Molecule FYI-1007051

A

Molecule Summary:

ID: FYI-1007051
Names:
InChIKey: XTQKCVAXPOCYKT-ZBINZKHDSA-N
SMILES: CC1(C)CCC[C@]2(C)C3=C(CCC12)C(=O)O[C@H]3O

Received at FYIcenter.com on: 2024-01-26

Molecule ID: FYI-1007051 Edit

Molecule Structure InChIKey: XTQKCVAXPOCYKT-ZBINZKHDSA-N

Molecule Structure SMILES String: CC1(C)CCC[C@]2(C)C3=C(CCC12)C(=O)O[C@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007051
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
    0.5762    3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    6.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    4.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    6.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359    7.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    5.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6256    3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    3.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    7.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    6.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    7.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9219    8.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    8.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    0.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    6.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    6.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    4.6937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937    3.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    4.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5184    5.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    2.7395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500    2.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    3.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    4.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 17  2  1  1  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  6  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  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 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007051-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
    3.4011    0.6290    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    2.3210   -0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -1.5889   -0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.6326   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3604    0.5883    0.4175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7041   -0.5285   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755    1.8854   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -1.9812    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    0.8542   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    0.3621    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    2.0385   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -2.1394   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.7100    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.8505   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -0.7686    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -1.5969   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.3894    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0969   -0.6913   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.6071   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    1.9006   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    2.7658    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -2.8314   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -2.0622    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035    0.9985   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    0.8769   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    2.1739    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    2.9545   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -2.5456   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753   -2.8699    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    1.5011    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    0.9801    2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -0.2121    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    0.0507    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -0.8673    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0057   -1.6911    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696   -1.4385   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -1.5573   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -2.6114   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    1.9218    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    1.8629   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 40  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  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 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
$$$$

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2024-02-11, 1211👍, 0💬