5312378
  -OEChem-12190813172D

 36 35  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    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0000    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   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    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
    6.0010   -1.5000    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
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0000    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
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.0251    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 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5312378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-dodec-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-dodec-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-dodec-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-dodec-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-dodec-5-enoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7-/f/h13H

> <PUBCHEM_CACTVS_XLOGP>
4.8

> <PUBCHEM_EXACT_MASS>
198.16198

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.30188

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_SUBSTANCE_ID>
7982145

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
LipidMAPS

> <PUBCHEM_EXT_DATASOURCE_REGID>
LMFA01030226

> <PUBCHEM_SUBSTANCE_SYNONYM>
5Z-dodecenoic acid
LMFA01030226

> <PUBCHEM_XREF_EXT_ID>
LMFA01030226

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.lipidmaps.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.lipidmaps.org/data/get_lm_lipids_dbgif.php?LM_ID=LMFA01030226

> <PUBCHEM_CID_ASSOCIATIONS>
5312378  1

$$$$