Molecule FYI-1014497

A

Molecule Summary:

ID: FYI-1014497
Names:
InChIKey: HLJJZLHISJNGQS-UHFFFAOYSA-N
SMILES: N#CC2C(=O)Oc1cc(O)ccc1C2c3ccc(Cl)cc3O

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014497 Edit

Molecule Structure InChIKey: HLJJZLHISJNGQS-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC2C(=O)Oc1cc(O)ccc1C2c3ccc(Cl)cc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014497
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  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
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  2  0  0  0  0
 20  9  1  0  0  0  0
 21 20  3  0  0  0  0
 22  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014497-3D
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
    1.0636    0.0731    0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    0.0731    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    0.0731    0.0248 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4236   -1.1583    0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.1877    0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -1.1023    0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    0.1152    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020    0.0490    1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6197    1.2376    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741    1.2427    1.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    2.4694    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    2.5209    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489    1.3354    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    1.3608    0.7047 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6692    1.6717    2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.8524    3.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.0881    4.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    2.1538    4.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    2.4220    5.8646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    3.0003    3.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.7555    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    3.5735    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    0.0534   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946   -0.9156    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879    0.3270    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531    3.3880    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    3.4888    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.1703   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417    0.0099    3.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.4286    5.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    3.8301    3.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    4.2187    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
$$$$

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2025-05-12, 1401👍, 0💬