Molecule FYI-1004431

A

Molecule Summary:

ID: FYI-1004431
Names:
InChIKey: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
SMILES: CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004431 Edit

Molecule Structure InChIKey: ZSDSQXJSNMTJDA-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004431
FYIcenter.com

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    3.6373    2.8000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  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
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004431-3D
FYIcenter.com

 39 39  0     0  0  0  0  0  0999 V2000
    4.4250    0.4161   -1.3353 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -1.3785   -0.1180 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.5759    0.8331 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -3.4950    0.1302 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4022    3.5104   -0.3846 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7127   -2.3786    0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    2.5235   -0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.0779   -0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -2.4182    0.0660 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3033    2.4787   -0.2937 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5358    0.1922    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    0.0243   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    0.0311   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739    0.3105    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -0.3420   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.1969   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    1.2115   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -0.0629   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.2437   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    1.1646   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903    0.4790    3.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690   -0.3670   -2.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -0.1127   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -0.6783    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1779    1.0811    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.7213   -2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    0.9829   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126    1.1765    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -0.5817    2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    0.3819   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -1.3283   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -2.1896   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.0673   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    1.3854    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -0.3773    3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.5577    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.6133   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -1.1031   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -0.6338   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
$$$$

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2023-09-16, 3184👍, 0💬