10236635
  -OEChem-05112422032D

 56 55  0     1  0  0  0  0  0999 V2000
    9.7942   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581   -2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643   -3.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 49  1  0  0  0  0
  2  7  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  1  0  0  0  0
  3 56  1  0  0  0  0
  4 22  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
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  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  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  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
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10236635

> <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)-12,13-dihydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-12,13-dihydroxy-9-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-12,13-dihydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-12,13-dihydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-12,13-bis(oxidanyl)octadec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-12,13-dihydroxyoctadec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-

> <PUBCHEM_IUPAC_INCHIKEY>
CQSLTKIXAJTQGA-FLIBITNWSA-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(C(CC=CCCCCCCCC(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(C(C/C=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>
5  23  3
7  26  3

$$$$