Molecule FYI-1007161

A

Molecule Summary:

ID: FYI-1007161
Names:
InChIKey: GDEHDMPAURWJCC-FNORWQNLSA-N
SMILES: O=N(=O)C1CC=C(Cl)C=C1/C=C/c3cc(O)c2ccccc2n3

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

Molecule ID: FYI-1007161 Edit

Molecule Structure InChIKey: GDEHDMPAURWJCC-FNORWQNLSA-N

Molecule Structure SMILES String: O=N(=O)C1CC=C(Cl)C=C1/C=C/c3cc(O)c2ccccc2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007161
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5001    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
    9.6997    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 O   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  1  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007161-3D
FYIcenter.com

 36 38  0  0  1  0  0  0  0  0999 V2000
    3.5066   -2.3623    4.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -1.4437    3.6417 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -0.2897    3.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -1.7581    2.3115 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4852   -0.8598    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    0.1332    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.1956    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204    1.3416   -1.1200 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -0.7024    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.6107    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -2.5532    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -2.1862    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -3.1424    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -2.6930    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422   -3.6288    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -3.2286    1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -4.9845    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -5.9747    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -7.3007    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -7.6528    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -6.6755    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832   -5.3431    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -4.4460    0.9632 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -2.8063    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565   -1.5081    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -0.3163    3.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    0.8126    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.6364   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -3.6101    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.1354    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -1.6418    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -2.2718    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -5.7018    0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -8.0518    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -8.6842    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -6.9586    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2024-02-18, 1465👍, 0💬