Molecule FYI-1006206

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A

Molecule Summary:

ID: FYI-1006206
Names:
InChIKey: SJVKEEPWQLIYIJ-UHFFFAOYSA-N
SMILES: COC(=O)c1cc3c(cc1O)[nH]c2ccccc23

Received at FYIcenter.com on: 2023-12-02

Molecule ID: FYI-1006206 Edit

Molecule Structure InChIKey: SJVKEEPWQLIYIJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc3c(cc1O)[nH]c2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006206
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    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
    4.8498    1.4000    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
    3.6373    3.5000    0.0000 C   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
    2.4249    4.2000    0.0000 O   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632    0.3885    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  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  1  1  0  0  0  0
 15 13  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
 18 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006206-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
    2.9444    2.2795   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.7878   -0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -0.0260    0.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    1.7394   -0.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -0.0121    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.4830    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.3776   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    0.6326   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.6427    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    2.1708   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    0.1372    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4805   -1.7595    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.5230   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137    0.5377   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -1.8704    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -0.7373    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.5306    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -2.5483   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    2.6901   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -1.7235    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    3.2505   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -2.6526    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396    1.4198   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -2.8522    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -0.8449    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    1.7161   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138   -2.0376   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -3.5202   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667   -2.7059    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-10, 1952👍, 0💬