Molecule FYI-1012964

A

Molecule Summary:

ID: FYI-1012964
Names:
InChIKey: KZMACGJDUUWFCH-UHFFFAOYSA-O
SMILES: COc3cc(c2[o+]c1cc(O)cc(O)c1cc2O)cc(OC)c3O

Received at FYIcenter.com on: 2024-11-01

Molecule ID: FYI-1012964 Edit

Molecule Structure InChIKey: KZMACGJDUUWFCH-UHFFFAOYSA-O

Molecule Structure SMILES String: COc3cc(c2[o+]c1cc(O)cc(O)c1cc2O)cc(OC)c3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012964
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   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  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  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  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 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012964-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
    1.0741   -0.1919   -0.8225 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2153    0.3917    2.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911    2.2651   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -2.4454   -0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.4527    2.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749   -0.1264   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -0.4800   -2.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    0.0209    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.0183   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1373    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.1315   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    0.2766    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.3320    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -1.2243    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    1.1518   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    0.1967    0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -0.3388   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    1.1155   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -1.2608   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -0.0909   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -0.2782   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170   -0.0102   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    3.0387    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.7822    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.4832    2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -2.1373    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    2.0927   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -0.5450   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    0.0362   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    0.2991    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    0.9556    2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -1.0478   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0276   -0.6522   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    3.3760    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    2.4591    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    3.9166   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -2.0165    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -2.9028    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -3.7320    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 29  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
$$$$

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2024-11-23, 953👍, 0💬