BPS
  Mrv0541 02241213272D          

 15 16  0  0  0  0            999 V2000
   -1.0835    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -1.4153    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.3454   -2.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -1.0028    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 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07483

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)

> <INCHI_KEY>
LZCLZDCSBDVAOV-UHFFFAOYSA-N

> <FORMULA>
C12H10O2S

> <MOLECULAR_WEIGHT>
218.272

> <EXACT_MASS>
218.040150254

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999990879390793

> <JCHEM_AVERAGE_POLARIZABILITY>
22.3006911680518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.583595676333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9600242438728583

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.34030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07483

> <DRUG_GROUPS>
experimental

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

$$$$