Molecule FYI-1006913

Home > Molecule

A

Molecule Summary:

ID: FYI-1006913
Names:
InChIKey: BMPDWHIDQYTSHX-UHFFFAOYSA-N
SMILES: NC(=O)N3c1ccccc1CC(O)c2ccccc23

Received at FYIcenter.com on: 2024-01-22

Molecule ID: FYI-1006913 Edit

Molecule Structure InChIKey: BMPDWHIDQYTSHX-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)N3c1ccccc1CC(O)c2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1006913
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.1495    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    2.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444    6.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    0.0000    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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006913-3D
FYIcenter.com

 33 35  0     1  0  0  0  0  0999 V2000
    0.5539    0.6539   -2.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -2.9016   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -0.9159   -0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -2.8293   -0.8324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7764    1.5676   -1.4229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5381    2.1049   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861    0.9282   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.1641   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.2643    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -0.2037    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.5279    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.7550    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -0.8421    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -0.9153    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.2590   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.9483    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083    1.0291    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -0.2367    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.3111    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.4049   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    2.5281   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087    2.9307   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    2.4549   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    2.8070    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -1.7607    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.9561    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.4231    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    1.1121   -3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408    1.5112    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.6886    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -0.8886    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -3.7836   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -2.3249   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 1339👍, 0💬