UHD
  Mrv0541 02231217552D          

 23 24  0  0  0  0            999 V2000
   -3.2266   -2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -2.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -1.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.3558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04799

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCC1=C(O)C(=O)C2=C(N=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3

> <INCHI_KEY>
InChIKey=QCWGBMWYLYKEIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.643899379431915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.155514361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.993979934666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
335.461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.879558032478762

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8107082977384225

> <JCHEM_POLAR_SURFACE_AREA>
67.25999999999999

> <JCHEM_REFRACTIVITY>
93.13819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04799

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole

$$$$