Molecule FYI-1005943

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A

Molecule Summary:

ID: FYI-1005943
Names:
InChIKey: PMVGCNVKACOHTP-UHFFFAOYSA-N
SMILES: O=C(O)CCC(=O)OCCCCOC(=O)CCC(=O)O

Received at FYIcenter.com on: 2023-11-22

Molecule ID: FYI-1005943 Edit

Molecule Structure InChIKey: PMVGCNVKACOHTP-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCC(=O)OCCCCOC(=O)CCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005943
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  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-1005943-3D
FYIcenter.com

 38 37  0     0  0  0  0  0  0999 V2000
    3.0549    0.0743    0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.0793    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -1.9105    0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276    1.9110    0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0838   -0.2228   -0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0833    0.2240   -0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890    1.6375   -0.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882   -1.6368   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.3520    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -0.3520    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283   -0.6427    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    0.6430    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    0.2239    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4015   -0.2234    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.6882    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1935    0.6885    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.5305   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215    0.5313   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    0.4193   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8928   -0.4185   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.0260   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.9893    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -1.0098   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -1.0056    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.2628   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.2901    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    1.2860    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    1.2652   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.8062    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    0.9162   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800   -0.8083    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.9137   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -1.1364   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8471   -1.1942    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348    1.1395   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8443    1.1927    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8379    0.4043   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8374   -0.4031   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-25, 1203👍, 0💬