Molecule FYI-1002958

A

Molecule Summary:

ID: FYI-1002958
Names:
InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N
SMILES: COc2cc(/C=C/C(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1)ccc2O

Received at FYIcenter.com on: 2023-05-01

Molecule ID: FYI-1002958 Edit

Molecule Structure InChIKey: VFLDPWHFBUODDF-FCXRPNKRSA-N

Molecule Structure SMILES String: COc2cc(/C=C/C(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1)ccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002958
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    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
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    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
    3.6373    4.2000    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    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  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  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  2  0  0  0  0
 23 15  1  0  0  0  0
 24  5  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002958-3D
FYIcenter.com

 47 48  0     0  0  0  0  0  0999 V2000
    7.4029   -1.3263    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3871   -1.1972   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135   -3.3404   -0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431   -1.9508    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    3.9183    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    2.0147   -1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.1624   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.0187    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    2.7881    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.0090    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -0.2584   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754   -1.1716    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -0.9225   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591   -0.8321   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1632   -0.3500    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    1.4098    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.7211   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.1824   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3619   -1.3004    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.8559    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    2.0663   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -2.0125   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2767   -1.0140    1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398    1.5414   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    1.3763    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8896   -0.2460    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2788   -0.7771   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0292    2.3169    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    0.8262    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.0602   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.7339   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0582    2.2679    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704    0.6886   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -2.7946   -1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.3074    3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    0.7093   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1616   -3.2862   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2855   -2.1323    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -0.0732    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    0.6611    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8763   -0.5400    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4576   -1.2860   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2124    0.3132   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037   -1.0768   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  2  0  0  0  0
 14 32  1  0  0  0  0
 15 23  2  0  0  0  0
 15 33  1  0  0  0  0
 16 24  2  0  0  0  0
 16 34  1  0  0  0  0
 17 25  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

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2023-05-31, 2686👍, 0💬