Molecule FYI-1001738

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A

Molecule Summary:

ID: FYI-1001738
SMILES: O=C1O[C@H]2[C@H](Cc3ccccc32)/C1=C\\O[C@@H]1C=C(C)C(=O)O1

Received at FYIcenter.com on: 2022-11-17

Molecule ID: FYI-1001738 Edit

Molecule Structure SMILES String: O=C1O[C@H]2[C@H](Cc3ccccc32)/C1=CO[C@@H]1C=C(C)C(=O)O1

Download SDF Download SVG Structure in 2D SDF:

FYI-1001738
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
    1.0120   -3.4030    0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -2.3292    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -1.8866    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -0.8469   -0.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8357   -1.2215   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.2303   -0.7368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7918    0.1542   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    0.8525    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    1.2373    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    2.3535    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.4958    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    1.5209   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    0.4072   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    0.2473   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -1.3898   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -1.5004   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -0.5137   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -0.7008   -0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4485   -1.6849   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8815    0.3765   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530    1.0468   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5367    2.2132   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    0.4760    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    0.8739    1.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.5558    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    1.7162    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.4489    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    3.1153    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472    3.3676    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149    1.6304   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -0.3536   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -2.3799    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    0.5665   -2.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5248    1.8477   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.8801   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991    2.7554   -1.7328 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001738-3D
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
   -2.0913   -1.5914   -0.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.7056    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    0.6174    0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    1.3224    0.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6274    0.4936    0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5236    1.1081   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.4994   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    3.5785   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    4.7970   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    4.9139   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    3.8132    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586    2.6116    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -0.8521    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -1.9900    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -3.2129    0.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -4.3018    0.6709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5006   -5.5823    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -6.3836    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -7.7767    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -5.6242    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -6.0365    3.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -4.4009    2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    1.4873    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1441    0.5106    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.5952   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.1040    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    3.4875   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    5.6619   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    5.8692   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    3.9087    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -2.0015    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -4.2222    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -5.8311   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -8.1759    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -7.8345    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -8.4229    1.7207 H   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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  3  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 15  1  0  0  0  0
 16 32  1  6  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
$$$$

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2022-12-14, 733👍, 0💬