6449780
  -OEChem-05042417202D

 53 53  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
    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  1  0  0  0  0  0  0  0  0  0
    8.9282   -3.4720    0.0000 C   0  0  2  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  0  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
    4.5981    1.0280    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
    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
    8.4607   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.4970    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
   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
    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
   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
    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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4 22  1  0  0  0  0
  5  7  1  1  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 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  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
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  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 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6449780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
299

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-[(2S,3R)-3-pentyl-2-oxiranyl]-9-undecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-11-[(2<I>S</I>,3<I>R</I>)-3-pentyloxiran-2-yl]undec-9-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-11-[(2S,3R)-3-amyloxiran-2-yl]undec-9-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CCPPLLJZDQAOHD-GJGKEFFFSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
296.23514488

> <PUBCHEM_MOLECULAR_FORMULA>
C18H32O3

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H]1[C@@H](O1)C/C=C\CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.23514488

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4  6  5
5  7  5

$$$$