5849927
  -OEChem-05072406522D

 62 61  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
   20.1865    0.4050    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  3  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
   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
   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
    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
    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
    6.6592   -0.4050    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
   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
   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
    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
   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
   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
   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
    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
   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
    6.6592   -1.4050    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
   18.8530    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  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 24  1  0  0  0  0
  4 62  1  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 14  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 13  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 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  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  0  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
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5849927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQACQAAEwAALAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl (E)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-12-hydroxy-9-octadecenoic acid 2-hydroxyethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyethyl (<I>E</I>)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl (E)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl (E)-12-oxidanyloctadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-12-hydroxyoctadec-9-enoic acid 2-hydroxyethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h9,12,19,21-22H,2-8,10-11,13-18H2,1H3/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
XLMXUUQMSMKFMH-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
342.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
342.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)OCCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C/C=C/CCCCCCCC(=O)OCCO)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.27700969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
7  1  3

$$$$