Molecule FYI-1004693

A

Molecule Summary:

ID: FYI-1004693
Names:
InChIKey: BCCKJHLXBJAPON-FNORWQNLSA-N
SMILES: CC(C)/C=C/CCCCC(=O)OC1C=C2C=C1C(Br)O2

Received at FYIcenter.com on: 2023-09-22

Molecule ID: FYI-1004693 Edit

Molecule Structure InChIKey: BCCKJHLXBJAPON-FNORWQNLSA-N

Molecule Structure SMILES String: CC(C)/C=C/CCCCC(=O)OC1C=C2C=C1C(Br)O2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004693
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
   15.7496    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5792    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5792    3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4089    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2386    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872    0.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168    2.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053    0.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    0.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8965    0.0000 Br  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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  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 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 19 14  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004693-3D
FYIcenter.com

 41 42  0  0  1  0  0  0  0  0999 V2000
   18.5309    5.2839  -13.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0081    5.3611  -11.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3219    6.1338  -11.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9632    6.0270  -10.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3876    5.4473   -9.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3676    6.1298   -8.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0306    5.3941   -8.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    6.1072   -7.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678    5.3640   -7.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5883    6.0665   -7.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126    7.1382   -6.6006 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4789    5.3094   -7.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1518    5.6299   -6.8168 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7858    5.3762   -5.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8847    6.3690   -5.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2850    6.7080   -6.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    7.0138   -7.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805    8.0752   -6.0032 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2227    9.8275   -6.4306 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4637    7.5869   -4.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2780    4.7858  -13.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3508    6.2799  -13.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5980    4.7137  -13.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1874    4.3369  -11.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2072    7.1694  -11.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0975    5.6609  -12.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6792    6.1596  -10.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6806    7.0433  -10.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6734    4.4393   -9.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236    7.1687   -9.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7471    6.1639   -7.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1612    4.3614   -8.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6634    5.3369   -9.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8559    7.1335   -8.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3652    6.1815   -6.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8019    4.3572   -7.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3121    5.2794   -8.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5751    4.9126   -7.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668    5.1363   -4.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    7.4055   -6.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0447    8.2423   -5.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  3  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  3  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-25, 1212👍, 0💬