4696
  -OEChem-12101913573D

 17 18  0     1  0  0  0  0  0999 V2000
   -2.2444   -0.0459   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.1113    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -1.5752    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -0.2475   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.5655   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -1.0842   -0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2038    0.8103    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.1670   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.6631    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -1.1500   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.0835   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -1.9107   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.0066    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.9161   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.7085    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -2.1751   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -2.2775    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15586

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZRWPUFFVAOMMNM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$