DBT
  Mrv0541 02241213332D          

 19 20  0  0  0  0            999 V2000
   -2.1900    1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -1.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -1.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  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
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07636

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC1=C(O)C(=O)C2=C(N=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,17H,2-7H2,1H3

> <INCHI_KEY>
InChIKey=CAPIRLKYURUNFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.108539363176853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
279.092914105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-heptyl-6-hydroxy-4,7-dihydro-1,3-benzothiazole-4,7-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.2157052746666666

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
279.355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9332299833274895

> <JCHEM_PKA_STRONGEST_BASIC>
-0.810708292408847

> <JCHEM_POLAR_SURFACE_AREA>
67.25999999999999

> <JCHEM_REFRACTIVITY>
74.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE

$$$$