Molecule FYI-1009438

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A

Molecule Summary:

ID: FYI-1009438
Names:
InChIKey: KGKFNDADSPFRCJ-NYYWCZLTSA-N
SMILES: COc2ccc(/C=C/C(=O)c1ccc(Cl)cc1)cc2

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009438 Edit

Molecule Structure InChIKey: KGKFNDADSPFRCJ-NYYWCZLTSA-N

Molecule Structure SMILES String: COc2ccc(/C=C/C(=O)c1ccc(Cl)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009438
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6465    2.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465    6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    7.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4341    8.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4325    0.0000 C   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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009438-3D
FYIcenter.com

 32 33  0     0  0  0  0  0  0999 V2000
   -6.5514   -2.0131   -0.2973 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0139   -0.8741   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515    2.5094    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    0.7413    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    0.4761    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.6230    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    1.5627   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.3070    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -0.3445   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121    1.2899    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -1.1659    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.0197   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.6046    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.8527    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.0487   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615   -1.6253    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    0.2763   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1262   -1.0609   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -2.2762   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -1.2965    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    2.6280   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    2.3815    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -2.2319    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    1.6643   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.4555   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.3204    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0039    2.0875   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -2.6635    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    0.7291   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -2.5256   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -2.5438    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -2.8593   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
$$$$

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2024-05-15, 1724👍, 0💬