Molecule FYI-1011053

A

Molecule Summary:

ID: FYI-1011053
Names:
InChIKey: IDHPGYSDCLCMQN-UHFFFAOYSA-N
SMILES: O=C2Nc1ccc(F)cc1C24NN=C(c3ccc(Br)cc3)S4

Received at FYIcenter.com on: 2024-07-26

Molecule ID: FYI-1011053 Edit

Molecule Structure InChIKey: IDHPGYSDCLCMQN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2Nc1ccc(F)cc1C24NN=C(c3ccc(Br)cc3)S4

Download SDF Download SVG Structure in 2D SDF:

FYI-1011053
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
    6.5668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245    3.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    4.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    2.5135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4665    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6115    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6809    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    3.7194    0.0000 F   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
 11 12  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 16  2  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011053-3D
FYIcenter.com

 31 34  0     1  0  0  0  0  0999 V2000
   -7.3115   -0.7978    0.5343 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.1377    0.9407 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -3.0165   -0.4077 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    2.9256    0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.5707   -1.4599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    2.0473    0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    0.4917   -1.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.5517   -0.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4811   -0.1149   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.8119    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    1.9989    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -1.4155   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    0.0962   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    0.4928    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037   -1.7646   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.1175   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1428   -0.8187    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.6381   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.0758    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    0.4354   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5309   -1.2786    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -0.5228    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.3017   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    2.8717    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.1504   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.2248    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805   -1.1145    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469    1.3928   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -1.6966    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.0333   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522   -2.0324    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
$$$$

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2024-08-06, 1549👍, 0💬