54465555
  -OEChem-05132422332D

 60 59  0     1  0  0  0  0  0999 V2000
    7.1962    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6305   -0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0105    0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 54  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  2  3  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 24  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54465555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetyl (12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(12R)-12-hydroxy-9-octadecenoic acid acetyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetyl (12<I>R</I>)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
acetyl (12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoyl (12R)-12-oxidanyloctadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12R)-12-hydroxyoctadec-9-enoic acid acetyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O4/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XEOSKTHOPLADLN-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
340.26135963

> <PUBCHEM_MOLECULAR_FORMULA>
C20H36O4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)OC(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[C@H](CC=CCCCCCCCC(=O)OC(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.26135963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  5
18  19  1

$$$$