24699
 OpenBabel05082101102D

 67 66  0  0  1  0  0  0  0  0999 V2000
   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
   19.3205    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.0950    0.0000 O   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
    8.0622   -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
    7.1962    0.0950    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
    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  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  3  0  0  0  0  0  0  0  0  0
   20.1865   -0.4050    0.0000 C   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
    8.5297    0.5699    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
   10.1928   -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
   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
    7.5947    0.5699    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
   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
    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
   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
    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
   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
    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
   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
    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
   14.5919   -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
   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
    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
   18.0560   -0.8799    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
   19.8574    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 66  1  0  0  0  0
  4 25  1  0  0  0  0
  4 67  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24699

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACQAAFAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
octadecanoic acid 2,3-dihydroxypropyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropyl octadecanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(oxidanyl)propyl octadecanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
stearic acid glyceryl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VBICKXHEKHSIBG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
7.4

>  <PUBCHEM_EXACT_MASS>
358.30831

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H42O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
358.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.30831

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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>
24  3  3

$$$$
