Molecule FYI-1005104

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Molecule Summary:

ID: FYI-1005104
Names:
InChIKey: VMGMMTFJXRRMNM-NSHDSACASA-N
SMILES: N#Cc2ccc(O[C@@H]1C=CC(=O)O1)cc2

Received at FYIcenter.com on: 2023-10-13

Molecule ID: FYI-1005104 Edit

Molecule Structure InChIKey: VMGMMTFJXRRMNM-NSHDSACASA-N

Molecule Structure SMILES String: N#Cc2ccc(O[C@@H]1C=CC(=O)O1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005104
FYIcenter.com

 15 16  0  0  1  0  0  0  0  0999 V2000
    6.0330    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  3  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005104-3D
FYIcenter.com

 22 23  0  0  1  0  0  0  0  0999 V2000
   11.6551   -3.3802   -1.6450 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323   -2.9094   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3614   -2.3275   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -3.0706   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1821   -2.5003    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789   -1.1888   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -0.5257   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -0.9103    1.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7635   -0.0651    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340    0.5997    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694    0.2608    3.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003    0.7151    4.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744   -0.6428    2.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -0.4621   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571   -1.0181   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334   -4.0975   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4864   -3.1172    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -1.9632    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.0179    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    1.2758    2.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5898    0.5590   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   -0.4162   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8  7  1  0  0  0  0
  8 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2082👍, 0💬