Molecule FYI-1007436

A

Molecule Summary:

ID: FYI-1007436
Names:
InChIKey: LKHYVVXHJUGZNH-YRNVUSSQSA-N
SMILES: COc2cccc3C(=O)/C(=C/c1ccc(O)c(O)c1)Cc23

Received at FYIcenter.com on: 2024-02-22

Molecule ID: FYI-1007436 Edit

Molecule Structure InChIKey: LKHYVVXHJUGZNH-YRNVUSSQSA-N

Molecule Structure SMILES String: COc2cccc3C(=O)/C(=C/c1ccc(O)c(O)c1)Cc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007436
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007436-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    2.6208    2.5573   -0.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -3.1950    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    1.7568    1.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679    1.2279   -0.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    0.2875   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.2296   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581   -1.1565    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.0738    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.9925    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    1.2806   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.6695    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709   -1.3777    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.9993   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -0.9087   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741   -0.3189    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511    0.0768    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.1739   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385    0.7973    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -0.4533   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044    0.5323   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    3.5745   -0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    0.9057    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.6810   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103   -2.7442    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208   -2.3945    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    1.7600   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -0.5142    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    0.2802    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.9386   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483   -0.6700   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    4.5278   -0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.6532    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    3.4305   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    1.8023    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378    0.9092   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
$$$$

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2024-02-28, 199👍, 0💬