Molecule FYI-1004044

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A

Molecule Summary:

ID: FYI-1004044
Names:
InChIKey: LSWRBVSEWBWTDR-UHFFFAOYSA-N
SMILES: O=C(OCCO)c1ccccc1

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004044 Edit

Molecule Structure InChIKey: LSWRBVSEWBWTDR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(OCCO)c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1004044
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   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 O   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
    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004044-3D
FYIcenter.com

 22 22  0     0  0  0  0  0  0999 V2000
    1.4506    0.0707   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.4614    0.6942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    2.1924    0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    0.3221   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    0.5920   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238    1.0808    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.0612   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.9734   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -0.5527   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    0.4564    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -1.6857   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -0.9268   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    1.3094   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763    1.0946    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9778    2.1597    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.6919   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -0.1957   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.1056   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1739    1.0469    0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -2.7627   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -1.4131    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.9773    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$

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2023-09-05, 2589👍, 0💬