Molecule FYI-1013212

A

Molecule Summary:

ID: FYI-1013212
Names:
InChIKey: XVWMTQBVIUIKKE-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(=CCC(=O)O)cc(C(C)(C)C)c1=O

Received at FYIcenter.com on: 2024-11-25

Molecule ID: FYI-1013212 Edit

Molecule Structure InChIKey: XVWMTQBVIUIKKE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(=CCC(=O)O)cc(C(C)(C)C)c1=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013212
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.7871    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    0.0000    0.0000 C   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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
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 11 10  1  0  0  0  0
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 13 12  2  0  0  0  0
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  7 15  1  0  0  0  0
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 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013212-3D
FYIcenter.com

 44 44  0     0  0  0  0  0  0999 V2000
    2.5199    1.2223    0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.4236    0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860   -1.3242    1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.5770    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    2.7256   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.9295   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    1.2342   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098    0.5645    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -3.1020   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.0509   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -1.2510    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    3.3484   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    3.2276   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    3.1522    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.6215   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.4888   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.9571   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -1.6764   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -1.0784   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -0.9720    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -3.5457    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -3.3968   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3381   -1.8519    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1243    3.1965   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    4.4350   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9956    2.8525    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    4.3221   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655    2.6211    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    2.9931    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    4.2245    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281   -2.7006   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    0.9453   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -2.7607   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2826   -0.1159   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7345   -0.3443    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
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 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
$$$$

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2024-12-18, 765👍, 0💬