Mrv0541 12281214342D          

 10 10  0  0  0  0            999 V2000
    5.6100   -2.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245   -1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -3.7400    0.0000 C   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
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08826

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=CC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3

> <INCHI_KEY>
TZXKOCQBRNJULO-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5177734963019334e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
14.049391561236778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
0.6120479499999999

> <ALOGPS_LOGS>
0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818639826749976

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5587869397795626

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
40.6976

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08826

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Deferiprone

> <SYNONYMS>
1,2-Dimethyl-3-hydroxypyrid-4-one; 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone; Deferiprona; Défériprone; Deferiprone; Deferipronum

> <PRODUCTS>
Deferiprone; Deferiprone Lipomed; Ferriprox; Ferriprox Mr

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