Molecule FYI-1008624

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A

Molecule Summary:

ID: FYI-1008624
Names:
InChIKey: NAWYTNCUYRWLFP-UHFFFAOYSA-N
SMILES: CNc1nccc(C(=O)OC)c1N(=O)=O

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008624 Edit

Molecule Structure InChIKey: NAWYTNCUYRWLFP-UHFFFAOYSA-N

Molecule Structure SMILES String: CNc1nccc(C(=O)OC)c1N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008624
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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
    4.8498    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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  1  0  0  0  0
 12  7  2  0  0  0  0
 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008624-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
   -2.7906    0.6188    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225   -0.6467   -1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -2.2020    1.1477 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2347   -2.3373   -1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -0.5917    0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.6078   -0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -1.6733    0.0277 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.2660   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    0.6029   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    0.2818    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    1.9736   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    2.4212   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.1188   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.1221    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    0.2143    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289    2.6827   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6193   -1.5251    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    3.4809   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.5250    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    0.4288   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.9696    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    0.6902    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.8715    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    0.5421   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
$$$$

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2024-06-03, 201👍, 0💬