CK2
  Mrv0541 02231215572D          

 14 15  0  0  0  0            999 V2000
   -0.4608    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    1.0714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -0.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -1.7155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -0.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02091

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C)=C(S1)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)

> <INCHI_KEY>
CTFDMGIBHFQWKB-UHFFFAOYSA-N

> <FORMULA>
C9H10N4S

> <MOLECULAR_WEIGHT>
206.267

> <EXACT_MASS>
206.06261703

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013730338475399255

> <JCHEM_AVERAGE_POLARIZABILITY>
21.534357628305504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.8426049783333331

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.35930563498738

> <JCHEM_PKA_STRONGEST_BASIC>
3.2899061017416122

> <JCHEM_POLAR_SURFACE_AREA>
64.69

> <JCHEM_REFRACTIVITY>
56.157599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02091

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00925

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine

$$$$