1085
  Mrv2304 11242323212D          

 16 17  0  0  1  0            999 V2000
    4.1277   -1.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1834    0.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -0.1463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0478   -0.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7152    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9187    0.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 16  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03743

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)[C@@H](CC2=CN=CN2C)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O3/c1-3-11(15)8(6-16-10(11)14)4-9-5-12-7-13(9)2/h5,7-8,15H,3-4,6H2,1-2H3/t8-,11+/m0/s1

> <INCHI_KEY>
CDYVNDYSMAKHRR-GZMMTYOYSA-N

> <FORMULA>
C11H16N2O3

> <MOLECULAR_WEIGHT>
224.26

> <EXACT_MASS>
224.116092383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000854534380164

> <JCHEM_AVERAGE_POLARIZABILITY>
23.031250051509407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.08797556333333378

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10299308004293

> <JCHEM_PKA_STRONGEST_BASIC>
6.366488659330526

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
57.98939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3-ethyl-3-hydroxy-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03743

> <NAME>
3-Hydroxypilocarpine

$$$$