Molecule FYI-1008796

Home > Molecule

A

Molecule Summary:

ID: FYI-1008796
Names:
InChIKey: OWPHFNZKGXIHMV-UHFFFAOYSA-N
SMILES: CCNc1ccccc1S(N)(=O)=O

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008796 Edit

Molecule Structure InChIKey: OWPHFNZKGXIHMV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCNc1ccccc1S(N)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008796
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8498    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008796-3D
FYIcenter.com

 25 25  0     0  0  0  0  0  0999 V2000
   -1.0778   -1.6720   -0.1071 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830   -1.9247   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -2.2881   -0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.2168   -0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -2.0388    1.5595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    0.0601   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.6084   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306    0.3045    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445    0.8961   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    1.9927    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    2.2805    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    2.8287    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -0.8306    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   -1.2185    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.9351   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    0.9047    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    0.4948   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    2.4664    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480    2.9316    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.9067    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -1.4774    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -1.4520   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575   -0.4371    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -2.3030    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -2.5479    1.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-29, 1182👍, 0💬