Molecule FYI-1008263

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A

Molecule Summary:

ID: FYI-1008263
Names:
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
SMILES: COc2ccc1cc([C@H](C)C(=O)O)ccc1c2

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008263 Edit

Molecule Structure InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N

Molecule Structure SMILES String: COc2ccc1cc([C@H](C)C(=O)O)ccc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008263
FYIcenter.com

 17 18  0  0  1  0  0  0  0  0999 V2000
    3.6373    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8999    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    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008263-3D
FYIcenter.com

 31 32  0     1  0  0  0  0  0999 V2000
   -4.6881   -0.1815   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    0.7631   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    1.2333   -1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.3998    0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6726   -0.5832    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.3324    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.9290   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    0.4888    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.8237   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.9969   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.0026    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    1.4004    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.0854   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -0.0133   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.6153   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.2271    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    0.9551   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.3498    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.4581    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.6692   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -2.9753   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.0263    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.0106    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -0.6925    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    2.3786    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -2.0491   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.1010    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.4135   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    0.6414   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    1.7622   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    1.2902    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 1041👍, 0💬