Molecule FYI-1004637

A

Molecule Summary:

ID: FYI-1004637
Names:
InChIKey: ZJJQZOYSSCWSIH-JOCHJYFZSA-N
SMILES: CC(C)n1cnnc1S(=O)CC(=O)Nc2cc(Cl)ccc2F

Received at FYIcenter.com on: 2023-09-15

Molecule ID: FYI-1004637 Edit

Molecule Structure InChIKey: ZJJQZOYSSCWSIH-JOCHJYFZSA-N

Molecule Structure SMILES String: CC(C)n1cnnc1S(=O)CC(=O)Nc2cc(Cl)ccc2F

Download SDF Download SVG Structure in 2D SDF:

FYI-1004637
FYIcenter.com

 22 23  0  0  1  0  0  0  0  0999 V2000
   10.2291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    4.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    4.2679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 Cl  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  2  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  7  2  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  9 11  1  6  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 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004637-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.3418    3.4192   -2.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    2.8081   -3.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    2.2714   -4.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.9312   -2.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    2.4311   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    1.4582   -0.2014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.2964   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.5736   -1.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.6758   -2.9766 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.6320   -0.3259   -3.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -2.0945   -1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928   -2.5187   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182   -2.4827   -2.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -2.9815   -0.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -3.4246    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -3.6948   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -4.0923    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -4.4146   -0.5473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -4.2293    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -3.9846    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -3.5923    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -3.3567    2.4773 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    4.0699   -3.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1071    2.6517   -2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    4.0396   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    3.6429   -3.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    1.5463   -4.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    3.0976   -5.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    1.8151   -4.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    3.4820   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920   -1.8682   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -2.9403   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -2.8571    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -3.6125   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -4.5267    2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -4.0791    3.5305 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  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  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 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

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2023-09-23, 2421👍, 0💬