Molecule FYI-1002492

A

Molecule Summary:

ID: FYI-1002492
Names:
InChIKey: JWCUSQCZMQIBMR-UHFFFAOYSA-N
SMILES: Cc2cccc(NC(=O)c1ccc(C(F)(F)F)cc1C(=O)O)n2

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

Molecule ID: FYI-1002492 Edit

Molecule Structure InChIKey: JWCUSQCZMQIBMR-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cccc(NC(=O)c1ccc(C(F)(F)F)cc1C(=O)O)n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002492
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  2  0  0  0  0
 20 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002492-3D
FYIcenter.com

 34 35  0     0  0  0  0  0  0999 V2000
    5.1567   -1.0315   -1.4227 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -0.1957    0.5178 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -2.2756    0.3562 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    1.4225    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    3.2197   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    2.5756   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.3907    0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.2344   -0.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    0.0949    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    0.9822   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -0.6339    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.6176   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -1.1565    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.5211    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.4454    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -1.0235   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -0.3132    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    2.2968   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -1.1200   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.7116    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014   -0.1330    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319    0.7964    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344   -2.1335   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    1.2877   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -1.8578    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -2.4999    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119   -1.1614   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    1.4663    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844   -0.0769    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5140    1.5849    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -1.6441   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2785   -2.8460   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -2.6974   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    4.1014   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 401👍, 0💬