Molecule FYI-1010927

A

Molecule Summary:

ID: FYI-1010927
Names:
InChIKey: FFJGHAJGNCTETN-PESDSKBTSA-N
SMILES: CC1=CC(=O)CC(C)(C)[C@@]12CCC(C)(O)C(Cl)C2

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010927 Edit

Molecule Structure InChIKey: FFJGHAJGNCTETN-PESDSKBTSA-N

Molecule Structure SMILES String: CC1=CC(=O)CC(C)(C)[C@@]12CCC(C)(O)C(Cl)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1010927
FYIcenter.com

 18 19  0  0  1  0  0  0  0  0999 V2000
    4.8497    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010927-3D
FYIcenter.com

 41 42  0     1  0  0  0  0  0999 V2000
   -3.4917   -0.7386   -1.8121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.0070    1.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.9351    0.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -0.1408   -0.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4240   -1.2836   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.6286   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.1389    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    0.2799    0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2446    0.1225   -0.8360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5490    0.9342    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    1.1655   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -0.7975    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.6211    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -1.6530   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    1.4590   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    0.5573    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    1.1151    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    2.1629   -1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -1.6799   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.6060   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.6692    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -0.8033    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    1.1079   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    0.9907    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857    1.9655    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689   -1.5067    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -0.7388    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -3.0799    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -3.3546    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -2.5088    1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -2.1529   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -0.7835   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541   -2.3469   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    2.3779   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.6114    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    1.2608    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    2.1007    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    1.7000   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    3.0006   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    2.6036   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -0.8787    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1446👍, 0💬