Molecule FYI-1007719

A

Molecule Summary:

ID: FYI-1007719
Names:
InChIKey: AXLQWJSLGDHUEJ-UHFFFAOYSA-N
SMILES: CCCCC(CC)COC(=O)CC(C(=O)O)S(=O)(=O)O

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007719 Edit

Molecule Structure InChIKey: AXLQWJSLGDHUEJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCC(CC)COC(=O)CC(C(=O)O)S(=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007719
FYIcenter.com

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   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
    2.4249    2.1000    0.0000 C   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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   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  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
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007719-3D
FYIcenter.com

 42 41  0     1  0  0  0  0  0999 V2000
    3.6770   -1.4530    0.3010 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    0.4305    0.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    2.5354    1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -2.4257    1.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -1.0104    1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -2.0540   -0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    1.3780   -1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.1621   -1.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.1252    0.2774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8955    0.4652    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.8925   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990   -0.5880    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.9859    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4084    0.0100    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158   -0.0691   -2.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    0.6021    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.1096   -0.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5078   -1.0276    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433    1.3227    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    0.8631   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.8610    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435    0.9867    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    1.2249   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -1.7640   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -1.3022   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -1.1308   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -1.3241    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    1.7304   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374    1.4956    1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    0.5426    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.7524   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173    0.7720   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.3168   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9570   -0.6953   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -0.5738   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0272   -0.0861    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    1.3377    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4053   -1.5530   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719   -1.7680    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4909   -0.5472    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -2.8354    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    2.0055   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 41  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 188👍, 0💬