
 SCHEMBL20549353

 50 48  0  0  0  0  0  0  0  0999 V2000
    0.6186   -1.5864    2.7719 H   0  0  0  0  0
    0.9160   -0.0814    0.0092 C   0  0  0  0  0
    2.4413   -0.0527    0.0203 C   0  0  0  0  0
    2.9679    1.3871    0.0088 C   0  0  0  0  0
    4.5008    1.4113    0.0173 C   0  0  0  0  0
    5.0293    2.8506    0.0059 C   0  0  0  0  0
    6.5623    2.8728    0.0140 C   0  0  0  0  0
    7.0927    4.3114    0.0042 C   0  0  0  0  0
    8.6258    4.3318    0.0130 C   0  0  0  0  0
    9.1571    5.7699    0.0045 C   0  0  0  0  0
   10.6903    5.7899    0.0137 C   0  0  0  0  0
   11.2213    7.2284    0.0057 C   0  0  0  0  0
   12.7544    7.2490    0.0142 C   0  0  0  0  0
   13.2847    8.6878    0.0063 C   0  0  0  0  0
   14.8180    8.7094    0.0139 C   0  0  0  0  0
   15.3469   10.1484    0.0046 C   0  0  0  0  0
   16.8482   10.1712    0.0063 C   0  0  0  0  0
   17.4699    9.6789    0.9347 O   0  0  0  0  0
   17.5150   10.7456   -1.0132 O   0  0  0  0  0
    0.5636   -1.1344    0.0179 H   0  0  0  0  0
    0.5269    0.4160   -0.9047 H   0  0  0  0  0
    0.5134    0.4361    0.9059 H   0  0  0  0  0
    2.8166   -0.5951   -0.8749 H   0  0  0  0  0
    2.8036   -0.5759    0.9323 H   0  0  0  0  0
    2.5870    1.9241    0.9055 H   0  0  0  0  0
    2.5978    1.9057   -0.9032 H   0  0  0  0  0
    4.8809    0.8741   -0.8798 H   0  0  0  0  0
    4.8708    0.8919    0.9288 H   0  0  0  0  0
    4.6497    3.3878    0.9032 H   0  0  0  0  0
    4.6594    3.3705   -0.9054 H   0  0  0  0  0
    6.9416    2.3359   -0.8835 H   0  0  0  0  0
    6.9318    2.3522    0.9251 H   0  0  0  0  0
    6.7134    4.8483    0.9017 H   0  0  0  0  0
    6.7238    4.8324   -0.9069 H   0  0  0  0  0
    9.0050    3.7952   -0.8847 H   0  0  0  0  0
    8.9943    3.8102    0.9240 H   0  0  0  0  0
    8.7779    6.3064    0.9023 H   0  0  0  0  0
    8.7888    6.2917   -0.9064 H   0  0  0  0  0
   11.0696    5.2537   -0.8841 H   0  0  0  0  0
   11.0586    5.2680    0.9245 H   0  0  0  0  0
   10.8421    7.7643    0.9038 H   0  0  0  0  0
   10.8526    7.7503   -0.9049 H   0  0  0  0  0
   13.1336    6.7133   -0.8839 H   0  0  0  0  0
   13.1235    6.7270    0.9247 H   0  0  0  0  0
   12.9059    9.2234    0.9046 H   0  0  0  0  0
   12.9151    9.2097   -0.9040 H   0  0  0  0  0
   15.1978    8.1747   -0.8848 H   0  0  0  0  0
   15.1860    8.1861    0.9242 H   0  0  0  0  0
   14.9786   10.6934    0.9007 H   0  0  0  0  0
   14.9748   10.6700   -0.9042 H   0  0  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
M  CHG  2   1   1  19  -1
M  END

>  <Chemical Name>
SCHEMBL20549353

>  <PubChem CID>
135369651

>  <Formula>
C16H32O2

>  <Molecular Weight>
256.430000

>  <IUPAC Name>
hexadecanoate;hydron

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
[H+].CCCCCCCCCCCCCCCC(=O)[O-]

>  <Isomeric SMILES>
[H+].CCCCCCCCCCCCCCCC(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)

>  <InChI Key>
IPCSVZSSVZVIGE-UHFFFAOYSA-N

