Molecule FYI-1004781

A

Molecule Summary:

ID: FYI-1004781
Names:
InChIKey: FJLGEFLZQAZZCD-MCBHFWOFSA-N
SMILES: CC(C)n3c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(c1ccc(F)cc1)c2ccccc23

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

Molecule ID: FYI-1004781 Edit

Molecule Structure InChIKey: FJLGEFLZQAZZCD-MCBHFWOFSA-N

Molecule Structure SMILES String: CC(C)n3c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(c1ccc(F)cc1)c2ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004781
FYIcenter.com

 30 32  0  0  1  0  0  0  0  0999 V2000
    7.4739    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8457    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    4.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009    6.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8920    7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5201    7.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1427    9.7455    0.0000 F   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 17 22  1  6  0  0  0
 15 23  1  6  0  0  0
 24 11  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004781-3D
FYIcenter.com

 56 58  0     1  0  0  0  0  0999 V2000
   -3.5484   -3.5223    0.2903 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    4.5411   -0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713    1.6400    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -0.8953   -1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -0.2964    0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533    0.8675    0.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    2.1973    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    0.5191    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -0.2516   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -0.8177    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -1.3294   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.5473    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.7035   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    2.2749    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -1.5163    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -0.3911   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -2.6099   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.3089    0.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5524    2.9799   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    2.2444   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    1.6286   -0.1218 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3615   -1.6707   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -2.7645   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -2.0583    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -1.6507   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    1.2860   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6133   -2.7362    1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253   -2.3286   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -2.8713    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -0.0282   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    2.8920    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    1.7450    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    3.7690   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    2.5951   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    2.1958   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    1.8617    2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    3.3212    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    1.7513    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.4307   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -3.4730   -0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    3.4305    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    3.7871   -0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    3.0020   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    2.0491   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.8224   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263   -1.8141   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019   -3.7498   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -1.9617    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -1.2323   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2124    2.0529   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    1.2562   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -3.1586    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -2.4327   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    4.7365   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106    2.3373    1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -1.7483   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 54  1  0  0  0  0
  3 21  1  0  0  0  0
  3 55  1  0  0  0  0
  4 30  1  0  0  0  0
  4 56  1  0  0  0  0
  5 30  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 20  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 1837👍, 0💬