Molecule FYI-1005516

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A

Molecule Summary:

ID: FYI-1005516
Names:
InChIKey: AIHFMODGKKPMHY-UHFFFAOYSA-N
SMILES: O=c2[nH]c1ccccc1c2=Nc3ccccc3Br

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005516 Edit

Molecule Structure InChIKey: AIHFMODGKKPMHY-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2[nH]c1ccccc1c2=Nc3ccccc3Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1005516
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4292    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005516-3D
FYIcenter.com

 27 29  0     0  0  0  0  0  0999 V2000
   -3.2562   -1.8481   -1.7781 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -3.1251    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -1.1843   -0.0772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -1.4319    0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    0.1939   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.9148    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366   -0.1960    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -1.9743    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.2987    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.5269   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    0.8437   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.4277   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    2.0749   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -0.4438   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.7510    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.4528   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    1.6476    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395    1.4984    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -2.1461   -0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    1.8064   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    0.5905    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    3.4437   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    2.8610   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    0.8738    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641    0.3529   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    2.4552    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6518    2.1951    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
$$$$

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2023-11-09, 3115👍, 0💬