Molecule FYI-1014503

A

Molecule Summary:

ID: FYI-1014503
Names:
InChIKey: KTOGLEITYBVHRG-UHFFFAOYSA-N
SMILES: N#CC2C(=O)Oc1cc(O)ccc1C2C3=C(O)C=CC(Br)C3

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

Molecule ID: FYI-1014503 Edit

Molecule Structure InChIKey: KTOGLEITYBVHRG-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC2C(=O)Oc1cc(O)ccc1C2C3=C(O)C=CC(Br)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014503
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  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  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014503-3D
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
    0.9200    0.0227    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    0.0227    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7009    0.0227    0.0555 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2966   -1.2051    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -2.2443    0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -1.1316    0.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    0.0923    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563    0.0331    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686    1.2238    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    1.2365    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    2.4525    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    2.4972    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    1.3093    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    1.3293    0.7051 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5185    1.7195    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036    2.8512    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    3.8396    1.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    3.1447    3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    2.3266    4.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    1.0410    4.4967 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2325    1.1164    5.9671 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    0.7193    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   -0.0009   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2534   -0.9288    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1341    0.3245    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3901    3.3740    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    3.4661    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.1004   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    3.6541    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    4.0663    3.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    2.5894    5.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.2142    4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -0.2414    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    0.5520    3.3552 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  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

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2025-05-12, 1083👍, 0💬