Mrv0541 02241220262D          

 20 19  0  0  0  0            999 V2000
   -2.4628    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    1.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471    0.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -0.9030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4113   -0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -1.3135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -2.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -2.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.6418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -2.2165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.9030    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2   7   1  20  -1
M  END
> <DATABASE_ID>
DBSALT000205

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1

> <INCHI_KEY>
DPJRMOMPQZCRJU-UHFFFAOYSA-M

> <FORMULA>
C12H18Cl2N4OS

> <MOLECULAR_WEIGHT>
337.269

> <EXACT_MASS>
336.057837322

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2557868543858735

> <JCHEM_AVERAGE_POLARIZABILITY>
28.153758637463866

> <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 hydrochloride chloride

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-3.0974126491384126

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.80502643991047

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.504706370235992

> <JCHEM_PKA_STRONGEST_BASIC>
5.537548442171314

> <JCHEM_POLAR_SURFACE_AREA>
75.91

> <JCHEM_REFRACTIVITY>
73.39970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000205

> <NAME>
Thiamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00152

> <DRUG_NAME>
Thiamine

> <CAS_NUMBER>
67-03-8

> <UNII>
M572600E5P

$$$$