Molecule FYI-1012257

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A

Molecule Summary:

ID: FYI-1012257
Names:
InChIKey: AWUDVSMTWOSBJR-UHFFFAOYSA-N
SMILES: CCc1cc(CCC(=O)O)cc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2024-08-19

Molecule ID: FYI-1012257 Edit

Molecule Structure InChIKey: AWUDVSMTWOSBJR-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc1cc(CCC(=O)O)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012257
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0623    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012257-3D
FYIcenter.com

 40 40  0     0  0  0  0  0  0999 V2000
    3.2518    0.8603    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -0.3177    1.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.5792   -0.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.8642    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -0.6682   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -2.0029   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.7191    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -3.1752    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.6347   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -0.8985   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.1742   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    1.7074   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.4770   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.0727   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    3.1091   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866   -0.0680    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    3.7603    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -0.3572    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -1.1641   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -2.9128   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -2.0587   -1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -2.6336    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -0.9019    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -1.5505    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -4.0332    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -3.2147    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -3.3606   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -1.8828   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    2.3124   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728   -1.0303   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    0.6799   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    3.7089   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    3.1670   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.8313    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    0.9115    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.7876    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    4.7895    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    3.2169    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.7725    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579   -0.4947    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 39  1  0  0  0  0
  2 18  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
$$$$

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2024-09-12, 652👍, 0💬