Molecule FYI-1006145

A

Molecule Summary:

ID: FYI-1006145
Names:
InChIKey: DOVNHEDCRACGMX-ODCIPOBUSA-N
SMILES: O=C(N/N=C/c2ccc1COB(O)c1c2)c3ccc(C(F)(F)F)cc3

Received at FYIcenter.com on: 2023-11-28

Molecule ID: FYI-1006145 Edit

Molecule Structure InChIKey: DOVNHEDCRACGMX-ODCIPOBUSA-N

Molecule Structure SMILES String: O=C(N/N=C/c2ccc1COB(O)c1c2)c3ccc(C(F)(F)F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006145
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    2.5326    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 15 17  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006145-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.3513    0.4028    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.2675    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683    1.2633   -0.1827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    2.4076   -0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    3.3302   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    4.5597   -1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    5.5279   -2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    6.7074   -2.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    6.9013   -2.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0222    8.0741   -2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    7.8545   -1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    6.5457   -1.3062 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    5.9074   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    5.9716   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    4.7876   -1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -1.0007    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -2.0368    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -3.2378    1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833   -3.4313    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297   -4.7119    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -5.6270    2.3918 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -5.2731    0.5053 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568   -4.4389    2.4626 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2352   -2.4038    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.2087    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    1.1697   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    3.2046   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    5.3678   -2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    7.4483   -3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    8.1651   -3.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459    8.9975   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    6.5745   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    4.0702   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -1.9245    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -4.0125    2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -2.5286    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.4726   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-08, 263👍, 0💬