Molecule FYI-1007313

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A

Molecule Summary:

ID: FYI-1007313
Names:
InChIKey: WSTFVUZILDLOEG-UHFFFAOYSA-N
SMILES: COc1cc(CC(C)C)ccc1C(C)C(=O)O

Received at FYIcenter.com on: 2024-02-15

Molecule ID: FYI-1007313 Edit

Molecule Structure InChIKey: WSTFVUZILDLOEG-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(CC(C)C)ccc1C(C)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007313
FYIcenter.com

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
    2.4248    0.7000    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
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007313-3D
FYIcenter.com

 37 37  0  0  1  0  0  0  0  0999 V2000
    1.0197   -0.1973   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.0335    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -1.1637    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -2.4218   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481   -3.5216    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -4.8507   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -4.7678   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -4.3094   -2.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -6.1208   -2.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824   -3.3656    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -2.1262    1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -1.0059    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618    0.3334    1.8620 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8246    0.3788    3.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9474    0.6661    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    0.9380    2.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.6749    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    0.7950   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.7785    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403   -0.6497   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -2.5714   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -5.2196   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016   -5.5901   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -4.0461   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -5.0303   -2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -3.3372   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559   -4.2024   -3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -6.8868   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -6.0469   -3.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -6.4598   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -4.2054    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -2.0484    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    1.1536    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.4176    3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.2623    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.3344    3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9467    0.4193   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
$$$$

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2024-03-07, 186👍, 0💬