Molecule FYI-1002206

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A

Molecule Summary:

ID: FYI-1002206
Names: BENZOIC ACID;
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
SMILES: O=C(O)c1ccccc1

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002206 Edit

Molecule Names: BENZOIC ACID;

Molecule Structure InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002206
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   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
    1.2124    3.5000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    0.0000    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002206-3D
FYIcenter.com

 15 15  0     0  0  0  0  0  0999 V2000
    2.3067   -1.1843    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    1.0837   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    1.2278    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.1878   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    1.2003    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.2153   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    0.0629   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    2.1900    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -2.1407   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.1298    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -2.1661   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.1536    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
$$$$

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2023-02-28, 2193👍, 0💬