Molecule FYI-1001155

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A

Molecule Summary:

ID: FYI-1001155
SMILES: COC(=O)C2(=CC(C=O)=C1(OC4(C=CC1=C2)(N(C)C3(=CC=C(C(=O)O)C=C3C4(C)C))))

Received at FYIcenter.com on: 2022-02-08

Molecule ID: FYI-1001155 Edit

Molecule Structure SMILES String: COC(=O)C2(=CC(C=O)=C1(OC4(C=CC1=C2)(N(C)C3(=CC=C(C(=O)O)C=C3C4(C)C))))

Download SDF Download SVG Structure in 2D SDF:

FYI-1001155
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.9903    9.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    8.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654    9.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654   10.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    8.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    9.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    8.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    9.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    8.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    7.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    6.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    6.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    7.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    5.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    7.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    3.6374    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  3  1  0  0  0  0
  6  5  2  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  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  2  0  0  0  0
 16  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 26  2  0  0  0  0
 27 19  1  0  0  0  0
 28 27  1  0  0  0  0
 28 12  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001155-3D
FYIcenter.com

 51 54  0  0  1  0  0  0  0  0999 V2000
    1.6434    1.7293    3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    1.7667    2.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    1.4889    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    1.3127    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    1.2882    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.7462   -0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    0.3350   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -0.3599   -2.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969   -0.1229   -3.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    0.5480   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    0.0914   -0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.5304   -0.7580 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2734    0.9197    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2105    1.2627    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    1.1475    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037    1.5110    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486   -0.6537   -1.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445   -1.9637   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279   -0.5031   -2.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9658   -1.4619   -3.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3593   -1.0354   -4.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784    0.3345   -5.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    0.8394   -6.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2121    1.7704   -7.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.2053   -6.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    1.2937   -4.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505    0.8615   -3.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    1.6879   -1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1510   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.9110   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    2.1154    4.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    0.6922    3.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    2.3432    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    0.5826   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932   -1.1063   -2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2874    1.0315    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    1.6456    2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    1.9440    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906   -1.9725    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1426   -2.7494   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862   -2.2407   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9701   -2.5197   -3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -1.7813   -5.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -0.2963   -6.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6316    2.3511   -4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6310    1.3193   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117    2.6971   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851    2.8192   -2.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4834    2.6477   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    3.6172   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    3.4508   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-05-05, 268👍, 0💬