Molecule FYI-1006733

A

Molecule Summary:

ID: FYI-1006733
Names:
InChIKey: RWVRWIQQWIVLFR-UHFFFAOYSA-N
SMILES: N#CC(Nc1cccc(C#N)c1)=c3c(=O)c2ccccc2c3=O

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

Molecule ID: FYI-1006733 Edit

Molecule Structure InChIKey: RWVRWIQQWIVLFR-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC(Nc1cccc(C#N)c1)=c3c(=O)c2ccccc2c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006733
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0392    7.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    6.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    6.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    8.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   10.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   10.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   10.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   11.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
 12  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  3  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006733-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
    1.4683    2.3047   -0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -2.2807    0.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    1.0154    0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856   -2.2107    1.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -2.0920   -2.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.7256   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.6234    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0008    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    1.1933   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.1531    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.0295    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    1.4507   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042   -1.2958   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    0.7836   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.5752   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.9446    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.0943   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223    1.9123    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -0.1641   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    1.8425    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -1.2313    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175    0.8042   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028   -1.2274   -1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710    2.4960   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -2.3411    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.9473    0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    1.3192   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672   -1.0684   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -0.8324   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    2.7269    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572    2.5964    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897    0.7634   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  3  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1453👍, 0💬