Molecule FYI-1006928

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A

Molecule Summary:

ID: FYI-1006928
Names:
InChIKey: XWKMHQDYZBQJCE-UHFFFAOYSA-M
SMILES: O=C([O-])c2ccc(=O)n(Cc1ccco1)n2

Received at FYIcenter.com on: 2024-01-23

Molecule ID: FYI-1006928 Edit

Molecule Structure InChIKey: XWKMHQDYZBQJCE-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C([O-])c2ccc(=O)n(Cc1ccco1)n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006928
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    2.5166    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
    2.4249    4.2000    0.0000 N   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
    1.2125    6.3000    0.0000 O   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  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
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006928-3D
FYIcenter.com

 23 24  0     0  0  0  0  0  0999 V2000
   -2.5581   -0.3905   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199   -2.9635    0.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    2.4871    0.4718 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9010    1.3510   -0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.7138    0.6595 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.3913    0.5787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.4999    1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207    0.2204    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -1.9531    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.4125    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.2435   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -2.0438   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.9790   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6967    1.5424   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4566    0.4205   -1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    1.4750   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    0.0733    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.4623    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    2.1031    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -2.9995   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.0237   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663    2.3524   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.0690   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 2007👍, 0💬