3681
  -OEChem-05201414552D

 68 67  0     1  0  0  0  0  0999 V2000
    6.0010    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4589   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2795   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1264    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8995    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 67  1  0  0  0  0
  3 24  1  0  0  0  0
  3 68  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 23  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-octadecoxypropane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-octadecoxypropane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-octadecoxypropane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-octadecoxypropane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-stearyloxypropane-1,2-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OGBUMNBNEWYMNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
344.329045

> <PUBCHEM_MOLECULAR_FORMULA>
C21H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.57226

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCOCC(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCOCC(CO)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.329045

> <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>
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>
23  2  3

$$$$
