12057
  -OEChem-10051720233D

 15 15  0     1  0  0  0  0  0999 V2000
    2.0090   -0.2391   -0.4603 S   0  0  2  0  0  0  0  0  0  0  0  0
    2.2218   -1.0691    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.1259   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -0.0875   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    1.1504    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.2077   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    1.2683    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -1.0896   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.1483    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    2.0396    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.1792   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    2.2321    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.9615   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    0.2401    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0769   -0.8204    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)

> <INCHI_KEY>
JEHKKBHWRAXMCH-UHFFFAOYSA-N

> <FORMULA>
C6H6O2S

> <MOLECULAR_WEIGHT>
142.176

> <EXACT_MASS>
142.008850126

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999977119770117

> <JCHEM_AVERAGE_POLARIZABILITY>
13.45518996917921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-benzenesulfinic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.9363703143333333

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3594613772860293

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
37.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$