Molecule FYI-1001147

Home > Molecule

A

Molecule Summary:

ID: FYI-1001147
SMILES: CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O

Received at FYIcenter.com on: 2022-02-04

Molecule ID: FYI-1001147 Edit

Molecule Structure SMILES String: CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001147
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  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  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 23 22  2  0  0  0  0
 23 13  1  0  0  0  0
 24  9  1  0  0  0  0
 25 24  2  0  0  0  0
 25  6  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001147-3D
FYIcenter.com

 52 53  0  0  1  0  0  0  0  0999 V2000
    2.5432    2.5223    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965    1.9407   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.7960   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.2097   -1.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0129   -0.4315   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -1.5431   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -2.8731   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -3.8997    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -3.6077    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -4.5101    2.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -5.8582    2.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -6.5430    3.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -7.9560    3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023   -8.2155    3.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -9.5146    3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900  -10.5687    3.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457  -11.8759    3.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002  -12.3423    2.8522 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797  -14.0459    2.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2859  -11.7300    1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497  -12.2814    4.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155  -10.3169    3.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -9.0182    3.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -2.2907    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   -1.2672    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.8316   -2.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -0.9506   -1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -1.4801   -3.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    3.3017    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.7473    1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6688    2.9595    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.6534    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    2.6887   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    0.9945   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546    0.3271   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -0.8224   -2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -3.1168   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3005   -4.9096   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -5.8983    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -6.3583    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -6.5208    4.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -5.9671    4.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -7.4035    3.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586   -9.6606    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091  -14.1022    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239  -14.4931    3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396  -14.5531    2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089  -11.1312    3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -8.8411    3.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -2.0620    3.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -0.2551    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5602   -0.3523   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 34  1  6  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-13, 169👍, 0💬