Molecule FYI-1007167

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Molecule Summary:

ID: FYI-1007167
Names:
InChIKey: VNYCRHGMGOWXJZ-AATRIKPKSA-N
SMILES: Oc2cc(/C=C/c1cncc(Br)c1)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007167 Edit

Molecule Structure InChIKey: VNYCRHGMGOWXJZ-AATRIKPKSA-N

Molecule Structure SMILES String: Oc2cc(/C=C/c1cncc(Br)c1)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007167
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007167-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.8804    0.0858    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517    0.0313    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -1.1915   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -1.1947   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -2.4702   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.5558   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -3.8046   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -4.9397   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3646   -6.0896   -1.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6062   -6.1049   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672   -5.0277    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149   -5.1293    0.8170 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4171   -3.8625    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0213   -0.0580   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.1269   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    2.2995   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    3.5569   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    3.6578   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    2.5011    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    1.2311    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -0.8106   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -2.1215   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -3.3625   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   -1.6486   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6815   -4.9611   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1499   -7.0363   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   -3.0024    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2130    2.2322   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    4.4509   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    4.6290   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    2.5811    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2024-02-18, 1452👍, 0💬