Mrv2304 11242323312D          

 16 16  0  0  1  0            999 V2000
    1.3674    1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    0.7023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0616    0.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7761    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    1.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.9398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -0.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819    0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03745

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H]([C@H](CO)CC1=CN=CN1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1

> <INCHI_KEY>
WJRPDGADPABWOY-WPRPVWTQSA-N

> <FORMULA>
C11H18N2O3

> <MOLECULAR_WEIGHT>
226.276

> <EXACT_MASS>
226.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0022953882547025

> <JCHEM_AVERAGE_POLARIZABILITY>
23.86558676548508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-ethyl-4-hydroxy-3-[(1-methyl-1H-imidazol-5-yl)methyl]butanoic acid

> <JCHEM_LOGP>
-0.4860380702189029

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.456821460900082

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.305354612726337

> <JCHEM_PKA_STRONGEST_BASIC>
6.371379171850138

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
60.0264

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pilocarpic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03745

> <NAME>
Pilocarpic acid

> <CAS_NUMBER>
28406-15-7

> <UNII>
978XN1E1ZN

$$$$