Molecule FYI-1002223

A

Molecule Summary:

ID: FYI-1002223
Names:
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
SMILES: O=C(/C=C/C=C/c2ccc1OCOc1c2)N3CCCCC3

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

Molecule ID: FYI-1002223 Edit

Molecule Structure InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N

Molecule Structure SMILES String: O=C(/C=C/C=C/c2ccc1OCOc1c2)N3CCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002223
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.4284    6.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2851    4.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2851    1.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    3.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6843    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6843    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2889    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7540    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191    1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2724    2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    4.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    5.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    5.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    0.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    2.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935    2.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    5.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191    5.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    2.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8457    1.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2889    5.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0521    2.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0521    3.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002223-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
   -3.5473    1.9894    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.7499    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -0.5197   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -0.0685    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537   -1.3815   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.1264   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.9195   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.4831    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.5203    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.7817    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.1963    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.9709    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.6855    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.8136   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    0.0169   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -0.3094    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.4870    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.2568   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.5369   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.1344   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -1.6391    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290   -1.8799   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449   -1.6114   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.6286   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6905    0.4882   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -3.0108   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -1.5243   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    1.5708    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942    0.0675    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -2.0046    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.8779    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -0.8221    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.9985   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.8829    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -0.5543    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.4141   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    2.2891   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392    1.6850   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -2.5607   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.5302    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 2227👍, 0💬