Molecule FYI-1014500

A

Molecule Summary:

ID: FYI-1014500
Names:
InChIKey: HPXFWGUMOPPRLF-UHFFFAOYSA-N
SMILES: COc3ccc(C2c1ccc(O)cc1OC(=O)C2C#N)c(O)c3

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014500 Edit

Molecule Structure InChIKey: HPXFWGUMOPPRLF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(C2c1ccc(O)cc1OC(=O)C2C#N)c(O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014500
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  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
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  3  0  0  0  0
 15  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014500-3D
FYIcenter.com

 36 38  0  0  1  0  0  0  0  0999 V2000
    3.6499   -0.7204   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.0658    0.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    1.3850    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    2.0581   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    3.4218   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394    4.1849    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    5.6883    0.2047 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6812    6.7133    1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    7.6844    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    8.8377    1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    8.9764    2.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024   10.0632    3.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638    8.0594    3.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    7.0337    2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    6.5328    2.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    6.7327    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    7.1393    0.7425 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    6.3350   -0.2747 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1413    7.4745   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    8.3017   -1.9262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    3.4749    1.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    4.0056    2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    2.1039    1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.7532   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   -0.7327   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -0.3765   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    1.5700   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    3.8814   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    5.6662   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757    7.6515   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    9.6471    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746   10.6589    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113    8.2289    4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    5.6196   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    4.7413    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.5882    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  3  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
$$$$

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2025-05-12, 2889👍, 0💬