Molecule FYI-1003607

A

Molecule Summary:

ID: FYI-1003607
Names:
InChIKey: ZWQHQPKNAATKSU-UHFFFAOYSA-N
SMILES: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ncns3)cc4F

Received at FYIcenter.com on: 2023-07-11

Molecule ID: FYI-1003607 Edit

Molecule Structure InChIKey: ZWQHQPKNAATKSU-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ncns3)cc4F

Download SDF Download SVG Structure in 2D SDF:

FYI-1003607
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5179    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    7.7544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3054    2.1544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7303    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7303    7.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427    7.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1552    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015    4.9620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6709    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3709    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4341    6.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308    6.3544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 19 20  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003607-3D
FYIcenter.com

 43 46  0     0  0  0  0  0  0999 V2000
   -3.9792    4.2995    1.0303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.7766    0.3691 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    2.2458    1.7091 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -1.6931    2.0170 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -0.3650   -3.2231 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -0.3674   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -2.9529    1.2242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974   -1.8297   -0.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.3492    1.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -0.4332    1.3587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -2.5426    0.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    1.1819   -0.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.2812    0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    0.5620   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -0.7267   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -1.3618   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    0.7024   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -0.6959   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -1.3677    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -1.0231   -1.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -0.6901   -1.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -1.0348    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    1.6740    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3529   -1.5720   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    1.9551   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    2.9266    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    3.0672   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -0.8612    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -2.6733   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    0.8868    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    2.5338   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -1.0072   -2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.0546    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.5761    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202   -1.4194   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    2.0872   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -0.5065    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    4.0375   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6588   -0.1838    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -0.3522    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -1.7099    3.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384   -3.5655   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764    2.9997   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 37  1  0  0  0  0
 11 29  2  0  0  0  0
 12 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 29  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 2453👍, 0💬