Molecule FYI-1007321

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A

Molecule Summary:

ID: FYI-1007321
Names:
InChIKey: QHXYLOVXBSWCHP-UHFFFAOYSA-N
SMILES: CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1

Received at FYIcenter.com on: 2024-02-16

Molecule ID: FYI-1007321 Edit

Molecule Structure InChIKey: QHXYLOVXBSWCHP-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1007321
FYIcenter.com

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    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
    4.8497    0.0000    0.0000 O   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
    8.4871    2.1000    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 13  2  0  0  0  0
 15  4  1  0  0  0  0
 16  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007321-3D
FYIcenter.com

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.7491    1.8825    3.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    0.6704    2.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.5162    2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    0.7867    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    0.8762    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -0.1233    1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -0.0093    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908    1.0882    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203    1.0204    1.2103 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4427   -0.1906    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    2.2185    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399    2.9791   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    2.3452    1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671    2.0846    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742    3.2429    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688    1.9739    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    1.7724    4.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.8077    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    1.9924    3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.2256    3.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.3804    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.4225    3.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.3803    2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    1.6583    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.0850    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -0.9986    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -0.8093    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663    0.8803    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100   -0.1525   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938   -1.1375    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5377   -0.2248    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0957    1.6669    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241    3.2258   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    2.7774    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
$$$$

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