Mrv1652312081619472D          

 25 24  0  0  1  0            999 V2000
   -0.3811    3.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -1.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6919   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    1.0312    0.0000 N   0  0  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001397

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC[C@H](N)C(O)=O.CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1

> <INCHI_KEY>
IHHXIUAEPKVVII-ZSCHJXSPSA-N

> <FORMULA>
C19H32N2O4

> <MOLECULAR_WEIGHT>
352.475

> <EXACT_MASS>
352.236207518

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
23.829576302923364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid; 2-[4-(2-methylpropyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
60.73190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-lysine; ibuprofen, (+-)-

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001397

> <NAME>
Ibuprofen lysine

> <DRUG_DRUGBANK_ID>
DB01050

> <DRUG_NAME>
Ibuprofen

> <CAS_NUMBER>
57469-77-9

> <UNII>
N01ORX9D6S

$$$$