Mrv1652302241718332D          

 23 21  0  0  0  0            999 V2000
    3.1895   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  CHG  2  22  -1  23   1
M  END
> <DATABASE_ID>
DBSALT002305

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);/q;+1/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-;

> <INCHI_KEY>
RBZYGQJEMWGTOH-RSDXMDNYSA-M

> <FORMULA>
C20H29NaO2

> <MOLECULAR_WEIGHT>
324.44

> <EXACT_MASS>
324.20652445

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.351595246601434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.225249154333334

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
111.9077

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002305

> <NAME>
Icosapent sodium

> <DRUG_DRUGBANK_ID>
DB00159

> <DRUG_NAME>
Icosapent

> <CAS_NUMBER>
73167-03-0

> <UNII>
5PXN91KPRO

$$$$