ASF
  Mrv0541 02241213242D          

 12 11  0  0  0  0            999 V2000
   -2.0460   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    0.1920    0.0000 S   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  4  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07387

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCS(=O)(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
GSHVAQAKBLEIEY-UHFFFAOYSA-N

> <FORMULA>
C7H14O4S

> <MOLECULAR_WEIGHT>
194.249

> <EXACT_MASS>
194.061279626

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990410614531359

> <JCHEM_AVERAGE_POLARIZABILITY>
19.78632347853825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(butane-1-sulfonyl)propanoic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.04230175133333364

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.98220743802793

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
45.02460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(BUTYLSULPHONYL)-PROPANOIC ACID

$$$$