SSB
  Mrv0541 02231216312D          

 11 11  0  0  0  0            999 V2000
    0.9542    1.4318    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.6993    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    0.6472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3807    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    1.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    0.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02871

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCC)CC[S@@](=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10+/m0/s1

> <INCHI_KEY>
InChIKey=QVVQIIIFHZDBDL-WCBMZHEXSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.867709362633594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
160.092185824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S)-3-butyl-1$l^{4}-thiolan-1-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.000989076

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
160.277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3981373089152305

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.48539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-3-butyl-1$l^{4}-thiolan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Butylthiolane 1-Oxide

$$$$