Molecule FYI-1002226

A

Molecule Summary:

ID: FYI-1002226
Names:
InChIKey: RJNJNLPEYZFHEL-HKWRFOASSA-N
SMILES: CC5=C(C(N)=O)C(c1ccccc1)=C(C=c3c(=O)[nH]c4ccc(F)c(c2ccccc2)c34)C5

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002226 Edit

Molecule Structure InChIKey: RJNJNLPEYZFHEL-HKWRFOASSA-N

Molecule Structure SMILES String: CC5=C(C(N)=O)C(c1ccccc1)=C(C=c3c(=O)[nH]c4ccc(F)c(c2ccccc2)c34)C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002226
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8402    5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    6.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121    5.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895    7.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990    2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014    6.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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    6.3000    0.0000 C   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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243    7.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    9.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    9.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    8.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    6.7929    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  1 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 22 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002226-3D
FYIcenter.com

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.9261    0.0511   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    0.1007   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    1.1278   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.5529   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    3.4890   -0.5278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    2.8990    0.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    0.5913   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085    1.3625   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326    1.6898   -1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    2.3974   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3178    2.7976   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884    2.5009    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.7855    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.7662    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.6853    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863   -2.9778   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -3.9645    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -3.7934    0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -5.1388    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -4.9815   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180   -5.9532    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677   -5.6249   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2376   -4.4515   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -4.2541   -1.6632 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851   -3.5247   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2944   -2.6414   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9786   -3.1188   -3.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1354   -2.3682   -4.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167   -1.0835   -4.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -0.5850   -3.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -1.3401   -2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -3.7252   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -1.1959   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.0314   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.4309    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.5420   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    3.2917   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    4.4529   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    1.3854   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325    2.6326   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2543    3.3490   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1344    2.8228    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    1.5563    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -1.2213    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -5.9609    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6319   -6.8928    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069   -6.3086   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889   -4.1401   -3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6737   -2.7772   -5.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357   -0.4854   -5.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    0.4118   -3.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -0.8994   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -1.7171    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.7995   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  3  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  2  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 3447👍, 0💬