OBP
  Mrv0541 02241214012D          

 16 17  0  0  0  0            999 V2000
    1.1816    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671    1.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -1.4390    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9618   -1.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08319

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=CC=C1C1=CC=CC=C1[S@@](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)

> <INCHI_KEY>
HPKSNFTYZHYEKV-UHFFFAOYSA-N

> <FORMULA>
C12H10O3S

> <MOLECULAR_WEIGHT>
234.271

> <EXACT_MASS>
234.035064876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0020615648649158

> <JCHEM_AVERAGE_POLARIZABILITY>
23.07535677657926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-2'-hydroxy-[1,1'-biphenyl]-2-sulfinic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.2800303546666663

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.68474531350573

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8835900731544888

> <JCHEM_PKA_STRONGEST_BASIC>
-5.594597836809841

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
64.32120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID

$$$$