Mrv1652305221920122D          

 19 19  0  0  0  0            999 V2000
   -1.8182   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    2.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.1753    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.4448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
M  CHG  2  16   1  19  -1
M  END
> <DATABASE_ID>
FDB006415

> <DATABASE_NAME>
foodb

> <SMILES>
[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N

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

> <INCHI_KEY>
MYVIATVLJGTBFV-UHFFFAOYSA-M

> <FORMULA>
C12H17ClN4OS

> <MOLECULAR_WEIGHT>
300.808

> <EXACT_MASS>
300.081159583

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.09003819938581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-hydroxyethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-3.831396973138412

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.252591931637426

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.35818631653136

> <JCHEM_PKA_STRONGEST_BASIC>
2.142301599938134

> <JCHEM_POLAR_SURFACE_AREA>
72.35000000000001

> <JCHEM_REFRACTIVITY>
82.17669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-amin chloride

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB006415

> <GENERIC_NAME>
Oryzenin

$$$$