Molecule FYI-1002050

A

Molecule Summary:

ID: FYI-1002050
Names: MOTRIN; ADVIL; IBUPROFEN;
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

Received at FYIcenter.com on: 2023-01-24

Molecule ID: FYI-1002050 Edit

Molecule Names: IBUPROFEN; ADVIL; MOTRIN;

Molecule Structure InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002050
FYIcenter.com

 33 33  0     1  0  0  0  0  0999 V2000
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002050-3D
FYIcenter.com

 33 33  0     1  0  0  0  0  0999 V2000
   -4.4457   -1.0032    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4005   -1.9114    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -0.4411    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.8194   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.7393   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.5935    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.5152    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6076   -0.7760    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -1.6299   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    0.2281   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897    1.1791    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    0.1549   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    1.1057    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    1.3495   -0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.9233    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -0.2527   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    1.0242   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    1.6907    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.8896    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -1.1167    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    0.0879    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -1.5849    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -2.4814   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.9688   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -1.3895   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -0.1099   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.5855    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -0.2449   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    1.4534    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    2.3792   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.9294   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357    1.3895   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -1.9305    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-24, 4568👍, 0💬