Mrv0541 02241215232D          

 22 22  0  0  0  0            999 V2000
   -2.5856    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    1.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    0.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.9029    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -1.3134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081    1.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    2.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -1.0671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  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
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  CHG  2   7   1  21  -1
M  END
> <DATABASE_ID>
CHEM007657

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-]N(=O)=O.CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1

> <INCHI_KEY>
UIERGBJEBXXIGO-UHFFFAOYSA-N

> <FORMULA>
C12H17N5O4S

> <MOLECULAR_WEIGHT>
327.359

> <EXACT_MASS>
327.100124747

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.15375863746388

> <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-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-3.0974126491384126

> <ALOGPS_LOGS>
-4.09

> <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>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamine nitrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
THIAMINE MONONITRATE

> <CAS>
532-43-4

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

$$$$