Molecule FYI-1013476

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A

Molecule Summary:

ID: FYI-1013476
Names:
InChIKey: ARNIBHATWCFIIK-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCOC(=O)CCS

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013476 Edit

Molecule Structure InChIKey: ARNIBHATWCFIIK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCCCCCCOC(=O)CCS

Download SDF Download SVG Structure in 2D SDF:

FYI-1013476
FYIcenter.com

 18 17  0  0  0  0  0  0  0  0999 V2000
   19.3990    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013476-3D
FYIcenter.com

 48 47  0     0  0  0  0  0  0999 V2000
    9.6992   -1.2287   -0.0153 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.2799   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    1.5835    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -0.4350    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185    0.3614    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612    0.4509    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.4656    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -0.3459    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6795    0.3821    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    0.5392    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9648   -0.4520    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735   -0.3068   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2376    0.3900   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    0.5507   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837   -0.4800   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    0.3699   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092   -0.6505   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793    0.0166    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.0891   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -1.0883    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.9742   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    1.0633    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.0968    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    1.1126   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -1.0457    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -1.1896   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -0.9980    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -1.0016   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495    1.0001   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019    1.0715    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.1789    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    1.1999   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9315   -1.1531   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0004   -1.0585    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.9458   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -0.9908    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2379    0.9540   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2635    1.1197    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460    1.2027   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.1739    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5273   -1.0296    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3827    0.1399   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5018   -1.2046   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -1.2472   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804   -1.3000    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102    0.6821   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    0.6224    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241   -0.3648    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1229👍, 0💬