Molecule FYI-1007172

A

Molecule Summary:

ID: FYI-1007172
Names:
InChIKey: LKKAARKBWKGBHB-CMDGGOBGSA-N
SMILES: O=N(=O)c3cccc(/C=C/c2cc(O)c1ccccc1n2)c3

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

Molecule ID: FYI-1007172 Edit

Molecule Structure InChIKey: LKKAARKBWKGBHB-CMDGGOBGSA-N

Molecule Structure SMILES String: O=N(=O)c3cccc(/C=C/c2cc(O)c1ccccc1n2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007172
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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
    1.2125    4.9000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    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
    8.4871    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.1999    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  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007172-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
    4.4358   -2.3056   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8273    1.0104   -0.4450 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.2760   -1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    0.3924    0.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000    1.2361   -0.5774 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2157    0.7608    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -0.1416   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -0.8422    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -1.4762   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -1.7751   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    2.0198    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.2055   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.1256    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -0.4192    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.1780    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    2.3693    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    1.4646    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.5147   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8379   -1.5825    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682    0.2857   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -1.8117    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222   -0.8776    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    1.0401    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -2.7498   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    2.7372    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -0.4857   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -2.1752    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.8608   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    3.3490    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.7423    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.4157   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1635   -2.3271    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.7151    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -1.0890    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

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2024-02-18, 1404👍, 0💬