Molecule FYI-1005607

A

Molecule Summary:

ID: FYI-1005607
Names:
InChIKey: WPMYUUITDBHVQZ-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005607 Edit

Molecule Structure InChIKey: WPMYUUITDBHVQZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005607
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    7.7871    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005607-3D
FYIcenter.com

 46 46  0     0  0  0  0  0  0999 V2000
   -3.0998    0.0439    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.0814    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    0.0081   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    2.5381    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242   -2.4841    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.1865   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.1902   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    0.0266    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.0089   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3119    1.2078   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.2079   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    3.6880   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    2.6431    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    2.7560   -0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -3.6050    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -2.9666   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -2.4568    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.0279   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.0432    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7859   -0.0261    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    2.0961   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -2.1296   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    3.7043   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    3.6864    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    4.6553   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    2.4221    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    3.6605    1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.9781    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    3.7699   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    2.6238   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    2.0678   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -3.2934    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -3.9141   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -4.5161    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -2.2389   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -3.9247   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -3.0991   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642   -2.0392    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -1.9281    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -3.4770    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -0.8987   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.8399   -1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    0.8353    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052   -0.9453    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.3025   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5304   -0.0825    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 45  1  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  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
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 1552👍, 0💬