Mrv2304 07102321122D          

 22 20  0  0  0  0            999 V2000
    4.6440   -1.4437    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.6440    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.8562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2   1   1  21  -1
M  END
> <DATABASE_ID>
DBSALT003376

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCCC\C=C/C\C=C/CCCCCCC(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21);/q;+1/p-1/b7-6-,10-9-;

> <INCHI_KEY>
VFXKYDDSDQXKLC-NBTZWHCOSA-M

> <FORMULA>
C18H31NaO3

> <MOLECULAR_WEIGHT>
318.433

> <EXACT_MASS>
318.21708914

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010765901352783893

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03119375692246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate

> <JCHEM_LOGP>
5.550810873666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.284148888682415

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.286408599551704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7975287131545454

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
100.84809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003376

> <NAME>
ABTL-0812 Sodium

> <DRUG_DRUGBANK_ID>
DB16027

> <DRUG_NAME>
alpha-Hydroxylinoleic acid

> <UNII>
X1840C8161

$$$$