Mrv0541 02241221142D          

 21 19  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -4.1918    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 19 20  1  0  0  0  0
M  CHG  2   3  -1  21   1
M  END
> <DATABASE_ID>
DBSALT001653

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-;

> <INCHI_KEY>
BCKXLBQYZLBQEK-KVVVOXFISA-M

> <FORMULA>
C18H33NaO2

> <MOLECULAR_WEIGHT>
304.4432

> <EXACT_MASS>
304.237824975

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.990362564166792

> <JCHEM_AVERAGE_POLARIZABILITY>
36.602109449720885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.2393

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001653

> <NAME>
Oleate sodium

> <DRUG_DRUGBANK_ID>
DB04224

> <DRUG_NAME>
Oleic Acid

> <CAS_NUMBER>
143-19-1

> <UNII>
399SL044HN

$$$$