CK8
  Mrv0541 02241213302D          

 23 25  0  0  0  0            999 V2000
   -2.5206    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    1.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936   -1.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -1.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -1.1771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    1.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07562

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=C(NC2=NC(=CC=N2)C2=C(C)N=C(C)S2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)

> <INCHI_KEY>
FGGSNQOBRJVAKL-UHFFFAOYSA-N

> <FORMULA>
C17H19N5S

> <MOLECULAR_WEIGHT>
325.431

> <EXACT_MASS>
325.136116323

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0662686466310223

> <JCHEM_AVERAGE_POLARIZABILITY>
35.99924573593101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N1,N1-dimethylbenzene-1,4-diamine

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.219500566333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.566528175019123

> <JCHEM_PKA_STRONGEST_BASIC>
5.850867997619316

> <JCHEM_POLAR_SURFACE_AREA>
53.940000000000005

> <JCHEM_REFRACTIVITY>
94.37199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07562

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE

$$$$