62699
  -OEChem-04192421452D

 45 44  0     0  0  0  0  0  0999 V2000
    5.1350    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8373    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62699

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACAAAEAAADAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid 2-hydroxyethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyethyl dodecanoate

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid 2-hydroxyethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-14(16)17-13-12-15/h15H,2-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CTXGTHVAWRBISV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
244.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OCCO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$