.6374   -4.9106 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.2006   -4.6600 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    0.2894   -5.4965 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.0385   -2.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.3878   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372    2.0650   -3.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    1.2970   -4.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    1.2915   -3.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9281    0.6016   -4.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    1.1613   -5.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -0.0328   -4.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -0.8283   -3.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.9148    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.6596   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -1.5576   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -2.3562   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.6870   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    1.3594   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    2.0141   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    3.0706   -3.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    2.2133   -4.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326    0.8325   -2.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    2.3378   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -0.4746   -4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500    0.7314   -3.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    1.3480   -6.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.6228   -5.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.0931   -5.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -1.1024   -2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.7696   -3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  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
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 1541👍, 0💬