Molecule FYI-1000949

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Molecule Summary:

ID: FYI-1000949
SMILES: COC(=O)C1=CC=C(OCC2=CN(N=N2)C2=CC=C(OC)C=C2)C=C1

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

Molecule ID: FYI-1000949 Edit

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1000949
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-1000949-3D
FYIcenter.com

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.2840    1.9820    1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052    1.8652    1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    1.2570    0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.7995   -0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484    1.2371    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    0.6826   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    0.6668   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    1.2052    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235    1.2701    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5510    0.7274   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157    0.8933   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8187    1.9692   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0880    1.5853   -0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497    0.3183    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920   -0.1050    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925    2.3285   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    3.6539   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4674    4.3862   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6815    3.8036   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9041    4.4143   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9251    5.7651   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6956    2.4815   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5101    1.7428   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    1.7468    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    1.7637    1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    2.5785    2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.9939    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    2.4983    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330    0.2623   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684    0.2270   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2662    1.2551   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3246   -0.3394   -0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5893    2.9278   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617    4.1559   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4064    5.4117   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9683    6.0917   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3948    6.4170   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5131    5.8572   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6391    2.0200    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610    0.7155    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    2.1607    2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    2.1954    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  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 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  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 33  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 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2021-10-10, 721👍, 0💬