Mrv1909 01142019392D          

 23 24  0  0  0  0            999 V2000
    2.9747   -2.0410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -3.3438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -1.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -4.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -3.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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>
QCWGBMWYLYKEIU-UHFFFAOYSA-N

> <FORMULA>
C18H25NO3S

> <MOLECULAR_WEIGHT>
335.461

> <EXACT_MASS>
335.155514361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13384586262156417

> <JCHEM_AVERAGE_POLARIZABILITY>
38.643899379431815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.179594220842714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8107444835259859

> <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>
uhdbt

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04799

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Hydroxy-5-undecyl-4,7-benzothiazoledione

> <SYNONYMS>
5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole; 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione; 6-Hydroxy-5-undecyl-4,7-benzothiazoledione; UHDBT

$$$$