Molecule FYI-1002305

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A

Molecule Summary:

ID: FYI-1002305
Names:
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
SMILES: Nc1ccc(C(=O)O)c(O)c1

Received at FYIcenter.com on: 2023-02-23

Molecule ID: FYI-1002305 Edit

Molecule Structure InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc1ccc(C(=O)O)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002305
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   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  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002305-3D
FYIcenter.com

 18 18  0     0  0  0  0  0  0999 V2000
    0.6705   -2.1801   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.4370   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.6088    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.0822    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.2081    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.0154   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    0.1243    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.0573   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    1.3895    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    1.3476    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.2729    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.0140   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    2.3565    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    2.2748    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.9386    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.8044   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -2.0052   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.4721   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
$$$$

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2023-03-17, 167👍, 0💬