8840
  -OEChem-05122423262D

 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
    8.0622    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  3  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
   10.6603   -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
   11.5263    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
   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
    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  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
    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
    6.6592   -0.4050    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
   10.1928    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
   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
    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
   11.9248    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
    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
   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
   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
    6.6592   -1.4050    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
   16.2549   -0.5699    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
   18.7645   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  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 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  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 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  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 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
241

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 12-hydroxyoctadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
12-hydroxyoctadecanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 12-hydroxyoctadecanoate

> <PUBCHEM_IUPAC_NAME>
methyl 12-hydroxyoctadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 12-oxidanyloctadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
12-hydroxystearic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RVWOWEQKPMPWMQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
314.28209507

> <PUBCHEM_MOLECULAR_FORMULA>
C19H38O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CCCCCCCCCCC(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(CCCCCCCCCCC(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.28209507

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  1  3

$$$$