Molecule FYI-1000293

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Molecule Summary:

ID: FYI-1000293
SMILES: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ca+2]

Received at FYIcenter.com on: 2021-03-15

Molecule ID: FYI-1000293 Edit

Molecule Structure SMILES String: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ca+2]

Download SDF Download SVG Structure in 2D SDF:

FYI-1000293
FYIcenter.com

 21 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8996    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1120    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4747    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3747    2.1000    0.0000 Ca  0  2  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  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
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000293-3D
FYIcenter.com

 51 48  0  0  1  0  0  0  0  0999 V2000
    3.4392   -0.5408   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    0.4014   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -0.2384   -1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    0.7061   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    1.0462    0.1159 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5365   -0.1247    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7914   -0.9245    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019    2.3612    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843    3.3386   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2286    2.3868    0.2232 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4163   -3.7018   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -4.6518   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -4.2530    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -4.5845    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371   -3.6886    2.4453 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0005   -2.1865    2.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -1.8282    3.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -4.0685    3.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -3.4444    4.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -4.9491    4.4779 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2573    3.6305   -0.4970 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0193   -1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -1.1602   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -1.1860   -2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    0.7102   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.2992   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -0.4731   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   -1.1863   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.6185   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382    0.2864   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452    1.3643    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807   -0.8143    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804    0.2412    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9331   -1.1282   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7217   -1.8913    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6735   -0.4081    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -4.2280   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128   -3.2183   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -2.9145   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -5.6581   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -4.7154   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -4.8286    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -3.2010    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -5.6260    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877   -4.5596    2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -3.8411    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.8403    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -1.6089    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.3809    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -0.7635    3.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369   -2.0307    4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  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 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
$$$$

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2022-05-31, 2688👍, 0💬