Molecule FYI-1010441

A

Molecule Summary:

ID: FYI-1010441
Names:
InChIKey: VSOIXBXUFYSVRL-QHSBEEBCSA-N
SMILES: CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H]3C[C@@]12OC3(C)C

Received at FYIcenter.com on: 2024-06-05

Molecule ID: FYI-1010441 Edit

Molecule Structure InChIKey: VSOIXBXUFYSVRL-QHSBEEBCSA-N

Molecule Structure SMILES String: CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H]3C[C@@]12OC3(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1010441
FYIcenter.com

 18 20  0  0  1  0  0  0  0  0999 V2000
    4.6434    6.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    5.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    6.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    4.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    2.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    3.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    4.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6076    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093    3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.9561    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  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  6  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
  8 15  1  1  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
  7 18  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010441-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    0.4668   -1.0202   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    2.3550    1.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    0.3881   -1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -0.3789    0.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5489    1.0891   -0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1551    0.0308    0.4626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9978   -0.3163    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.9846   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    1.8484   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204    1.5086    0.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6655    1.0239   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3522   -1.2215    0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    1.9122    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -0.6387   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -2.4022   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    0.1858   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -0.9452    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -2.4345    1.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -0.1186    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -1.2780    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    0.3956    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    2.9310   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368    1.6071   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    1.7617   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.5847   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    2.0325   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    2.1540    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.3929    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    2.8700    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -0.5339   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.2757   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -1.4235   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -2.4261   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -3.1126   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -2.7950    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.5554    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -3.1011    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -3.0169    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -2.1426    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.2759    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 27  1  0  0  0  0
 13 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
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-30, 1271👍, 0💬