Molecule FYI-1006109

A

Molecule Summary:

ID: FYI-1006109
Names:
InChIKey: OJROOVIOZKJVSA-LLVKDONJSA-N
SMILES: COc3cc(C[C@@H]2CC(=O)c1c(O)cc(O)cc1O2)ccc3O

Received at FYIcenter.com on: 2023-11-27

Molecule ID: FYI-1006109 Edit

Molecule Structure InChIKey: OJROOVIOZKJVSA-LLVKDONJSA-N

Molecule Structure SMILES String: COc3cc(C[C@@H]2CC(=O)c1c(O)cc(O)cc1O2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006109
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   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  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22  2  1  0  0  0  0
 23  9  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006109-3D
FYIcenter.com

 39 41  0  0  1  0  0  0  0  0999 V2000
    4.0793   -0.3727   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -0.8158   -0.6807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    0.0503   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    1.4498   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    2.2023   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    3.7025   -0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    4.5596    0.0090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1313    4.2813    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    4.8249    2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    4.5278    3.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    5.7643    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    6.0300    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    5.4913    2.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    6.8283    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    7.4032   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    8.1625   -1.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    7.1892   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429    6.3173    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    5.9682   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.5361   -1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.1620   -1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -0.5725   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.9286   -1.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -1.1845   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    0.5063   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -0.2012   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.9451   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    3.8845   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    4.1229   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    4.3976   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    4.7935    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    3.2117    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540    5.0375    3.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    6.9782    0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    8.1058   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    7.6300   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    2.0972   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -0.3107   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -2.1862   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7  6  1  0  0  0  0
  7 30  1  6  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 1048👍, 0💬