Molecule FYI-1004257

A

Molecule Summary:

ID: FYI-1004257
Names:
InChIKey: PFKBRVGFSAKUIO-NXTQXODASA-N
SMILES: CN[C@H]5C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc3c(O)c2c(=O)c1cccc(OC)c1c(=O)c2c(O)c34)O[C@@H](C)[C@H]5O

Received at FYIcenter.com on: 2023-08-23

Molecule ID: FYI-1004257 Edit

Molecule Structure InChIKey: PFKBRVGFSAKUIO-NXTQXODASA-N

Molecule Structure SMILES String: CN[C@H]5C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc3c(O)c2c(=O)c1cccc(OC)c1c(=O)c2c(O)c34)O[C@@H](C)[C@H]5O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004257
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    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
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 23  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 22  1  0  0  0  0
 30 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 15  1  0  0  0  0
 33 11  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  0  0  0  0
 11 37  1  6  0  0  0
  4 38  1  1  0  0  0
  3 39  1  1  0  0  0
 38 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004257-3D
FYIcenter.com

 71 75  0     1  0  0  0  0  0999 V2000
    1.9822    0.7287   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    1.1877   -1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -1.5238    1.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    3.4403   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    1.3378   -1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -3.3657    1.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -4.6114    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -4.2012   -0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    1.8457   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -2.7056    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    2.5199   -1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    4.4738    1.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736   -0.3037   -1.2136 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4164   -2.3108    0.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4578   -1.4776   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -2.8742    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -0.6914   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -1.8800    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    1.6214   -1.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3734    3.1025    0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7049    3.0298   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    2.5755    0.7875 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8174    1.1721    0.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9716    0.1799   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -3.4405   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -2.1878    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -0.1303   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -1.3153    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    0.6292   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -3.0532   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681    0.8040   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -1.6604    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    4.4963    2.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    0.4639   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -0.7256    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    1.3426   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1983   -1.0367    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0498    1.0289    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2591   -0.1581    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    3.6736   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433    0.0483   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -2.1251   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.0894   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -3.2355    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -3.7235   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    1.6997   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    2.4521    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    3.3072   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    3.7452   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    2.5311    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765    0.4833    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.8908    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272   -2.0440    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8015    1.2432   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934   -0.3750   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712    0.5806    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1993   -2.4298    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -2.5287   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367    3.3339   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    5.5287    3.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    3.9071    3.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    4.1449    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.9539   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -3.5839    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875   -1.9558    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -3.8955   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8846    1.7048   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -0.4000    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089    4.4677   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973    3.4738    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981    4.0127    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 53  1  0  0  0  0
  4 22  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  1  0  0  0  0
  5 63  1  0  0  0  0
  6 26  1  0  0  0  0
  6 64  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  1  0  0  0  0
  8 66  1  0  0  0  0
  9 31  2  0  0  0  0
 10 32  2  0  0  0  0
 11 36  1  0  0  0  0
 11 40  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 12 52  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 29  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 65  1  0  0  0  0
 38 39  1  0  0  0  0
 38 67  1  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2355👍, 0💬