CK6
  Mrv0541 02231217392D          

 22 24  0  0  0  0            999 V2000
    0.9146    0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -1.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -2.6372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472   -1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -1.9698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    3.1468    0.0000 O   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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04407

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC1=NC(C)=C(S1)C1=CC=NC(NC2=CC=C(O)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)

> <INCHI_KEY>
OTMLAWRVLMYMDF-UHFFFAOYSA-N

> <FORMULA>
C15H15N5OS

> <MOLECULAR_WEIGHT>
313.378

> <EXACT_MASS>
313.099730817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00045162930922560985

> <JCHEM_AVERAGE_POLARIZABILITY>
32.88247311666531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)phenol

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.8418547876666667

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.666984821615891

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.231540794388996

> <JCHEM_PKA_STRONGEST_BASIC>
2.987601047233465

> <JCHEM_POLAR_SURFACE_AREA>
82.96000000000001

> <JCHEM_REFRACTIVITY>
87.1507

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04407

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

$$$$