HHH
  Mrv0541 02241213432D          

 13 13  0  0  0  0            999 V2000
    1.4757    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.3851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4757   -0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    0.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 13  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  6  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07896

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(C(O)=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
YHXHKYRQLYQUIH-ZETCQYMHSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003136249515423

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626065833596849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.5922703229999999

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475213707677849

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3028147671822787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105652938089659

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
40.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-hydroxy(4-hydroxyphenyl)ethanoic acid

$$$$