Molecule FYI-1012798

A

Molecule Summary:

ID: FYI-1012798
Names:
InChIKey: KJLXEYSDSRJFRL-VUWPPUDQSA-N
SMILES: C[C@@H](CC(=O)C2=CCC(c1ccc(F)cc1F)C=C2)C(=O)O

Received at FYIcenter.com on: 2024-10-22

Molecule ID: FYI-1012798 Edit

Molecule Structure InChIKey: KJLXEYSDSRJFRL-VUWPPUDQSA-N

Molecule Structure SMILES String: C[C@@H](CC(=O)C2=CCC(c1ccc(F)cc1F)C=C2)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012798
FYIcenter.com

 22 23  0  0  1  0  0  0  0  0999 V2000
    2.4250    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    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
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 F   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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 19  6  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012798-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    2.2083   -1.5849   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -0.5733   -0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5460   -1.2506    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -2.1342    1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018   -1.6749    1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -3.5883    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -4.4525    1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -5.9369    1.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351   -6.4456    1.0694 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2315   -6.9719   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -6.1613   -1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -6.6511   -2.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -7.9541   -2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -8.4155   -4.1538 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -8.7789   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -8.2824   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -9.0866    0.2333 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -5.3886    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525   -4.0806    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.3201   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    0.0881   -1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    1.3966   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -2.2369   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -2.2171   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -1.0756   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9909    0.0460   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -0.4990    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -1.8161   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -4.1059    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -6.4893    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -6.1475    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -7.2715    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -5.1349   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -6.0207   -3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -9.7939   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -5.7212    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -3.3732    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    1.4683   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  1  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

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2024-10-25, 1104👍, 0💬