Molecule FYI-1007173

A

Molecule Summary:

ID: FYI-1007173
Names:
InChIKey: KTCOUQHMNQYDDL-FNORWQNLSA-N
SMILES: Oc2cc(/C=C/c1ccc(Cl)c(Cl)c1)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007173 Edit

Molecule Structure InChIKey: KTCOUQHMNQYDDL-FNORWQNLSA-N

Molecule Structure SMILES String: Oc2cc(/C=C/c1ccc(Cl)c(Cl)c1)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007173
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.3999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007173-3D
FYIcenter.com

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.0040    0.0605    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727   -0.0087    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -1.2439    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -1.2612    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -2.5451   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -2.6538   -0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758   -3.9309   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411   -5.0882   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3605   -6.2875   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351   -6.3386   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575   -7.8574   -0.1193 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -5.1805    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755   -5.1608    1.1356 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4716   -3.9823    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -0.1338    0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.0578    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776    2.2192   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882    3.4874   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    3.6075    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.4590    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    1.1799    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312   -0.8312    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383   -2.1667    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -3.4304   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643   -1.7557   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -5.0793   -1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -7.1765   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175   -3.0866    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3611    2.1344   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.3744   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376    4.5878    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    2.5561    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-18, 206👍, 0💬