Molecule FYI-1004361

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A

Molecule Summary:

ID: FYI-1004361
Names:
InChIKey: UUSXLMZZVVOEQT-FPLPWBNLSA-N
SMILES: Oc2cccc(/C=C\\c1cccc(I)c1)c2

Received at FYIcenter.com on: 2023-09-01

Molecule ID: FYI-1004361 Edit

Molecule Structure InChIKey: UUSXLMZZVVOEQT-FPLPWBNLSA-N

Molecule Structure SMILES String: Oc2cccc(/C=C\c1cccc(I)c1)c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004361
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    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
    1.2123    0.7001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
  3 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004361-3D
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.1190   -1.1380   -2.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -0.5584   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.0462   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -0.4324    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.6736    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    1.1790   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    2.3919   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    2.4391    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952    1.2664    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    0.7309    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408   -0.4286    1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354   -1.0563    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -0.5087   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -1.4432   -2.5669 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    0.6519   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.5459   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.9247   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.8913   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.8072    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.1441    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    3.3192   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    3.4008    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.2061    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3407   -0.8509    2.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133   -1.9706    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    1.0748   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.9120   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1769👍, 0💬