Molecule FYI-1005151

A

Molecule Summary:

ID: FYI-1005151
Names:
InChIKey: WIIZWVCIJKGZOK-UHFFFAOYSA-N
SMILES: O=C(NC(CO)C(O)c1ccc(N(=O)=O)cc1)C(Cl)Cl

Received at FYIcenter.com on: 2023-10-16

Molecule ID: FYI-1005151 Edit

Molecule Structure InChIKey: WIIZWVCIJKGZOK-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC(CO)C(O)c1ccc(N(=O)=O)cc1)C(Cl)Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1005151
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.4761    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    1.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6886    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010    1.5054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6886    3.6054    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    5.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    1.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  9 17  1  0  0  0  0
  1 10  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005151-3D
FYIcenter.com

 32 32  0     1  0  0  0  0  0999 V2000
   -6.1229   -0.7381   -0.7194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    1.8393    0.5705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.9876    1.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -2.7009   -0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    0.8385   -1.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775   -0.5363   -0.0190 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4973    1.2397   -1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656   -0.2482    0.3338 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    0.3020   -0.4572 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2977   -0.2612   -0.1486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3258   -0.1669    1.0473 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1271   -0.0420    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -1.4930   -1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.9639    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.9910   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    0.3095   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.8491    0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    1.1056   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    0.1856   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291    0.2009    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    0.6293   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -1.0336    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.4881   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -1.5041   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -0.7321    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -1.7741    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.7245   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    0.9172    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828   -1.5842    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340    1.9259   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -3.4337   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531   -0.2977    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 981👍, 0💬