Molecule FYI-1005910

A

Molecule Summary:

ID: FYI-1005910
Names:
InChIKey: GOOCUYYQCNJXMV-UHFFFAOYSA-N
SMILES: CC2=CC(c1c(O)cc(C(C)(C)CCCCON(=O)=O)cc1O)CCC2

Received at FYIcenter.com on: 2023-11-20

Molecule ID: FYI-1005910 Edit

Molecule Structure InChIKey: GOOCUYYQCNJXMV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC2=CC(c1c(O)cc(C(C)(C)CCCCON(=O)=O)cc1O)CCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005910
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    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
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  2  0  0  0  0
 24 12  1  0  0  0  0
 25 24  2  0  0  0  0
 25  1  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005910-3D
FYIcenter.com

 55 56  0  0  1  0  0  0  0  0999 V2000
    2.5845    0.1623    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    0.0936    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    1.1991    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    1.1862   -0.1306 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.5866    1.4859   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.7220   -2.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.2864   -2.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.9489   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    1.9982   -4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    2.2288   -5.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.1642   -6.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    2.1003   -5.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002    3.6467   -6.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    4.0058   -7.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    5.4011   -7.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    5.7116   -9.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    7.0187   -9.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    7.3896  -11.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392    6.5714  -11.6661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    8.5188  -11.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    2.8186   -3.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    2.5578   -1.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    3.3810   -0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.1055    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4747   -1.2872    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    1.1929    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -0.3875   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728   -0.2753    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    2.1750   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    1.9909    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -0.0705   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    0.2658   -4.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5043    1.2226   -6.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    1.2771   -7.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6051    3.6598   -3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3834    4.1021   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9818   -1.9640   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787   -1.6661    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
$$$$

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2023-11-25, 1110👍, 0💬