Molecule FYI-1006682

A

Molecule Summary:

ID: FYI-1006682
Names:
InChIKey: VSBRZDVIDWVOEU-UHFFFAOYSA-N
SMILES: C=CC(C)(C)c3cc(O)c(O)c4c(=O)c2cc1ccoc1c(O)c2oc34

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006682 Edit

Molecule Structure InChIKey: VSBRZDVIDWVOEU-UHFFFAOYSA-N

Molecule Structure SMILES String: C=CC(C)(C)c3cc(O)c(O)c4c(=O)c2cc1ccoc1c(O)c2oc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006682
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    9.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    8.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24 12  1  0  0  0  0
 25 24  1  0  0  0  0
 25  9  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006682-3D
FYIcenter.com

 42 45  0     0  0  0  0  0  0999 V2000
    0.0929    0.7993    0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894    1.1661    0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.5038   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -2.1965   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -3.2683   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.4291    0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    2.1368    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.6470    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.0020    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -1.3931   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    2.7222    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.6356    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -0.0962    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -1.1805   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464    0.2020    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    2.7938   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524   -2.0541   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -2.1422   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -1.4884   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.0765    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -1.7431   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -0.8770   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048    0.4929    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -1.0341   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    3.6454   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.2327    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    2.4438   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    2.3882    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    3.8194    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    2.4289    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    2.1565    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    3.7189    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.3649    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    2.5150   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -2.8166   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -1.9574   -0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383    4.0217   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    3.9894   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838    0.6185    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -3.8402   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -1.5801   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576    2.8390    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  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
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 25  2  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 1883👍, 0💬