Mrv1652312081619472D          

 18 15  0  0  0  0            999 V2000
   -0.3572    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4288    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3516    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  15  -1  18   1
M  END
> <DATABASE_ID>
DBSALT001483

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1

> <INCHI_KEY>
VTGPMVCGAVZLQI-UHFFFAOYSA-M

> <FORMULA>
C13H21NaO4

> <MOLECULAR_WEIGHT>
264.297

> <EXACT_MASS>
264.13375344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
23.346939242587965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-[4-(2-methylpropyl)phenyl]propanoate dihydrate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
71.56900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium dihydrate p-isobutylhydratropate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001483

> <NAME>
Ibuprofen sodium

> <DRUG_DRUGBANK_ID>
DB01050

> <DRUG_NAME>
Ibuprofen

> <CAS_NUMBER>
527688-20-6

> <UNII>
RM1CE97Z4N

$$$$