IEM
  Mrv0541 02241213452D          

 22 22  0  0  0  0            999 V2000
    1.6995   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -0.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4439   -0.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2706    0.2460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2706    1.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    0.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    0.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  6  0  0  0
  4 20  1  1  0  0  0
  5  6  1  0  0  0  0
  5 14  1  1  0  0  0
  5 21  1  6  0  0  0
  6  7  1  6  0  0  0
  6 18  1  0  0  0  0
  6 22  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07960

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C=C(O[C@@]([H])(OCC(C)C)[C@]1([H])NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1

> <INCHI_KEY>
QDVFOADQCFRSSP-MKPLZMMCSA-N

> <FORMULA>
C12H19NO6

> <MOLECULAR_WEIGHT>
273.2824

> <EXACT_MASS>
273.121237345

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996495619123652

> <JCHEM_AVERAGE_POLARIZABILITY>
27.53162508192762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S)-3-acetamido-4-hydroxy-2-(2-methylpropoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.2739414323333329

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.507496896483826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5704963873202833

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5827085550156321

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
65.74849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID

$$$$