Molecule FYI-1004481

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A

Molecule Summary:

ID: FYI-1004481
Names:
InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-M
SMILES: C=CCc1ccc([O-])c(OC)c1

Received at FYIcenter.com on: 2023-09-07

Molecule ID: FYI-1004481 Edit

Molecule Structure InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-M

Molecule Structure SMILES String: C=CCc1ccc([O-])c(OC)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004481
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004481-3D
FYIcenter.com

 23 23  0     0  0  0  0  0  0999 V2000
   -2.3124   -1.2659   -0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.4793   -0.4321 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9687   -0.0398    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.5891    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -0.9003    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.3350    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.3862   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    1.8491    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.9886   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.6816   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -1.7950    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.0061   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.5917    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.0178    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -1.9727    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    2.0161    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    2.9262    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.3644   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -2.4559    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -2.3803    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6257   -0.9966    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -0.1128   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    0.6952    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
$$$$

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2023-09-10, 2096👍, 0💬