B21
  Mrv0541 02241213252D          

 16 17  0  0  0  0            999 V2000
    1.4288    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07407

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=CC=C1)C1=CC=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)

> <INCHI_KEY>
CHWVDGYLKPLBES-UHFFFAOYSA-N

> <FORMULA>
C12H10O4

> <MOLECULAR_WEIGHT>
218.2054

> <EXACT_MASS>
218.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99986514370239

> <JCHEM_AVERAGE_POLARIZABILITY>
21.844015468636833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-methoxyphenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.1006305879999996

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1299337738015414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1082689125313108

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
57.181999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-METHOXYPHENYL)-2-FUROIC ACID

$$$$