Mrv1909 12101918572D          

 11 12  0  0  0  0            999 V2000
   -0.3244    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337    1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15586

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1OCC=C2OC(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2

> <INCHI_KEY>
ZRWPUFFVAOMMNM-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.1201

> <EXACT_MASS>
154.02660868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.767836756470274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-0.37724500566666697

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653255377193847

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262666098015411

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
37.034800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Patulin

> <SYNONYMS>
Clavacin; Clavatin; Claviformin; Expansine; Mycoin C3; Patulin; Patuline

$$$$