9966640
  -OEChem-04242423332D

 56 55  0     1  0  0  0  0  0999 V2000
   10.3312    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.0950    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
   13.7953    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0673    0.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4611    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9073   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  2  9  1  0  0  0  0
  2 47  1  0  0  0  0
  3 21  1  0  0  0  0
  3 56  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9966640

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgBEBIAAQAAQAAEwAAJAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-9,10-dihydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9,10-dihydroxy-12-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-9,10-dihydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-9,10-dihydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-9,10-bis(oxidanyl)octadec-12-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-9,10-dihydroxyoctadec-12-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-

> <PUBCHEM_IUPAC_INCHIKEY>
XEBKSQSGNGRGDW-YFHOEESVSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
314.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
314.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC(C(CCCCCCCC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
7  27  3
9  30  3

$$$$