Mrv1909 12072014022D          

 27 26  0  0  0  0            999 V2000
    6.2033   -2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -3.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -3.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -3.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -3.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -3.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -1.9370    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8937    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953    1.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9061    1.3800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.6553    3.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810    1.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6810   -0.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    1.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    3.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0
 12  3  2  0  0  0  0
  2 13  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
  6 11  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
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
M  CHG  2  15  -1  20   1
M  END
> <DATABASE_ID>
DBSALT003107

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCCNC([NH3+])=N)C(O)=O.CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2.C6H14N4O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4(5(11)12)2-1-3-10-6(8)9/h4-7,9-10H,8H2,1-3H3,(H,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1

> <INCHI_KEY>
GCCOJNYCFNSJII-VWMHFEHESA-N

> <FORMULA>
C19H32N4O4

> <MOLECULAR_WEIGHT>
380.489

> <EXACT_MASS>
380.242355526

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9929390679773962

> <JCHEM_AVERAGE_POLARIZABILITY>
23.43968463579957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-5-[(azaniumylmethanimidoyl)amino]pentanoic acid 2-[4-(2-methylpropyl)phenyl]propanoate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
3.8435581993333345

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851939431757335

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
71.569

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-5-[(ammoniomethanimidoyl)amino]pentanoic acid p-isobutylhydratropate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003107

> <NAME>
Ibuprofen arginine

> <DRUG_DRUGBANK_ID>
DB01050

> <DRUG_NAME>
Ibuprofen

> <CAS_NUMBER>
57469-82-6

> <UNII>
XV17W49C9U

$$$$