Molecule FYI-1002216

A

Molecule Summary:

ID: FYI-1002216
Names:
InChIKey: RBYKYIJMHWOABH-ICXNMPFHSA-N
SMILES: C/C(=C\\C[C@]1(O)[C@@H](C)C[C@@H](O)CC1(C)C)CC(=O)O

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

Molecule ID: FYI-1002216 Edit

Molecule Structure InChIKey: RBYKYIJMHWOABH-ICXNMPFHSA-N

Molecule Structure SMILES String: C/C(=C\C[C@]1(O)[C@@H](C)C[C@@H](O)CC1(C)C)CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002216
FYIcenter.com

 19 19  0  0  1  0  0  0  0  0999 V2000
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.9124    0.0000 O   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
    0.0000    0.5124    0.0000 O   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
    2.4249    4.7124    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
    4.8498    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  6  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8 10  1  0  0  0  0
  8  7  1  0  0  0  0
  8  1  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002216-3D
FYIcenter.com

 45 45  0  0  1  0  0  0  0  0999 V2000
    2.8024    1.8912    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    2.1196    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.2472    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -0.1528    2.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -0.3842    3.7539 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8905   -0.0628    4.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254    0.5850    3.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5481    0.9771    4.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.1452    2.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.3531    2.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2251   -1.7158    3.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.2890    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -1.9025    3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -2.2205    5.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -2.8613    3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    3.3931    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    4.7271    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    5.7210    0.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    4.7674    1.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    0.9520    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    2.6931   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    1.8725   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3531    1.5078    3.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -0.4840    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.7878    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.8810    4.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    1.5516    3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    0.1922    5.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    1.2860    5.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.8342    4.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    0.6960    2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    0.4682    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981   -1.5525    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934   -1.0882    4.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -3.3094    2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   -2.3261    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -1.7349    5.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -3.2948    5.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.9403    6.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -2.8462    2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.6158    4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -3.9028    4.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    3.4458    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    3.3428    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    3.9174    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  6  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
$$$$

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2023-02-28, 2872👍, 0💬