Molecule FYI-1014329

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A

Molecule Summary:

ID: FYI-1014329
Names:
InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N
SMILES: NCC(CC(=O)O)c1ccc(Cl)cc1

Received at FYIcenter.com on: 2025-04-02

Molecule ID: FYI-1014329 Edit

Molecule Structure InChIKey: KPYSYYIEGFHWSV-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC(CC(=O)O)c1ccc(Cl)cc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1014329
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    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
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  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 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014329-3D
FYIcenter.com

 26 26  0     1  0  0  0  0  0999 V2000
   -4.5473    0.3707    0.2496 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    2.7033    0.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.8841   -1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -2.5594    0.3171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.8066   -0.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1730   -0.5082   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.3415    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -2.1882    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -1.0015   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.2456    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    1.6944   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -0.7277   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    0.5194    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    0.0326    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -0.8486   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    0.3970    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.1495    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -2.9637   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -2.2049    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.5948   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.6176    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -1.9245    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -2.4518   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.1136   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.1066    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    3.5802    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
$$$$

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2025-04-11, 1088👍, 0💬