
  Mrv0541 02241222362D          

 22 23  0  0  0  0            999 V2000
   -0.6867   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -2.3173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -1.0799    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5350    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    0.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    0.7614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849    0.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  2  0  0  0  0
 12 16  1  0  0  0  0
 16 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 19  2  0  0  0  0
 21 22  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=C(N)N=C(C)N=C1

> <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_AVERAGE_POLARIZABILITY>
32.87346288554097

> <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>
-5.696316403221144

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.712600648962839

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.658998840654446

> <JCHEM_PKA_STRONGEST_BASIC>
5.507552519532349

> <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

$$$$
