Molecule FYI-1007187

A

Molecule Summary:

ID: FYI-1007187
Names:
InChIKey: FOMJZJOHOTVPTE-SOFGYWHQSA-O
SMILES: CC(=O)[OH+]c2cc(/C=C/c1ccc(O)c(O)c1)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007187 Edit

Molecule Structure InChIKey: FOMJZJOHOTVPTE-SOFGYWHQSA-O

Molecule Structure SMILES String: CC(=O)[OH+]c2cc(/C=C/c1ccc(O)c(O)c1)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007187
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    3.6373    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.7000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007187-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.0228   -1.7432    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -1.9851    1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636   -3.0388    1.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331   -0.8939    0.9054 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.6154   -0.8885    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -2.0666    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -2.0430    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -3.2899    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918   -3.3966    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4970   -4.6773    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   -4.6847   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4690   -5.8818   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078   -7.0728   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5379   -8.2756   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -7.0706    0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1174   -8.2416    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9633   -5.8884    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -0.9069    0.7834 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    0.2418    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    1.3777    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9484    2.6270    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    2.7474    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    1.6177    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    0.3317    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -2.6975    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -1.3444    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -1.0578    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -0.0372    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   -3.0154    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -4.1770    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176   -2.5180    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096   -3.7555   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415   -5.8595   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3906   -8.1222   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7808   -8.9238    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0095   -5.9319    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6055    1.2903    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    3.4980    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    3.7253    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.7928    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

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2024-02-18, 1232👍, 0💬