Molecule FYI-1007756

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Molecule Summary:

ID: FYI-1007756
Names:
InChIKey: TUKDOLWTSFAIMB-UHFFFAOYSA-N
SMILES: O=C(Nc1ncccn1)C(O)c2ccc(Cl)cc2

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007756 Edit

Molecule Structure InChIKey: TUKDOLWTSFAIMB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1ncccn1)C(O)c2ccc(Cl)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007756
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  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
  3 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007756-3D
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
    1.9404    0.0454   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.0668    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.0263    0.9874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    2.1854    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    2.8637    1.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    3.9883    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    4.4704    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    3.7176   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    2.5796   -0.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -1.0895    0.5695 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9811   -2.2719   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929   -0.8172    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   -1.5458    1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9217   -1.3894    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -0.5056    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1920   -0.3295    0.3422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    0.2231   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    0.0647   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    0.8936    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    4.5061    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    5.3771    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304    4.0070   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -1.3085    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -1.9593   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -2.2681    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -1.9733    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    0.9041   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    0.6240   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

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2024-03-23, 133👍, 0💬