Molecule FYI-1007096

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A

Molecule Summary:

ID: FYI-1007096
Names:
InChIKey: HNDVDQJCIGZPNO-UHFFFAOYSA-N
SMILES: [NH3+]C(Cc1c[nH]cn1)C(=O)[O-]

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007096 Edit

Molecule Structure InChIKey: HNDVDQJCIGZPNO-UHFFFAOYSA-N

Molecule Structure SMILES String: [NH3+]C(Cc1c[nH]cn1)C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1007096
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.2834    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  1  0  0  0  0
  8  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007096-3D
FYIcenter.com

 20 20  0     1  0  0  0  0  0999 V2000
   -1.0581   -1.6337   -0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -1.1758    0.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    0.0543    1.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7577    1.3662   -0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -0.2782   -0.6867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    1.2824    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    0.6496   -0.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9580    0.5984    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.7927   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.3998   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.4703    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    1.2554    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    2.3403    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.6992   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.0301    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    0.6961   -1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    1.3150    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.9246   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.9761    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -2.5741   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
$$$$

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2024-02-11, 208👍, 0💬