Molecule FYI-1005391

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Molecule Summary:

ID: FYI-1005391
Names:
InChIKey: LAWCIOMNKHMSTK-UHFFFAOYSA-O
SMILES: CCC(C)(C)c1cc(N)c(O)c([N+](=O)O)c1

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005391 Edit

Molecule Structure InChIKey: LAWCIOMNKHMSTK-UHFFFAOYSA-O

Molecule Structure SMILES String: CCC(C)(C)c1cc(N)c(O)c([N+](=O)O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005391
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4250    3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005391-3D
FYIcenter.com

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.9779   -1.0179    3.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -0.4687    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -1.2442    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -2.6709    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -0.5466   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421   -1.2279    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -2.4090    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -2.3897    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390   -3.5924    0.9676 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624   -1.1554    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8338   -1.1425    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7474    0.0388    0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4167    1.3340    0.8560 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7388    2.3430    0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7978    1.4649    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -0.0049    0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -0.4014    4.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -1.0044    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -2.0406    3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.5864    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -0.4692    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -2.6391    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -3.2607    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -3.2230    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -0.5552   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135   -1.0520   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.5018   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -3.3777    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.4133    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3121   -3.6354    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0743   -2.0387    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0857    0.5364    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    0.9343    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 2044👍, 0💬