Molecule FYI-1002916

A

Molecule Summary:

ID: FYI-1002916
Names:
InChIKey: CMLAYKNJVPMXPJ-UHFFFAOYSA-N
SMILES: CCS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3ccccc3

Received at FYIcenter.com on: 2023-04-26

Molecule ID: FYI-1002916 Edit

Molecule Structure InChIKey: CMLAYKNJVPMXPJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCS(=O)(=Nc2c(C(F)(F)F)c(=O)c1ccccc1c2=O)c3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002916
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002916-3D
FYIcenter.com

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.8433    0.6324   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    0.3485    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358   -1.3083    1.0398 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.6648   -1.3359    2.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.4048    0.0761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -2.9769    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -4.1942   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -5.1354   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -6.3577   -1.1974 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -4.6783   -1.5203 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -5.4130    0.5003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -4.7036   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -5.5277   -1.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -4.1643   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -4.8271   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -4.3514    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -3.2104    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -2.5309    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -3.0040    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -2.2590    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.1076    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -1.3861    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -1.0198    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9307   -1.1621    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -1.6661    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -2.0198   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -1.8837   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    1.7157   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    0.1815   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    0.2757   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    0.5790    0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.0183    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -5.7142   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -4.8681   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7016   -2.8537    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -1.6300    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -0.6438    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -0.8984    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6059   -1.7994    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   -2.4214   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414   -2.1862   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 584👍, 0💬