Molecule FYI-1004764

A

Molecule Summary:

ID: FYI-1004764
Names:
InChIKey: LIYLTQQDABRNRX-UHFFFAOYSA-N
SMILES: O=C(O)C3(c2ccc(c1ccc(Cl)c(Cl)c1)c(F)c2)CC3

Received at FYIcenter.com on: 2023-09-23

Molecule ID: FYI-1004764 Edit

Molecule Structure InChIKey: LIYLTQQDABRNRX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C3(c2ccc(c1ccc(Cl)c(Cl)c1)c(F)c2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004764
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.1751    4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7738    4.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4745    3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4048    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    3.3352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7858    4.4231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4745    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6880    1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    1.0446    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
  3  1  1  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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  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
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 19  3  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004764-3D
FYIcenter.com

 32 34  0     0  0  0  0  0  0999 V2000
   -4.8426   -2.4885    0.0076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    0.3059   -0.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    0.3848    2.2398 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -1.4287    1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -1.7514   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.2698   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    1.3197   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    1.4011    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    0.2650   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4117   -1.0643   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.3282    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.1975   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    0.3238    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930    0.1930   -1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.2563   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.2516   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.9565   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    1.4560   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.9602   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    1.4524   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    0.2444   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984    2.0645   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    1.0680   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    1.2122    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    2.1992    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.3770    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158    0.1427   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    0.1387   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0367   -2.3128    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.8960   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    2.4065   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743    2.4003   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2023-10-05, 2949👍, 0💬