Molecule FYI-1000993

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Molecule Summary:

ID: FYI-1000993
SMILES: COC1=CC=C(C=C1)N2C=CN=C2

Received at FYIcenter.com on: 2021-09-10

Molecule ID: FYI-1000993 Edit

Molecule Structure SMILES String: COC1=CC=C(C=C1)N2C=CN=C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1000993
FYIcenter.com

 13 14  0  0  0  0  0  0  0  0999 V2000
    8.2780    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    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  4  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
  8  3  1  0  0  0  0
  9  6  1  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  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000993-3D
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.1659    0.2839   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -0.0019   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536   -0.9248   -0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.1746   -2.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -2.1492   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -2.8873   -2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -2.6081   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.6263   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -3.9096   -2.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -4.2784   -4.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -5.3192   -4.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   -5.6115   -3.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -4.7578   -2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.9120    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -0.6336   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    0.8478   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -0.6192   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604   -2.3056   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -3.1277   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.4182    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -3.7970   -4.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -5.8741   -5.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244   -4.7272   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

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2021-12-28, 2587👍, 0💬