HM2
  Mrv0541 02241213432D          

 23 25  0  0  0  0            999 V2000
    0.8731   -1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -1.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    0.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -2.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993   -0.0785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07901

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(Cl)C(NCCC2=CC=CC=C2)=NC(=N1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)

> <INCHI_KEY>
HIUOABSWQSUEGK-UHFFFAOYSA-N

> <FORMULA>
C18H17ClN4

> <MOLECULAR_WEIGHT>
324.807

> <EXACT_MASS>
324.114174271

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0019682348932154392

> <JCHEM_AVERAGE_POLARIZABILITY>
35.322572871623265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.49945261

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.938032788660372

> <JCHEM_PKA_STRONGEST_BASIC>
3.3279816873669006

> <JCHEM_POLAR_SURFACE_AREA>
50.7

> <JCHEM_REFRACTIVITY>
104.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE

$$$$