Molecule FYI-1001355

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Molecule Summary:

ID: FYI-1001355
SMILES: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

Received at FYIcenter.com on: 2022-06-07

Molecule ID: FYI-1001355 Edit

Molecule Structure SMILES String: C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1001355
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001355-3D
FYIcenter.com

 32 32  0  0  1  0  0  0  0  0999 V2000
    1.3352   -0.2602   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686   -1.3591   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.1475    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    0.1525    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    1.2443   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.0592   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7588    2.2737   -0.2380 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6742    3.3089    0.9278 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0767    2.7061    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    3.6903    3.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    4.4852    0.6625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007    5.5337   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    5.5554   -0.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.6641   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    7.2770    1.2218 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    6.0399   -1.2873 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.8949   -0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -2.2990    0.1175 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3213   -3.4336    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -2.0684    0.1878 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.4646   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -2.3641   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.3358    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    2.2470   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.7705   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    3.6856    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    2.3350    2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    1.8824    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.4826    2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    4.3593    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    7.4868   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    1.3711    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-07-26, 1638👍, 0💬