Molecule FYI-1005620

A

Molecule Summary:

ID: FYI-1005620
Names:
InChIKey: NIKHGUQULKYIGE-XSBFNCLBSA-N
SMILES: C=C3C[C@@]24CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@]1(C)[C@@H]2CC[C@@H]3C4

Received at FYIcenter.com on: 2023-11-08

Molecule ID: FYI-1005620 Edit

Molecule Structure InChIKey: NIKHGUQULKYIGE-XSBFNCLBSA-N

Molecule Structure SMILES String: C=C3C[C@@]24CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@]1(C)[C@@H]2CC[C@@H]3C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005620
FYIcenter.com

 22 25  0  0  1  0  0  0  0  0999 V2000
    6.1283    5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816    4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816    2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    2.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0413    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    6.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109    5.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    3.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  6  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 18 10  1  0  0  0  0
  6 19  1  1  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005620-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    2.2084   -6.5729   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -5.2630   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -4.4475   -1.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -3.1160   -1.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6708   -1.8664   -1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.2484   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -2.4010   -0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5484   -2.0683    0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1380   -1.0243   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -3.3269   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -4.1834   -0.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -3.4194    0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.5821    1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -1.0639    2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -2.1282    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -3.0504    0.9864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8525   -4.3954    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -3.4228    0.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501   -3.1778    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -4.1050    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -4.3217   -1.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8682   -3.0105   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -7.1365   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -7.0810   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.8814   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -4.3381   -3.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -2.1150   -2.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -1.0971   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -0.7790    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.4335   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -3.1386   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332   -1.0061   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -1.2607   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.0136   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -2.6591    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -2.3842    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731   -0.7884    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.6972    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.1892    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.6198    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -2.7325    3.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -4.2548    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -5.0713    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -4.9176    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659   -4.5143    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -3.3918    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -2.1260    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -3.6550    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -5.0751    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -4.6182   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -2.1301   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -2.9552   -2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  6  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  6  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  1  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  1  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  6  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 3503👍, 0💬