Molecule FYI-1006514

A

Molecule Summary:

ID: FYI-1006514
Names:
InChIKey: ITMHPLSBGQUZLX-KWKDUPADSA-N
SMILES: CC(C)c5ccc(Sc3c(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)c(C2CC2)nc4cc(F)c(F)cc34)cc5

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006514 Edit

Molecule Structure InChIKey: ITMHPLSBGQUZLX-KWKDUPADSA-N

Molecule Structure SMILES String: CC(C)c5ccc(Sc3c(/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)c(C2CC2)nc4cc(F)c(F)cc34)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1006514
FYIcenter.com

 35 39  0  0  1  0  0  0  0  0999 V2000
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   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  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  2  0  0  0  0
 33 32  1  0  0  0  0
 33  9  1  0  0  0  0
 33 26  2  0  0  0  0
 34  7  1  0  0  0  0
 35 34  2  0  0  0  0
 35  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006514-3D
FYIcenter.com

 62 66  0     1  0  0  0  0  0999 V2000
    0.4661   -0.4857    1.7669 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    3.2514    0.5687 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    1.3175    2.4240 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.1508    1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725   -0.3890   -1.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6025   -1.2230    2.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405    2.7814   -1.2808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.6360   -2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    4.0135   -2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    3.6998   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    2.1710   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    1.1873   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    0.8061    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    2.4093   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.5939   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.4125    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943    0.3933    0.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4473    1.0338    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    1.3817   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    0.7297   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7112    3.0116   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.0485    1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5129    0.2632    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -0.4626    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    2.6500    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    1.6672    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -1.9365    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -2.4245    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -2.5844    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -4.2083   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385   -5.4226   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -3.5602    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -3.7201   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -5.2185   -2.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -6.6727   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.8794   -3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    4.6923   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    4.1431   -3.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    3.6183   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    4.1410   -0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.2390   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -0.4624   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.8807    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094    1.6888   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    2.2816    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752    1.4434   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    3.7842   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    0.3061    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3784   -0.4096    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7537    1.1290    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -0.7462   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -1.9488    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.2432   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -5.6427   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -3.9290    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -4.2123   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -4.3446   -3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -6.0924   -3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -5.0680   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294   -7.5614   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561   -6.8449    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -6.5804   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 24  1  0  0  0  0
  5 20  1  0  0  0  0
  5 51  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 52  1  0  0  0  0
 29 33  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 2553👍, 0💬