Molecule FYI-1004313

A

Molecule Summary:

ID: FYI-1004313
Names:
InChIKey: ITPNLPJRQLRVSC-HNQUOIGGSA-N
SMILES: O=c2cc(/C=C/c1ccc(O)c(O)c1)oc3cc(O)cc(O)c23

Received at FYIcenter.com on: 2023-08-29

Molecule ID: FYI-1004313 Edit

Molecule Structure InChIKey: ITPNLPJRQLRVSC-HNQUOIGGSA-N

Molecule Structure SMILES String: O=c2cc(/C=C/c1ccc(O)c(O)c1)oc3cc(O)cc(O)c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004313
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    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
    2.4248    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
    2.4248    1.4000    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
    6.0621    2.1000    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
    4.8497    4.2000    0.0000 O   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
    7.2745    4.2000    0.0000 C   0  0  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
    8.4869    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
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    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
   13.3368    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 15 17  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004313-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    1.0656   -0.3252    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562    1.2235   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -3.4087    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5824    2.8674   -0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -2.1767   -0.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387    0.1760    0.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454    0.5101   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.5314    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    0.9747   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    1.8924   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    0.2418   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675   -1.8505    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.0594   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -2.1224    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -1.0787    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    1.0677   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    0.0395    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -0.0045    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -1.0999   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    1.2195    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -1.0580   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    1.2615    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    0.1225    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -2.6652    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    3.0672   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228   -1.2990    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417    2.0715   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -1.0084    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -2.0208   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    2.1228    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    2.1825    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5432    0.8252   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -3.4136    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032   -2.8954   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5819   -0.6985   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  2  0  0  0  0
  5 21  1  0  0  0  0
  5 34  1  0  0  0  0
  6 23  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
$$$$

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2023-09-07, 1647👍, 0💬