Molecule FYI-1013038

A

Molecule Summary:

ID: FYI-1013038
Names:
InChIKey: HRVBBMYOWMYDBY-UHFFFAOYSA-N
SMILES: CCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O

Received at FYIcenter.com on: 2024-11-08

Molecule ID: FYI-1013038 Edit

Molecule Structure InChIKey: HRVBBMYOWMYDBY-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1013038
FYIcenter.com

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    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
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   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
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
   13.3369    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  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  1  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  5  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013038-3D
FYIcenter.com

 45 44  0     1  0  0  0  0  0999 V2000
    4.3005   -0.5645    1.3708 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.9497   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -1.8353    1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.7277   -1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2260    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -1.0246    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    3.3598   -1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    2.3852   -0.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -1.3799   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -0.1760   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.9356   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -0.5631    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -2.1404   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3945    0.6013    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -1.7227   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7905    0.1530    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    0.2854    0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4157    1.6884    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.5072   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6679    1.3423    1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.4853   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -1.9848   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.0148    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412    0.4521   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833    0.4395    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -0.3159   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835   -0.3114   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -1.2068    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8693   -1.1753   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -2.7339   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -2.7788   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9558    1.2278    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4740    1.2292   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -1.1348   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -2.6199   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2632   -0.4188    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7148   -0.5116    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.3738    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    2.2642    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    1.6147   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6625    1.0009    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2367    1.9119    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7859    2.0154    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -1.6424    2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    3.8835   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 44  1  0  0  0  0
  4 19  2  0  0  0  0
  7 21  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1024👍, 0💬