HDI
  Mrv0541 02241213432D          

 18 19  0  0  0  0            999 V2000
   -3.4797   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -0.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.1478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0168    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6068    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -0.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  8  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07888

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC(=O)OC)CC(=NO1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1

> <INCHI_KEY>
AIXMJTYHQHQJLU-SNVBAGLBSA-N

> <FORMULA>
C12H13NO4

> <MOLECULAR_WEIGHT>
235.2359

> <EXACT_MASS>
235.084457909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010666541459281621

> <JCHEM_AVERAGE_POLARIZABILITY>
24.040977691904857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(5R)-3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.4737674513333336

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.964126252425284

> <JCHEM_PKA_STRONGEST_BASIC>
2.891472202438762

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
60.10929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXYPHENYL)-4,5-DIHYDRO-5-ISOXAZOLE-ACETIC ACID METHYL ESTER

$$$$