5282761
  -OEChem-05302104262D

 54 53  0     0  0  0  0  0  0999 V2000
    2.5369   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8733    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8373    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-octadec-11-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-octadecenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-octadec-11-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-octadec-11-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-octadec-11-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
asclepic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

> <PUBCHEM_IUPAC_INCHIKEY>
UWHZIFQPPBDJPM-FPLPWBNLSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
282.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
