Mrv1718003121811402D          

 19 19  0  0  0  0            999 V2000
   -3.7177   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -1.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -0.5039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3677   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.4941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -0.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    1.4941    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 18  1  0  0  0  0
M  CHG  2   6   1  19  -1
M  END
> <DATABASE_ID>
DBSALT002650

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1

> <INCHI_KEY>
MYVIATVLJGTBFV-UHFFFAOYSA-M

> <FORMULA>
C12H17ClN4OS

> <MOLECULAR_WEIGHT>
300.808

> <EXACT_MASS>
300.081159583

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.167285420515515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-3.0974126491384126

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.25564694993423

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.504603864011504

> <JCHEM_PKA_STRONGEST_BASIC>
5.5375484421713

> <JCHEM_POLAR_SURFACE_AREA>
75.91

> <JCHEM_REFRACTIVITY>
73.39970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiamina

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002650

> <NAME>
Thiamine chloride

> <DRUG_DRUGBANK_ID>
DB00152

> <DRUG_NAME>
Thiamine

> <CAS_NUMBER>
59-43-8

> <UNII>
X66NSO3N35

$$$$