8MR
  Mrv0541 02241213192D          

 20 20  0  0  0  0            999 V2000
   -1.3926   -2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -1.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -1.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    1.3486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.1736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0363    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    2.1736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    3.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926    3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071    3.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    3.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  1  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07285

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(O)=O)(C(F)F)S(=O)(=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1

> <INCHI_KEY>
OBQLOVWIRUXBAW-SECBINFHSA-N

> <FORMULA>
C11H12F2O5S

> <MOLECULAR_WEIGHT>
294.272

> <EXACT_MASS>
294.037350594

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997145460194554

> <JCHEM_AVERAGE_POLARIZABILITY>
24.9927039158588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.2013603870000005

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.971731009165852

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.45582248357049

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849477161549661

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
61.16660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07285

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID

$$$$