Molecule FYI-1011371

A

Molecule Summary:

ID: FYI-1011371
Names:
InChIKey: KBZZJHPTCGVLDQ-HNQUOIGGSA-M
SMILES: O=c2oc(/C=C/c1ccc(O)c(O)c1)cc(O)c2[O-]

Received at FYIcenter.com on: 2024-08-06

Molecule ID: FYI-1011371 Edit

Molecule Structure InChIKey: KBZZJHPTCGVLDQ-HNQUOIGGSA-M

Molecule Structure SMILES String: O=c2oc(/C=C/c1ccc(O)c(O)c1)cc(O)c2[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1011371
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.5000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    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
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    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  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011371-3D
FYIcenter.com

 28 29  0     0  0  0  0  0  0999 V2000
   -2.0495   -0.8729   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -1.8802    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    0.6513   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    2.0780    0.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221   -0.7248   -0.0315 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6087   -2.4849   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    0.0107   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.2124   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154    0.4809    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -1.0484    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.7475    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.2808   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -0.8377    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    1.4148    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    0.4323   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.4916   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    1.0202    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.2563    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -1.2906   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.2543   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493   -2.0404    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    1.7871    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    2.1299   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120    2.4638    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.4849   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -2.6800    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.5874   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    1.7200    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1311👍, 0💬