Molecule FYI-1007027

A

Molecule Summary:

ID: FYI-1007027
Names:
InChIKey: NBVTYGIYKCPHQN-UHFFFAOYSA-N
SMILES: COc3cc(c2oc1cc(OC)c(OC)c(O)c1c(=O)c2OC)ccc3O

Received at FYIcenter.com on: 2024-01-25

Molecule ID: FYI-1007027 Edit

Molecule Structure InChIKey: NBVTYGIYKCPHQN-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cc(c2oc1cc(OC)c(OC)c(O)c1c(=O)c2OC)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007027
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   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
    7.2745    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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
  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  1  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 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 20  5  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007027-3D
FYIcenter.com

 45 47  0     0  0  0  0  0  0999 V2000
   -0.0243   -0.8656   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    2.4822   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585    0.0599    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4351   -2.4949    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    2.1744   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    2.9691   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154   -0.7336    1.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238   -1.4932   -0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    0.7029   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -0.5858   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.1819   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.4681   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.8170   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    0.9283   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.2557   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -1.6598    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128   -0.1474    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -1.4389    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -0.2905    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -0.6359   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -0.7052    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -1.0503   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9262   -1.0851   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    3.0446    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.3300    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -3.1691   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    0.4525    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -2.6664    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -0.0068    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -0.6147   -2.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -1.3453   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970    2.8369   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.3282    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    3.4717    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    3.8602    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -0.5143    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    1.2412    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689    0.4772    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -2.4844   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923   -3.9787   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -3.6003   -1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -1.4948    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    1.2784    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    0.7227    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.2618    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
$$$$

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2024-02-11, 225👍, 0💬