139024586
  -OEChem-11242318213D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.9467    1.9069    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -1.5461    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    0.5873    1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.7688    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    0.9797   -0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    0.2202    0.0863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7704   -0.4017    0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6467   -0.3470   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    1.6861   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.7473   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.7124    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.0062   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509   -1.2042   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    1.0794   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285   -0.1442    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416   -2.0189    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.1191    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -1.4388   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    0.0157   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    2.3379    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    1.9509   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176   -1.5665   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    0.1063   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.3149    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.3844   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997   -2.0140   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -1.5820   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.9197   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -0.5495    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.8706    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -2.3427    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   -2.7641    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  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  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 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 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03743

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$