Molecule FYI-1015600

A

Molecule Summary:

ID: FYI-1015600
Names:
InChIKey: HLVGMUNREHRIAR-UHFFFAOYSA-N
SMILES: NCC(Cl)CC(Br)C(O)COc1c(C(=O)O)c(CCC(O)CCl)c(C(=O)O)c(OCC(=O)CC(O)CCl)c1C(=O)O

Received at FYIcenter.com on: 2025-09-11

Molecule ID: FYI-1015600 Edit

Molecule Structure InChIKey: HLVGMUNREHRIAR-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC(Cl)CC(Br)C(O)COc1c(C(=O)O)c(CCC(O)CCl)c(C(=O)O)c(OCC(=O)CC(O)CCl)c1C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1015600
FYIcenter.com

 41 41  0  0  0  0  0  0  0  0999 V2000
   15.7616    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    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
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   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
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 Cl  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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
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 25 22  1  0  0  0  0
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 28 27  2  0  0  0  0
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 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 10  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39  6  1  0  0  0  0
 40  5  1  0  0  0  0
 41  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015600-3D
FYIcenter.com

 72 72  0  0  1  0  0  0  0  0999 V2000
   12.8077   -1.8538    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1120   -1.0575   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6048   -1.3744   -1.0913 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3747   -3.0795   -1.6268 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8247   -1.1532    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633    0.2904    0.7417 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0250    1.4577   -0.6210 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1367    0.4985    2.0943 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6662   -0.3552    3.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171    1.9449    2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    2.2042    3.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3522    2.5854    4.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495    2.1724    6.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744    1.5657    6.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    1.7787    7.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    0.7529    5.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5528    2.4823    7.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0531    2.0128    8.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    0.5098    9.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372   -0.3266    8.9016 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1221    0.2294    9.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112   -1.7863    9.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2282   -2.8435    9.0635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7514    3.2542    7.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6080    3.5045    6.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6626    2.7764    5.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876    2.1615    4.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0852    2.8054    6.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1384    2.3693    7.6390 C   0  0  3  0  0  0  0  0  0  0  0  0
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   17.5074    2.5665    8.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7825    1.6047    7.5106 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5083    3.3899    4.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8126   -1.6893   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 72  1  0  0  0  0
M  END
$$$$

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2025-09-24, 868👍, 0💬