Molecule FYI-1012940

A

Molecule Summary:

ID: FYI-1012940
Names:
InChIKey: BNISITMTJSVNDU-UHFFFAOYSA-N
SMILES: COC(=O)C(C)CC(C)(CC(C)(C)C(=O)OC)C(=O)OC

Received at FYIcenter.com on: 2024-10-29

Molecule ID: FYI-1012940 Edit

Molecule Structure InChIKey: BNISITMTJSVNDU-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1012940
FYIcenter.com

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    4.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6409    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2160    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2160    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 11  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012940-3D
FYIcenter.com

 47 46  0     1  0  0  0  0  0999 V2000
   -0.2107   -2.1219   -1.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.2250   -1.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -2.9119    0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    2.2011    0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070    2.0003    0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    0.6972   -1.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5038    0.3352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0893   -0.2928    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.2163    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.2284    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -0.3476    0.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1356    0.4674   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -1.9816   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959   -1.2868   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.4673    1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    1.2102    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -0.4845    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    0.8232   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535   -3.4661   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    2.5089   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    3.1756   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -1.0991    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.6267    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.7713    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7714    0.3826   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550   -1.2976   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -1.1284   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -2.2884   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -0.3375    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649    0.2316    2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295   -1.4837    2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955    0.3601    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8991   -0.5208    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -1.4039    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -4.0165   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -3.9636   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -3.4297   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    3.1749   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    2.9379   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    2.3753   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    3.2934   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182    3.1239   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    4.0393    0.2468 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 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
$$$$

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2024-11-23, 1388👍, 0💬