Mrv1909 11281918492D          

 22 22  0  0  0  0            999 V2000
   -1.6205    0.0294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752    0.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -1.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -1.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991   -0.4469    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8435   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -0.6402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1645    0.3504    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5  8  1  0  0  0  0
 15 17  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  CHG  4   1   1  19   1  21  -1  22  -1
M  END
> <DATABASE_ID>
DBSALT001495

> <DATABASE_NAME>
drugbank

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

> <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_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.11888119886331

> <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>
19.80502643991047

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.504706370235992

> <JCHEM_PKA_STRONGEST_BASIC>
5.537548442171314

> <JCHEM_POLAR_SURFACE_AREA>
75.91

> <JCHEM_REFRACTIVITY>
73.39970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ramipril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001495

> <NAME>
Thiamine mononitrate

> <DRUG_DRUGBANK_ID>
DB00152

> <DRUG_NAME>
Thiamine

> <CAS_NUMBER>
532-43-4

> <UNII>
8K0I04919X

$$$$