Molecule FYI-1007162

A

Molecule Summary:

ID: FYI-1007162
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-1007162 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-1007162
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-1007162-3D
FYIcenter.com

 36 38  0  0  1  0  0  0  0  0999 V2000
    3.4614   -3.4740    3.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -2.5254    2.9295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -1.3614    3.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -2.8366    1.4395 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0229   -2.5332    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -1.3459   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.6805   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    0.6453   -1.5669 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -1.0788   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -2.0639    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -2.5047    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -1.6928    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -2.1130    1.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.2261    2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138   -1.6311    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778   -0.7808    2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -2.8971    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -3.3461    1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -4.6060    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -5.4323    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -4.9905    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -3.7320    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -3.3517    1.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -3.9166    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -3.4055    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737   -2.4079    1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833   -1.0446   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -0.5677   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -3.5546    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -0.6526    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887   -0.2414    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    0.0472    3.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -2.7012    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5811   -4.9363    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602   -6.4175    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -5.6423    0.4990 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, 229👍, 0💬