Molecule FYI-1007116

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A

Molecule Summary:

ID: FYI-1007116
Names:
InChIKey: DLHHYFUZCQHXNO-UHFFFAOYSA-N
SMILES: COc2cc(CCc1ccccc1CC(=O)O)ccc2O

Received at FYIcenter.com on: 2024-01-31

Molecule ID: FYI-1007116 Edit

Molecule Structure InChIKey: DLHHYFUZCQHXNO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(CCc1ccccc1CC(=O)O)ccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007116
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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
    3.6373    4.9000    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
    1.2125    4.9000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    3.6373    2.1000    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21  8  2  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007116-3D
FYIcenter.com

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.9055    1.3876   -2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6969    0.6642   -1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    1.3168   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    2.6416   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    3.2303    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    4.6573    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    4.7093    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    6.1097    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    6.7087   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    7.9360   -1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    8.5798   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8517    8.0289    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    6.8161    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    6.3281    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    5.4756    3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    5.0684    4.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    5.1777    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    2.4695    1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    1.1477    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766    0.5777    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.7234    0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224    0.7284   -3.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454    2.2602   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522    1.6769   -2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415    3.2402   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    5.2281    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    5.1378    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    4.1495    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    4.1759   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    6.2107   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    8.3811   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    9.5184   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    8.5624    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    7.2052    3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    5.7674    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247    5.5535    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    2.9013    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.5785    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047   -1.1213    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
$$$$

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2024-02-11, 1915👍, 0💬