HSP
  Mrv0541 02241213442D          

 17 17  0  0  0  0            999 V2000
    3.4958    0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.3844    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0766    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.0281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -0.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07925

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=FFIGWLBWBXCVHW-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.785098172931626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
278.037780792

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15O5PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(S)-(2-hydroxybenzene)sulfinyl]butyl}phosphonic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.4604851150000003

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MASS>
278.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.980242139771435

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8105586401013265

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1786943110872565

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
67.21549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(S)-2-hydroxybenzenesulfinyl]butylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID

$$$$