Molecule FYI-1005773

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A

Molecule Summary:

ID: FYI-1005773
Names:
InChIKey: MRBKEAMVRSLQPH-UHFFFAOYSA-N
SMILES: COc1ccc(O)c(C(C)(C)C)c1

Received at FYIcenter.com on: 2023-11-13

Molecule ID: FYI-1005773 Edit

Molecule Structure InChIKey: MRBKEAMVRSLQPH-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(O)c(C(C)(C)C)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1005773
FYIcenter.com

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005773-3D
FYIcenter.com

 29 29  0     0  0  0  0  0  0999 V2000
   -1.5445    2.1465    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -1.1577   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -0.6757   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -0.0482    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -2.2151   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -0.2203   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -0.2899    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621    1.3190    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.8989   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.3457    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.8721    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.0397    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -0.5256    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.6671   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658   -2.5972   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.6072    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    0.8358   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -0.3969   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -0.7858   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -0.8301    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.5377    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    0.7761    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -1.9797   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.9500    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    1.5354    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    3.0696    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058    0.0674   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -1.3204   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051    0.0605    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
$$$$

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2023-11-18, 2770👍, 0💬