Molecule FYI-1004458

A

Molecule Summary:

ID: FYI-1004458
Names:
InChIKey: KIBVCBDFRCQZMD-UHFFFAOYSA-N
SMILES: O=C(O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2

Received at FYIcenter.com on: 2023-09-06

Molecule ID: FYI-1004458 Edit

Molecule Structure InChIKey: KIBVCBDFRCQZMD-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c2ccc(C(=O)OCCOC(=O)c1ccc(C(=O)OCCO)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004458
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   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
    6.0622   11.9000    0.0000 O   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
    3.6373    3.5000    0.0000 C   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004458-3D
FYIcenter.com

 47 48  0     0  0  0  0  0  0999 V2000
   -0.3422   -2.9919    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.3348    0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    2.2083    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -4.1596   -1.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -2.3875    2.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4350    0.8934   -0.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    4.3083    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464    3.8683   -1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    3.6014   -0.9214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -2.1034   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -0.0552   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -3.9834   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -3.5905    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -2.3781   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -0.8386   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -1.3427   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.1969   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.5528    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -3.2051   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.1753    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    0.2929   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    1.8936   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -1.8273    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    1.0241   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6190    1.0479    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721    1.5161   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293    3.3504    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641    4.5564    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561    3.1684   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -4.0417   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -4.9545    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -4.3532    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -3.4768    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302   -3.3771   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052   -0.6139   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -1.5607   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.1836    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.8238    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.0308   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    1.3233    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    2.1452   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    3.1474    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098    3.5323   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1675    5.4590    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    4.7274   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    4.1746    2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    4.7260   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 28  1  0  0  0  0
  7 46  1  0  0  0  0
  8 29  1  0  0  0  0
  8 47  1  0  0  0  0
  9 29  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1278👍, 0💬