Molecule FYI-1005406

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A

Molecule Summary:

ID: FYI-1005406
Names:
InChIKey: IBAQFPQHRJAVAV-UHFFFAOYSA-N
SMILES: OCCN1CC(O)C(O)C(O)C1CO

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005406 Edit

Molecule Structure InChIKey: IBAQFPQHRJAVAV-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCN1CC(O)C(O)C(O)C1CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1005406
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   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
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  1  0  0  0  0
 14  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005406-3D
FYIcenter.com

 31 31  0     1  0  0  0  0  0999 V2000
   -1.4509   -0.3942    2.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    0.8414    0.3043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    2.5265   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -3.0946   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446    0.4394    0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -0.0055    0.3012 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0171   -1.1821    0.2566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4467   -0.7586    0.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9636    0.4070   -0.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9762    1.5735   -0.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4374    1.1021   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.9403   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767   -0.3400    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957    0.8253    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.8766    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -1.5942    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.0707   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.0831    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.8316   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.9902   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778   -2.2719   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -1.3467   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.6483   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.1928    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.1745    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    1.1110    1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    1.1257    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    1.7042   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    2.0950   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -3.6504   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.1988   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 2586👍, 0💬