Molecule FYI-1003636

A

Molecule Summary:

ID: FYI-1003636
Names:
InChIKey: PALMCMYYFAHUGA-BPTNNVFMSA-N
SMILES: O=C(/C=C/C=C/c1ccc(O)cc1)\\C=C\\c2ccc(O)cc2

Received at FYIcenter.com on: 2023-07-14

Molecule ID: FYI-1003636 Edit

Molecule Structure InChIKey: PALMCMYYFAHUGA-BPTNNVFMSA-N

Molecule Structure SMILES String: O=C(/C=C/C=C/c1ccc(O)cc1)\C=C\c2ccc(O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003636
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   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
    4.8497    2.8000    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    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003636-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
   -8.4775   -1.8256    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394   -1.7060   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    2.5086    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    0.2583    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.3014   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -1.0611    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667    0.8936   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671   -1.0267   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727    0.9652    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    1.0015    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    1.0131   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295   -1.7646    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712    0.1901   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -1.7033   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    0.2886    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3027   -1.1389    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -1.0457   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    0.4307    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.4625   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    1.2846    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    1.1595   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    0.5143    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -1.5815    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    1.9279   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -1.5707   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    2.0042    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    2.0847   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    2.0996   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421   -2.7982    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1818    0.6826   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194   -2.7414   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    0.8060    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -0.6427    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185   -0.6211    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.2452   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.5699    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -2.7291    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -2.6177   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 18  2  0  0  0  0
 10 27  1  0  0  0  0
 11 19  2  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

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2023-07-29, 1979👍, 0💬