Molecule FYI-1000292

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A

Molecule Summary:

ID: FYI-1000292
SMILES: CCCCC(CC)C(=O)O[Ca]OC(=O)C(CC)CCCC

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

Molecule ID: FYI-1000292 Edit

Molecule Structure SMILES String: CCCCC(CC)C(=O)O[Ca]OC(=O)C(CC)CCCC

Download SDF Download SVG Structure in 2D SDF:

FYI-1000292
FYIcenter.com

 21 20  0  0  0  0  0  0  0  0999 V2000
   16.9742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000292-3D
FYIcenter.com

 51 50  0  0  1  0  0  0  0  0999 V2000
    0.9779    0.2126    4.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.3024    4.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    0.9594    3.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.0793    3.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244    1.6908    2.3912 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5807    3.1068    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    4.1979    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.6745    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2554    1.0380    1.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    2.3427    3.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    2.3427    3.3732 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   12.1587    2.3427    3.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8272    2.2315    2.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2061    2.1429    1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3392    2.2749    2.2068 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9394    1.0106    1.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5526   -0.2680    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8412    3.5419    1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3408    4.8676    2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8140    5.0781    3.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3303    6.4154    4.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.2501    5.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -0.4097    4.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.2262    4.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -0.7199    5.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.9088    5.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    1.9676    3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    0.3521    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.0565    3.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    1.6802    4.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955    1.0301    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    3.0602    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    3.4203    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    3.9325    4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    5.1468    2.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    4.3840    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022    2.3100    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0489    1.0912    1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6149    0.9290    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8844   -0.2107    3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0443   -1.1396    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539   -0.4242    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5078    3.5048    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9526    3.5539    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2302    4.9066    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7314    5.6998    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9246    5.0525    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4127    4.2821    4.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7302    7.2547    3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6832    6.5326    5.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2198    6.4542    4.0809 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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
$$$$

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2022-05-31, 1481👍, 0💬