Molecule FYI-1002495

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A

Molecule Summary:

ID: FYI-1002495
Names:
InChIKey: MHBJMFMMLNHXRA-UHFFFAOYSA-N
SMILES: NOc1ncc(N(=O)=O)cc1C(N)=O

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002495 Edit

Molecule Structure InChIKey: MHBJMFMMLNHXRA-UHFFFAOYSA-N

Molecule Structure SMILES String: NOc1ncc(N(=O)=O)cc1C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002495
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   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  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002495-3D
FYIcenter.com

 20 20  0     0  0  0  0  0  0999 V2000
    2.4303    1.1650   -0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -1.3285   -0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -1.3383    0.1184 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7523    0.8050    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    1.8163   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.1392    0.0395 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.9040    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.4771    0.4254 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -0.5346   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -0.8564    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.1567   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    0.8046   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    1.4650   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.5887   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.8796    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    2.3125   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -3.2085    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -3.6562    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.2683    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648    2.9755   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
$$$$

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2023-04-26, 286👍, 0💬