Molecule FYI-1001656

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Molecule Summary:

ID: FYI-1001656
SMILES: C1=CC(=CC=C1C(=O)[O-])C(=O)OCCO

Received at FYIcenter.com on: 2022-10-24

Molecule ID: FYI-1001656 Edit

Molecule Structure SMILES String: C1=CC(=CC=C1C(=O)[O-])C(=O)OCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1001656
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001656-3D
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.3646   -0.2497   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733   -1.3262    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.0944    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    0.2220    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894    1.2926   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942    1.0727   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    2.2413   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    3.4063   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.9653   -0.2044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8222   -2.2661   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.4234   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -1.8564   -0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -2.7955   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -3.8888    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -3.3237    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.4319   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -2.3393    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    0.4396    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643    2.3148   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -3.2210   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -2.2078   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851   -4.4683    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582   -4.5738   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -2.6928    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-09, 1736👍, 0💬