Molecule FYI-1005745

A

Molecule Summary:

ID: FYI-1005745
Names:
InChIKey: JJNVDCBKBUSUII-UHFFFAOYSA-N
SMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4

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

Molecule ID: FYI-1005745 Edit

Molecule Structure InChIKey: JJNVDCBKBUSUII-UHFFFAOYSA-N

Molecule Structure SMILES String: CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005745
FYIcenter.com

 40 43  0     1  0  0  0  0  0999 V2000
    2.0000   -1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    0.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    1.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -0.5887    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9853   -1.5284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6168    0.0295    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3580   -0.9364    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0485   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046   -1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4941    0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4259    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1671    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -2.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    0.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563   -0.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -2.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   -2.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217   -0.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702    2.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.5682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662   -2.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035   -2.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952    0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793   -1.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248    0.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6055    1.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005745-3D
FYIcenter.com

 40 43  0     1  0  0  0  0  0999 V2000
    5.0224    0.0047   -0.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    0.3772   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    2.6592    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -1.0029    0.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -0.3558   -1.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9062    0.8154   -0.4068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9206   -1.3614   -0.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1876    0.4757    0.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4155   -1.1202   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.9225    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.3321   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -1.6539    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    1.6116   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.5038    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    0.2238    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    2.6376    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6474   -0.2045   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.5270    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -1.4161   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -1.7386    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5211   -2.1832   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -0.2393   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.8235   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -2.3973   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.8993    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605   -1.3394   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -1.8197   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.6367    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    2.0166    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    0.9469   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -1.3535    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -1.4422    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.7403    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    3.6037    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    2.6339    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074    0.3831   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -0.1924    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -1.7625   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -2.3363    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -3.1267   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 387👍, 0💬