TH1
  Mrv0541 02231216482D          

 26 28  0  0  0  0            999 V2000
   -1.3879   -0.8717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8004   -1.5862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3879   -2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -1.5862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379   -2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -0.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8629   -0.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8004   -0.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -1.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.5391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -1.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -2.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  1  0  0  0
  1 22  1  6  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 23  1  1  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 24  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 25  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 26  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03250

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NC3=CC(C)=CC=C3S2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
WGJFWQVWYRZPEP-KABOQKQYSA-N

> <FORMULA>
C14H17NO5S

> <MOLECULAR_WEIGHT>
311.353

> <EXACT_MASS>
311.082743349

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.665058979701005e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.83384608499683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.09492791933333347

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.339761311897039

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.458929540611996

> <JCHEM_PKA_STRONGEST_BASIC>
1.6372557755666513

> <JCHEM_POLAR_SURFACE_AREA>
103.04

> <JCHEM_REFRACTIVITY>
74.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03250

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03046

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole

$$$$