Molecule FYI-1013501

A

Molecule Summary:

ID: FYI-1013501
Names:
InChIKey: BHUPIKYIGMWGAD-UHFFFAOYSA-N
SMILES: Nc3c(C(=O)O)c2nc1c(CO)cccc1oc2cc3=O

Received at FYIcenter.com on: 2024-12-21

Molecule ID: FYI-1013501 Edit

Molecule Structure InChIKey: BHUPIKYIGMWGAD-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3c(C(=O)O)c2nc1c(CO)cccc1oc2cc3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013501
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 N   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  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  2  0  0  0  0
 21  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013501-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    0.6403   -2.2010    0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    2.6338    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -2.1794    0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.5051   -1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209    2.8662    0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.6537   -0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    0.4965    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.0546   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -0.0339   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -1.5163    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.4500   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    0.6502   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.6605   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -0.0185    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -2.1906    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -2.1358   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -0.0305   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -1.5118    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.1428   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -1.4224   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    2.1361   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184   -3.2743    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -3.2204    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    0.5128   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    2.5055   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    2.5547   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -1.9503   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638    1.4970    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174   -0.1247    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.3727    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    3.4799   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1490👍, 0💬