Molecule FYI-1006724

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A

Molecule Summary:

ID: FYI-1006724
Names:
InChIKey: GHURNFCYYXSVDE-UHFFFAOYSA-N
SMILES: O=c2ccc(=O)c(c1cccc(C(F)(F)F)c1)c2

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006724 Edit

Molecule Structure InChIKey: GHURNFCYYXSVDE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2ccc(=O)c(c1cccc(C(F)(F)F)c1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006724
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.8248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  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  6  1  0  0  0  0
  8  1  2  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  9  2  0  0  0  0
 15 13  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006724-3D
FYIcenter.com

 25 26  0     0  0  0  0  0  0999 V2000
   -3.3255   -2.0989    0.1590 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.3914   -0.0115 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.9744   -1.6993 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    1.4091   -1.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   -1.6332    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383    0.5573    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.2143    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    0.0539    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -0.2709   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    1.7104    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    1.2070    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.6928   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.5496    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6007    2.0352    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.8318   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285   -0.9416    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.2849   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -0.4730   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -1.1712   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    2.3665    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    1.4768    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.9176    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    2.9331    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.6285   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -0.7638   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 194👍, 0💬