Molecule FYI-1007492

A

Molecule Summary:

ID: FYI-1007492
Names:
InChIKey: JWZSTJYFEBRUAE-UHFFFAOYSA-N
SMILES: O=C(O)CCC(=O)c2ccc(c1ccc(Cl)cc1)cc2

Received at FYIcenter.com on: 2024-02-25

Molecule ID: FYI-1007492 Edit

Molecule Structure InChIKey: JWZSTJYFEBRUAE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCC(=O)c2ccc(c1ccc(Cl)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007492
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007492-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
   -7.3405   -0.7989   -0.0825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1310    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -0.6033   -0.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -2.1058   -0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.7153    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.2359    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -0.2022   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.9761    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -0.0154    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.5826   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    1.7836    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.8255   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    1.5406    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.2348    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -1.2231    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.9499   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7768   -1.4658    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1416    0.7073   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -0.9515   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460   -0.5006   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.8879    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.7206   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.4364   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    2.8053    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -1.8538   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    2.3949    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    0.9192   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    0.7475    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687   -1.9912    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    1.8917   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568   -2.4086    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068    1.4655   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370   -1.3831   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1673👍, 0💬