Molecule FYI-1012945

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A

Molecule Summary:

ID: FYI-1012945
Names:
InChIKey: WQROVAMZYXDXAB-UHFFFAOYSA-N
SMILES: COc2ccc(c1c[nH]cn1)cc2

Received at FYIcenter.com on: 2024-10-30

Molecule ID: FYI-1012945 Edit

Molecule Structure InChIKey: WQROVAMZYXDXAB-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc(c1c[nH]cn1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012945
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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 N   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  2  0  0  0  0
 11 10  1  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-1012945-3D
FYIcenter.com

 23 24  0     0  0  0  0  0  0999 V2000
    3.8154    0.3362   -0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.0844   -0.3823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    0.4034    0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    0.1024   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    0.0215    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.3327   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -1.0495    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568    0.2593   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    1.4111   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300   -0.9711    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    0.9264    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -0.8082   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -0.8798    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753    2.2444   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -2.0207    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    2.3720   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.9035    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -1.9494   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    1.9280    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -1.5264   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.5947   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.3087    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -0.6332    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
$$$$

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2024-11-23, 237👍, 0💬