Molecule FYI-1003107

A

Molecule Summary:

ID: FYI-1003107
Names:
InChIKey: IMIKEOUIIIPXQK-RQZCQDPDSA-N
SMILES: Oc1ccccc1c2nnc(S)n2/N=C/c3ccc(Br)cc3

Received at FYIcenter.com on: 2023-05-12

Molecule ID: FYI-1003107 Edit

Molecule Structure InChIKey: IMIKEOUIIIPXQK-RQZCQDPDSA-N

Molecule Structure SMILES String: Oc1ccccc1c2nnc(S)n2/N=C/c3ccc(Br)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003107
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.6323    2.9611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    8.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    9.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    7.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456    5.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  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  2  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 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  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 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003107-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.3399    1.1616    2.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.6895    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -0.5347    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -1.1095    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   -0.4641   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.7700   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.3845    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    2.6514    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    2.9542   -0.8159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    4.1534   -0.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    4.5889    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    5.9936    1.3874 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    3.7481    1.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    3.8901    2.1170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    5.0966    2.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720    5.4467    3.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    4.4768    4.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    4.8585    5.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    6.2053    5.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    6.7126    7.2017 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    7.1778    4.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    6.7991    3.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.5137    3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -1.0659    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -2.0714    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.9227   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.2473   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    6.4048    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    5.9475    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    3.4288    4.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    4.1002    6.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    8.2275    5.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    7.5667    3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2926👍, 0💬