441161
  -OEChem-10051721183D

 26 27  0     1  0  0  0  0  0999 V2000
    0.9802    2.0568    0.2517 S   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1159   -0.2760   -2.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007    2.2793   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046    2.7477    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -0.6951    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -0.3951    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    0.3096    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -2.0341    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -0.1955   -0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -0.3051    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701   -0.0243    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -2.3679    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.3629    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0661    0.0942   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -0.0156    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    0.1840    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -2.8323    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.4570    2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    0.7386    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -3.4101   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095   -1.6231   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    0.2527   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463    0.0548    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    0.4097    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.1065   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    3.1696   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08319

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$