9543498
  -OEChem-10051721033D

 25 26  0     1  0  0  0  0  0999 V2000
    0.8855   -2.0393   -0.2109 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.1628   -2.3122    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -2.7153   -0.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.7111   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    0.4230   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.2986   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    2.0452    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.3713   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    0.1949    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    0.0243   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.3683    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941    1.3577    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992    0.0914   -1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.0850    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.1368   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    2.8480    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    0.5459   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    0.2305    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -0.7432   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    3.4064    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    1.6094    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.0508   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078   -0.2630    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -0.3550   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -3.2100    1.4784 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  6  1  0  0  0  0
  2 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07483

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$