Molecule FYI-1005514

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A

Molecule Summary:

ID: FYI-1005514
Names:
InChIKey: XPSLHXXSARQIJF-UHFFFAOYSA-N
SMILES: COc1ccccc1N=c2c(=O)[nH]c3ccccc23

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005514 Edit

Molecule Structure InChIKey: XPSLHXXSARQIJF-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1N=c2c(=O)[nH]c3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005514
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.6458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005514-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
   -3.0792    1.4395    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    3.0450   -0.9645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    1.0864   -0.1744 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    1.4388   -0.4966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.1978    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.8639   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    0.2262   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    0.1674   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.9296   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -1.5112    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -0.7578    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    0.3593    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -0.9471   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -2.3610    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -1.9733    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -0.5588    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -1.8651   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -1.6709   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.2870    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    2.0523   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -1.8119    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -0.4784    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577   -1.1093   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -3.3600    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -2.7187    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508   -0.4136    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -2.7262   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -2.3845   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.5142    2.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    1.0349    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    2.2375    2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-11-09, 1682👍, 0💬