152
  Mrv0541 02231214282D          

 18 19  0  0  0  0            999 V2000
    1.9050    0.8501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    2.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.4194    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7465   -2.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -1.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465   -1.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1754   -2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB00152

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4OS/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)/q+1

> <INCHI_KEY>
InChIKey=JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.144123736361827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.112306876

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C12H17N4OS

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-3.0974126491384126

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
265.355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.255646949944182

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.504603864004356

> <JCHEM_PKA_STRONGEST_BASIC>
5.537548442171222

> <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>
thiamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00152

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
Thiamine

> <SYNONYMS>
Aneurin; Antiberiberi factor; Thiamin; thiamine(1+); thiamine(1+) ion; thiaminium; Vitamin B1

> <BRANDS>
Betalin S; Betaxin; Biamine

> <SALTS>
Thiamine Hydrochloride

$$$$