Molecule FYI-1004205

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Molecule Summary:

ID: FYI-1004205
Names:
InChIKey: QYEQHVNOKQUFFM-UHFFFAOYSA-N
SMILES: CCn1ccnc1CO

Received at FYIcenter.com on: 2023-08-22

Molecule ID: FYI-1004205 Edit

Molecule Structure InChIKey: QYEQHVNOKQUFFM-UHFFFAOYSA-N

Molecule Structure SMILES String: CCn1ccnc1CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1004205
FYIcenter.com

  9  9  0  0  0  0  0  0  0  0999 V2000
    4.6407    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    0.4327    0.0000 O   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  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
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004205-3D
FYIcenter.com

 19 19  0     0  0  0  0  0  0999 V2000
   -2.6402    1.2623   -0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.1739    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -1.1381   -0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.8497    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.0019    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.5048    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    1.3238    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.4620   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -2.0791   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442    1.6169    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    0.3885    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -1.9152    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    1.7465    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    2.0105   -0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.7020   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    2.2241   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    1.9347   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3986   -3.1221   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    2.1695   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2078👍, 0💬