Molecule FYI-1008898

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A

Molecule Summary:

ID: FYI-1008898
Names:
InChIKey: JUVDEAXMLQQRFP-UHFFFAOYSA-N
SMILES: O=C(c1ccccc1)c2ncc[nH]2

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008898 Edit

Molecule Structure InChIKey: JUVDEAXMLQQRFP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(c1ccccc1)c2ncc[nH]2

Download SDF Download SVG Structure in 2D SDF:

FYI-1008898
FYIcenter.com

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  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
 13  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008898-3D
FYIcenter.com

 21 22  0     0  0  0  0  0  0999 V2000
    0.3119   -2.2679   -0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2241    0.1354   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.0562    1.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -0.3460   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -0.2636    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -1.0255   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.0478   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.0883   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    1.6994    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803   -0.4369   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.7971   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.9570    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.7353    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    1.6653    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -2.1750   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515   -0.0130   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505    1.2359   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    2.7847    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -1.0145   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    1.4643    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.1452    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1339👍, 0💬