Molecule FYI-1002411

A

Molecule Summary:

ID: FYI-1002411
Names:
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N
SMILES: COc2cc(/C=C/C(=O)OCCc1ccc(O)cc1)ccc2O

Received at FYIcenter.com on: 2023-03-15

Molecule ID: FYI-1002411 Edit

Molecule Structure InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N

Molecule Structure SMILES String: COc2cc(/C=C/C(=O)OCCc1ccc(O)cc1)ccc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002411
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   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
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   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
    4.8497    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    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  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
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002411-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
    1.6563   -1.6759    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    2.5115    0.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    3.3527   -1.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705    1.2887   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -3.3622   -0.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9735   -1.6174    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.2877    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -2.4073    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -0.2085   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341    0.8297    0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    1.0205   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.0587    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.9528   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    2.1541   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.4174   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    1.1741   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220   -1.5664   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627   -1.7421   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    0.5605   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -0.8098   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -2.2791   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -1.3809    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306    2.9222    1.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.4413    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7715   -1.0862   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.7668    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2230    1.0884   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    2.9342    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    0.9349    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -2.6335   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -2.6997   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508   -1.3004   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -0.4529    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241    4.0261   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289    0.6980   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    2.5046    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674    2.6140    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9651    4.0132    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
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 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

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2023-04-13, 1442👍, 0💬