Molecule FYI-1006329

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Molecule Summary:

ID: FYI-1006329
Names:
InChIKey: FACJKIGNRGMLBH-UHFFFAOYSA-N
SMILES: O=N(=O)CC3=CNc2nc(c1ccco1)nn2C3O

Received at FYIcenter.com on: 2023-12-09

Molecule ID: FYI-1006329 Edit

Molecule Structure InChIKey: FACJKIGNRGMLBH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)CC3=CNc2nc(c1ccco1)nn2C3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006329
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.1143    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9048    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    2.5909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    0.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283    0.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333    2.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429    2.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    4.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
  2  5  1  0  0  0  0
  1  3  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18  1  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006329-3D
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.3585   -0.0495    0.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.9254    0.3808 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -1.8291    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -0.9467   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -0.7521   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -1.7704   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -1.5681   -0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190   -0.3338   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4160    0.0695    0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    1.4317    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725    2.3321    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2587    3.6767    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5520    4.1332    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3858    3.0501    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6820    1.9512    0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    1.8775    0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851    0.7506   -0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    0.6561   -0.7594 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1384    1.5410   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.1618   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.9180   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339   -2.8117   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770   -2.3777   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.2485    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8399    5.1283    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4485    2.9006    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    0.9635   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.5920    0.8525 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 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 287👍, 0💬