Mrv1572010261512332D          

  9  9  0  0  0  0            999 V2000
   -1.4289   -0.5403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09257

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(=O)NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)

> <INCHI_KEY>
ZPLQIPFOCGIIHV-UHFFFAOYSA-N

> <FORMULA>
C5H4ClNO2

> <MOLECULAR_WEIGHT>
145.54

> <EXACT_MASS>
144.9930561

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
12.18869233719748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-4-hydroxy-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.12644476800000015

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.064251977615104

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.659622788050404

> <JCHEM_PKA_STRONGEST_BASIC>
-4.504126957840103

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
34.653800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-4-hydroxy-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09257

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gimeracil

> <SYNONYMS>
5-Chloro-2,4-dihydroxypyridine; 5-Chloro-4-hydroxy-2-pyridone; Gimeracil; gimestat; Teysuno; Ts-1 (TN)

> <PRODUCTS>
Teysuno

$$$$