Molecule FYI-1012256

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A

Molecule Summary:

ID: FYI-1012256
Names:
InChIKey: FQCQJBVYSORVEW-UHFFFAOYSA-N
SMILES: COC(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1

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

Molecule ID: FYI-1012256 Edit

Molecule Structure InChIKey: FQCQJBVYSORVEW-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CCc1cc(C)c(O)c(C(C)(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1012256
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
    0.0000    3.5000    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
 17 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012256-3D
FYIcenter.com

 40 40  0     0  0  0  0  0  0999 V2000
    3.6383    1.1455    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.3750    1.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032   -0.2600   -1.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.5369    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -0.3726   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.8774   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.6408    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.5099   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -0.5962   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    0.9266    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077    0.4820   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    2.0022    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    0.2398   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    1.7787   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.0221    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    3.4003    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -0.2164   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2072   -0.6119    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -3.7241   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -3.0727    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -2.9190   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.6356    2.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -2.5759    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -0.8291    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490   -2.4269   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -1.4211   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259   -0.6708   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -1.5765   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.6259   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    1.0889   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    2.6122   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -0.8482    0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    0.9032    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    3.6729   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    4.1247    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    3.5129    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    2.0893    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6656    0.2365    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759   -0.7197    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3582   -1.5368    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  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 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 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 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
$$$$

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2024-09-12, 1317👍, 0💬