
  Mrv0541 02231216552D          

 22 23  0  0  0  0            999 V2000
   -7.5441    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    6.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    6.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044    4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839    4.5845    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.3714    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644    5.1274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492    4.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    3.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    4.3069    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0942    4.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    3.5924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0328    5.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    3.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098    5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2453    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3947    5.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
 14 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 22  1  0  0  0  0
M  CHG  2   7   1  16  -1
M  END
> <DATABASE_ID>
HMDB02666

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)

> <INCHI_KEY>
HZSAJDVWZRBGIF-UHFFFAOYSA-N

> <FORMULA>
C12H17N4O4PS

> <MOLECULAR_WEIGHT>
344.327

> <EXACT_MASS>
344.070812254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05443579082613

> <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-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-5.696316403221144

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.658998840654446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.658998840654446

> <JCHEM_PKA_STRONGEST_BASIC>
5.507552519532349

> <JCHEM_POLAR_SURFACE_AREA>
125.27000000000001

> <JCHEM_REFRACTIVITY>
83.15090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamin phosphate

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB02666

> <GENERIC_NAME>
Thiamine monophosphate

> <SYNONYMS>
Aneurin-monophosphorsaeureester; Aneurine monophosphate; Monofosfotiamina; Monophosphoric ester of thiamine; Monophosphothiamine; Monophosphothiaminum; Phosphothiaminum; Thiamin dihydrogenphosphate; Thiamin monophosphate; Thiamin phosphate; Thiamine monophosphate; Thiamine monophosphate dihydrate; Thiamine phosphate; Tiamina monofosfato; TMP

$$$$
