57484312
  -OEChem-04232416052D

 54 54  0     1  0  0  0  0  0999 V2000
    9.4282   -4.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -3.4720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -3.4720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7942   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6603   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5263   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666   -3.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898   -3.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1928   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617   -3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   -3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9248   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7908   -3.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5683   -3.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953   -2.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9483   -2.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3 22  1  0  0  0  0
  3 54  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
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  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  2  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 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 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57484312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgBFBIAAQACUAAFwAALEAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-hydroxy-11-(3-pentyl-2-oxiranyl)-9-undecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-11-oxidanyl-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-11-(3-amyloxiran-2-yl)-11-hydroxy-undec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-

> <PUBCHEM_IUPAC_INCHIKEY>
UZCLYICSWADYGM-BENRWUELSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
312.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)C(C=CCCCCCCCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(O1)C(/C=C\CCCCCCCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
70.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
6  1  3
8  2  3
5  7  3

$$$$