Mrv1909 08212003392D          

 29 29  0  0  0  0            999 V2000
   -0.9778   -2.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2667   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4442   -2.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -1.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201    2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    2.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    1.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  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
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 22 28  1  0  0  0  0
 28 18  2  0  0  0  0
 29 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003001

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3.C6H14N2O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10/h2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1

> <INCHI_KEY>
VHIORVCHBUEWEP-ZSCHJXSPSA-N

> <FORMULA>
C22H28N2O5

> <MOLECULAR_WEIGHT>
400.475

> <EXACT_MASS>
400.19982201

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992374335988319

> <JCHEM_AVERAGE_POLARIZABILITY>
26.693152906226096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diaminohexanoic acid; 2-(3-benzoylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.613333421

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.882608970976492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.457434189163899

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
72.5156

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003001

> <NAME>
Ketoprofen lysine

> <DRUG_DRUGBANK_ID>
DB01009

> <DRUG_NAME>
Ketoprofen

> <CAS_NUMBER>
57469-78-0

> <UNII>
5WD00E3D4C

$$$$