5312518
  -OEChem-05122415422D

 60 59  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
    8.5991   -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
    7.7331   -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
    6.8671   -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
    6.0010   -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
    5.1350   -2.0000    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
   15.5273   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.5000    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
   13.7953   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    1.5000    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
   16.3933    2.5000    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
   17.2594    3.0000    0.0000 C   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
    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
    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
    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
    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
   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
    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
   11.6647   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -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
   13.3278   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7394   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507   -0.6077    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
   16.6054    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1813    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    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 21  1  0  0  0  0
  1 60  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 21  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 19  2  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-icos-13-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-13-eicosenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-icos-13-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-icos-13-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-icos-13-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-eicos-13-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7-

> <PUBCHEM_IUPAC_INCHIKEY>
URXZXNYJPAJJOQ-FPLPWBNLSA-N

> <PUBCHEM_XLOGP3>
7.6

> <PUBCHEM_EXACT_MASS>
310.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.5

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.287180451

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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

$$$$