Molecule FYI-1004798

A

Molecule Summary:

ID: FYI-1004798
Names:
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
SMILES: CSc3ccc(C=c1c(C)c(CC(=O)O)c2cc(F)ccc12)cc3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004798 Edit

Molecule Structure InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N

Molecule Structure SMILES String: CSc3ccc(C=c1c(C)c(CC(=O)O)c2cc(F)ccc12)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004798
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.7433    5.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    2.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    5.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    6.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    6.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841    7.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    8.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8995    6.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3300    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    5.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2918    7.0712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1147    5.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  6  2  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
 10  9  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
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19  4  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004798-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
   -6.2953   -0.1774   -0.2205 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614   -4.2590    0.2894 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234    0.4570   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.5501   -1.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.5670    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.6518    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.6321    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -0.2999    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.1634    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.5049    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.9854    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -1.2618    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    1.9118    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    3.0797    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -2.9632    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -2.6043    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    1.4022    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    0.5100   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914    1.2129   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.1200    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.7289   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.6361    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    0.4407   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -1.7137   -1.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -0.3854    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    1.3779    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -2.2829    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -1.0558    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968    2.9971    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    3.2381    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    3.5528    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    3.5978   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -3.3820    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    1.4352   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    1.2680    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    0.5910   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173    0.4164    2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    0.4564   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871   -1.4991   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   -2.2480   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -2.3551   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-12, 2802👍, 0💬