439887
  -OEChem-05302104232D

 57 56  0     1  0  0  0  0  0999 V2000
   15.8564   -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
    9.7942    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
   10.6603   -0.0950    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
   11.5263    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   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
   12.3923   -0.0950    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
   13.2583    0.4050    0.0000 C   0  0  0  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
   14.1244   -0.0950    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
   14.9904    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
   15.8564   -0.0950    0.0000 C   0  0  1  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
   10.1928    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -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
   11.0588   -0.5699    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
    7.6636    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
   11.1278    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5699    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
    5.9316    0.8799    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
   12.7908   -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
    5.8626   -0.5699    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
   12.8598    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
    4.1996    0.8799    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
   14.5229   -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
    4.1306   -0.5699    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
   14.5919    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
    2.4675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -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
    1.4631   -0.4050    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
   15.3195   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 56  1  0  0  0  0
  2 21  1  0  0  0  0
  2 57  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  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 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  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 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAEAAABAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxyoctadecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxyoctadecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-hydroxyoctadecanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxyoctadecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-oxidanyloctadecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxystearic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KIHBGTRZFAVZRV-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
300.26644501

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36O3

> <PUBCHEM_MOLECULAR_WEIGHT>
300.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.26644501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  5

$$$$
