Molecule FYI-1001767

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A

Molecule Summary:

ID: FYI-1001767
SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N

Received at FYIcenter.com on: 2022-11-24

Molecule ID: FYI-1001767 Edit

Molecule Structure SMILES String: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N

Download SDF Download SVG Structure in 2D SDF:

FYI-1001767
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8499    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21  8  1  0  0  0  0
 22 21  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001767-3D
FYIcenter.com

 37 37  0  0  0  0  0  0  0  0999 V2000
    3.7145    1.8643    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    0.9144    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -0.0544    1.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.2297    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    1.6712    2.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950   -1.2916    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -1.4643    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -2.4412    2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208   -3.4282    2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -3.6832    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -2.6898    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005   -2.9999    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.3111    1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -5.3041    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -5.0101    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -6.5970    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -4.7319    0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -1.9224    1.6388 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2590   -0.7905    2.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.2078    1.1662 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4197   -2.6573    2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -2.8366    2.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    2.5492   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    2.4674    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.3197    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    1.4738   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    0.3713   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992   -0.1275    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -0.3434    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    2.3285    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    1.7090    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    2.0646    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -4.2398    3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -1.6627    2.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -5.8210    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -6.5644    0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454   -3.9544    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  3  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-01, 472👍, 0💬