Mrv1652305012018422D          

 22 23  0  0  0  0            999 V2000
    1.3791    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -0.0455    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -0.8203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.0357    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8052    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -1.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  2  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 22  2  0  0  0  0
  1 18  1  0  0  0  0
 19  3  1  0  0  0  0
 21  6  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
M2MDB000462

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(CCOP(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)/p+1

> <INCHI_KEY>
HZSAJDVWZRBGIF-UHFFFAOYSA-O

> <FORMULA>
C12H18N4O4PS

> <MOLECULAR_WEIGHT>
345.334

> <EXACT_MASS>
345.078637286

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.5906471213632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-5.696316403219863

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.712600648963036

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6589988406382288

> <JCHEM_PKA_STRONGEST_BASIC>
5.507552519532389

> <JCHEM_POLAR_SURFACE_AREA>
122.44

> <JCHEM_REFRACTIVITY>
84.27259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamin monophosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB02666

> <GENERIC_NAME>
Thiamine monophosphate

$$$$