Molecule FYI-1000948

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A

Molecule Summary:

ID: FYI-1000948
SMILES: COC(=O)C1=CC=C(OCC2=CN(N=N2)C2=CC=C(Br)C=C2)C=C1

Received at FYIcenter.com on: 2021-07-27

Molecule ID: FYI-1000948 Edit

Molecule Structure SMILES String: COC(=O)C1=CC=C(OCC2=CN(N=N2)C2=CC=C(Br)C=C2)C=C1

Download SDF Download SVG Structure in 2D SDF:

FYI-1000948
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   17.4846    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2722    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7977    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    2.3834    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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
 23  8  1  0  0  0  0
 24 23  2  0  0  0  0
 24  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000948-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.1266   -2.2379   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419   -2.0752   -0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -1.0823   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -0.3591   -2.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -1.0307   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -1.4379   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   -1.3652   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -0.8899   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6658   -0.7714   -1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216   -1.1748   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8788   -1.0179   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -0.5410   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   -0.6256   -1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130   -1.1394    0.0938 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088   -1.3725    0.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9742   -0.2529   -1.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777    0.3324   -3.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8777    0.7020   -3.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1693    0.4758   -3.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6523    0.9720   -4.5890 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.3749   -0.1097   -2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2783   -0.4721   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -0.4799   -2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.5423   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -2.9703   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6190   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -1.2945   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -1.8037    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0489   -1.6867    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252   -2.2319    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1481   -0.5541    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1486   -0.1807   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7891    0.5285   -3.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    1.1631   -4.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3820   -0.2886   -1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617   -0.9267   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -0.1079   -3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -0.2157   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  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 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  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
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
$$$$

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2021-09-09, 2679👍, 0💬