182186
  -OEChem-11242318313D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.3735    2.3258    1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769    0.9444   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    0.0499   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -0.9169    0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    0.7650   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    0.4214    0.4962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8749   -0.2064    0.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4760   -0.0258   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.7492    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.9555    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    0.0897   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    0.2667   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.3491    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    1.1141   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -0.4636    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -2.2212    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    0.0397    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.1320    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.0585   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    0.5777   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -2.1650   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.1055    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.3685    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    2.4250   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -2.1070   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516   -3.4396    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -1.9783    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    2.0875   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    1.9255    2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -1.0659    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -2.0953    1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -2.7651   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -2.7641    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.2333   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WJRPDGADPABWOY-WPRPVWTQSA-N/SDF?record_type=3d

> <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

$$$$