Mrv1652311131908262D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
 18  7  1  0  0  0  0
 11 10  1  0  0  0  0
 18 10  2  0  0  0  0
 11 14  1  0  0  0  0
 14 12  2  0  0  0  0
 12 18  1  0  0  0  0
 12 13  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
M  CHG  1  18   1
M  END
> <DATABASE_ID>
YMDB00220

> <DATABASE_NAME>
YMDB

> <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>
JZRWCGZRTZMZEH-UHFFFAOYSA-N

> <FORMULA>
C12H17N4OS

> <MOLECULAR_WEIGHT>
265.355

> <EXACT_MASS>
265.112306876

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.144123736165753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <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_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>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00220

> <GENERIC_NAME>
Thiamine

> <SYNONYMS>
Aneurin; Antiberiberi factor; Apate drops; Beatine; Bedome; Begiolan; Benerva; Bequin; Berin; Betalin s; Betaxin; Bethiazine; Beuion; Bevitex; Bevitine; Bewon; Biamine; Bithiamin; Biuno; Bivatin; Bivita; Cernevit-12; Clotiamina; Eskapen; Eskaphen; Hybee; Lixa-beta; Metabolin; Slowten; THD; Thiadoxine; Thiamin; Thiaminal; Thiaminium; Thiamol; Thiavit; Tiamidon; Tiaminal; Trophite; Vetalin S; VIB; Vinothiam; Vitamin B1; Vitaneuron

$$$$