OX5
  Mrv0541 02241214012D          

 17 17  0  0  0  0            999 V2000
   -4.9624    3.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    0.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08335

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)CC(=O)O\N=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,15H,8H2,1-3H3/b14-9+

> <INCHI_KEY>
IRHAIEVALGHVLW-NTEUORMPSA-N

> <FORMULA>
C13H17NO3

> <MOLECULAR_WEIGHT>
235.279

> <EXACT_MASS>
235.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009918090559117174

> <JCHEM_AVERAGE_POLARIZABILITY>
25.771183954170823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(4-hydroxyphenyl)methylidene]amino 3,3-dimethylbutanoate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.266726316000001

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.998320450210723

> <JCHEM_PKA_STRONGEST_BASIC>
2.319895855041518

> <JCHEM_POLAR_SURFACE_AREA>
58.89000000000001

> <JCHEM_REFRACTIVITY>
65.8477

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME

$$$$