91975
  -OEChem-05062415322D

 63 62  0     0  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    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
   13.7953    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
   12.9292   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.2500    0.0000 C   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
   17.2594    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    0.2500    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
    8.5991    0.2500    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
   19.8574   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5474   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3944   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1674    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6114    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3714    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 23  1  0  0  0  0
  3 63  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  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 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAABEBIAAAACAAAEAAADAAGIyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl 16-methylheptadecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
16-methylheptadecanoic acid 2-hydroxyethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyethyl 16-methylheptadecanoate

> <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl 16-methylheptadecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl 16-methylheptadecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
16-methylheptadecanoic acid 2-hydroxyethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H40O3/c1-19(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(22)23-18-17-21/h19,21H,3-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GTRGFUCVDQMYKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.6

> <PUBCHEM_EXACT_MASS>
328.29774513

> <PUBCHEM_MOLECULAR_FORMULA>
C20H40O3

> <PUBCHEM_MOLECULAR_WEIGHT>
328.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCCCCCCCCCCCCC(=O)OCCO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.29774513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$