CK5
  Mrv0541 02231217442D          

 21 23  0  0  0  0            999 V2000
    0.5103    3.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    2.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -0.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -2.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -2.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872   -3.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04518

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC(C)=C(S1)C1=NC(NC2=CC=CC(O)=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)

> <INCHI_KEY>
JJDRRZFRTKZLFT-UHFFFAOYSA-N

> <FORMULA>
C15H14N4OS

> <MOLECULAR_WEIGHT>
298.363

> <EXACT_MASS>
298.08883178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002288009651488306

> <JCHEM_AVERAGE_POLARIZABILITY>
31.42311572878556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.8078913859999997

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.654055483778556

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630307566940651

> <JCHEM_PKA_STRONGEST_BASIC>
2.6456172459858838

> <JCHEM_POLAR_SURFACE_AREA>
70.93

> <JCHEM_REFRACTIVITY>
81.92429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04518

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamino]-Phenol

$$$$