Molecule FYI-1002316

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A

Molecule Summary:

ID: FYI-1002316
Names:
InChIKey: XFPMHRMLIAVJRI-UHFFFAOYSA-M
SMILES: O=C([O-])c1ccc(C(O)OCCO)cc1

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002316 Edit

Molecule Structure InChIKey: XFPMHRMLIAVJRI-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C([O-])c1ccc(C(O)OCCO)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002316
FYIcenter.com

 15 15  0  0  0  0  0  0  0  0999 V2000
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    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
    7.2747    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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  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  7  1  0  0  0  0
 15 14  2  0  0  0  0
 15  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002316-3D
FYIcenter.com

 26 26  0  0  1  0  0  0  0  0999 V2000
    2.6768    1.0570   -0.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    0.0158   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1651   -0.6034   -0.4594 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0692   -0.5414    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -1.7031    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -2.2129    2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6019   -1.5627    3.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -2.0726    4.3179 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6824   -2.4738    3.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -1.0680    5.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.7411    5.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.2397    7.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.3903    6.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -0.4002    2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    0.0975    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -2.2024    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -3.1088    3.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -2.9581    4.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807   -2.0185    3.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -1.6449    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -0.2632    5.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.2172    7.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    0.5642    7.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8483    1.0413    5.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.1433    2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.0055    0.8646 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
$$$$

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2023-03-17, 1689👍, 0💬