Molecule FYI-1003651

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A

Molecule Summary:

ID: FYI-1003651
Names:
InChIKey: BTRGZBIXPLFVNK-UHFFFAOYSA-N
SMILES: CCOC(=O)Cc1ccc(C)cc1

Received at FYIcenter.com on: 2023-07-15

Molecule ID: FYI-1003651 Edit

Molecule Structure InChIKey: BTRGZBIXPLFVNK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)Cc1ccc(C)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1003651
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   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
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    1.2127    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    5.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003651-3D
FYIcenter.com

 27 27  0     0  0  0  0  0  0999 V2000
    3.0363    0.0180   -0.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -0.0898    1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    0.0093   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.0104   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    0.0072    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.2164   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068   -1.1987   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    1.2153    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395   -1.1998   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.0273    0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218    0.0062    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.0119    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.0446   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -0.8583   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    0.9094   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.1643   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -2.1459   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    2.1622    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -2.1474    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -0.8888    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    0.8713    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    0.0353   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    0.8493    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9368    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282    0.0235    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.8009   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031    0.9558   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
$$$$

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2023-07-29, 435👍, 0💬