Molecule FYI-1004611

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A

Molecule Summary:

ID: FYI-1004611
Names:
InChIKey: DZYRGJKHEGXOCR-OWOJBTEDSA-N
SMILES: Oc2ccc(/C=C/c1ccc(O)c(O)c1)cc2O

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004611 Edit

Molecule Structure InChIKey: DZYRGJKHEGXOCR-OWOJBTEDSA-N

Molecule Structure SMILES String: Oc2ccc(/C=C/c1ccc(O)c(O)c1)cc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004611
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7468    2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7713    4.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5711    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467    4.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9958    4.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468    1.9515    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  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004611-3D
FYIcenter.com

 30 31  0     0  0  0  0  0  0999 V2000
   -5.1051    1.6781   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -1.6770   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -0.8348    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8360    0.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    0.1309    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -0.1355    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766    0.4649    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -0.4653    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    1.0715   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381   -1.0711   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.1300    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    1.1301    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    0.7511   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955   -0.7504   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -1.4504    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    1.4509    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -0.5097    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    0.5106    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    1.5282    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.5273    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    2.0578   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -2.0570   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -1.8893    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    1.8918    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733   -2.4339    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    2.4326    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930    1.2875   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -2.4891   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0269   -1.7463    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4399    0.0695   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
$$$$

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2023-09-23, 2772👍, 0💬