Molecule FYI-1001116

Home > Molecule

A

Molecule Summary:

ID: FYI-1001116
SMILES: CC(CO)C2=C(O)C(=O)c1c3CCCC(C)(C)c3ccc1C2=O

Received at FYIcenter.com on: 2022-01-12

Molecule ID: FYI-1001116 Edit

Molecule Structure SMILES String: CC(CO)C2=C(O)C(=O)c1c3CCCC(C)(C)c3ccc1C2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001116
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.5124    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  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 22  5  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001116-3D
FYIcenter.com

 45 47  0  0  1  0  0  0  0  0999 V2000
    1.4603    1.1566    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.2015   -0.1224 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5573    0.9563   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513    0.0424   -1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650   -0.9331    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.2279    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -2.6738   -0.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -3.2887    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -4.4233    1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -2.9236    2.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -3.8859    3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -5.3450    3.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -6.3260    4.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -5.7644    6.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -4.4501    6.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -4.7403    6.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -3.8849    7.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130   -3.4626    5.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -2.1080    5.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -1.1843    4.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639   -1.5867    3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.5576    2.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.5885    2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.8520   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    1.7543    1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    0.5990    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -0.2266   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    1.5171   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    1.6777   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.3255   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -2.0648   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -5.6892    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402   -5.4190    3.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -6.5493    4.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895   -7.2773    4.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -6.5133    6.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -5.5909    6.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -5.5109    6.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -3.8428    6.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5793   -5.0805    5.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.6464    8.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716   -3.5543    7.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475   -3.0339    7.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.7506    6.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757   -0.1427    4.3943 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
  2  5  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  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 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-13, 2409👍, 0💬