Mrv1718006211812202D          

 21 19  0  0  0  0            999 V2000
   -4.6920    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    3.0937    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4064    0.8662    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  5  3  2  0  0  0  0
  6 10  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10 12  1  0  0  0  0
 11  8  1  0  0  0  0
 12 17  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
  1 20  1  0  0  0  0
M  CHG  2  20  -1  21   1
M  END
> <DATABASE_ID>
DBSALT002734

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b7-6-,10-9-;

> <INCHI_KEY>
WYPBVHPKMJYUEO-NBTZWHCOSA-M

> <FORMULA>
C18H31NaO2

> <MOLECULAR_WEIGHT>
302.434

> <EXACT_MASS>
302.22217452

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.233485784473245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
99.35589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium linoleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002734

> <NAME>
Sodium linolate

> <DRUG_DRUGBANK_ID>
DB14104

> <DRUG_NAME>
Linoleic acid

> <CAS_NUMBER>
822-17-3

> <UNII>
872C9A1W9I

$$$$