Mrv1909 08182015512D          

 27 27  0  0  0  0            999 V2000
   -3.9511    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    2.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3355   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.8317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5222   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -0.8317    0.0000 C   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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 21 27  2  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002989

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.C[C@H](C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3.C4H11NO3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-4(1-6,2-7)3-8/h2-11H,1H3,(H,18,19);6-8H,1-3,5H2/t11-;/m0./s1

> <INCHI_KEY>
QUZMDHVOUNDEKW-MERQFXBCSA-N

> <FORMULA>
C20H25NO6

> <MOLECULAR_WEIGHT>
375.421

> <EXACT_MASS>
375.168187529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992374335988319

> <JCHEM_AVERAGE_POLARIZABILITY>
26.692327806288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-benzoylphenyl)propanoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

> <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>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002989

> <NAME>
Dexketoprofen trometamol

> <DRUG_DRUGBANK_ID>
DB09214

> <DRUG_NAME>
Dexketoprofen

> <CAS_NUMBER>
156604-79-4

> <UNII>
N674F7L21E

$$$$