5283014
  -OEChem-05302104262D

 53 53  0     1  0  0  0  0  0999 V2000
   13.4292   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9292   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7953    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5273    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3933   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2594    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3676   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4908   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2628   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9258    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9948   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5694   -0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7963    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9494    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0070    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  0  0  0  0
  4 22  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 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>
5283014

> <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>
(E)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-11-(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+

> <PUBCHEM_IUPAC_INCHIKEY>
CCPPLLJZDQAOHD-DHZHZOJOSA-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>
CCCCCC1C(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>
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>
4  6  3
5  7  3

$$$$
