57346527
  -OEChem-05122418462D

 65 63  0     1  0  0  0  0  0999 V2000
    5.7331    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1254    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302    5.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    5.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9948    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6623    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1627    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656    6.2599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 55  1  0  0  0  0
  2 23  1  0  0  0  0
  2 59  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  4 64  1  0  0  0  0
  5 25  1  0  0  0  0
  5 65  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  2  3  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57346527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQAAQAAEwAAJAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;(12R)-12-hydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,2-diol;(12R)-12-hydroxy-9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,2-diol;(12<I>R</I>)-12-hydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
ethane-1,2-diol;(12R)-12-hydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol;(12R)-12-oxidanyloctadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;(12R)-12-hydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O3.C2H6O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3-1-2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-4H,1-2H2/t17-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BOPKFZAEMWTVMH-UNTBIKODSA-N

> <PUBCHEM_EXACT_MASS>
360.28757437

> <PUBCHEM_MOLECULAR_FORMULA>
C20H40O5

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)O)O.C(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[C@H](CC=CCCCCCCCC(=O)O)O.C(CO)O

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.28757437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  6
19  20  1

$$$$