7IG
  Mrv0541 02241213182D          

 26 28  0  0  0  0            999 V2000
    2.5927   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -2.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -2.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -2.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.7061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    4.0061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    1.5311    0.0000 F   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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07244

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(NCC2=CC(F)=CC(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)

> <INCHI_KEY>
SRRWXMSVQYQCRX-UHFFFAOYSA-N

> <FORMULA>
C19H19F2N5

> <MOLECULAR_WEIGHT>
355.3845

> <EXACT_MASS>
355.160852043

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9842820102579292

> <JCHEM_AVERAGE_POLARIZABILITY>
36.589174406138376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.626913595333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.358275253512062

> <JCHEM_PKA_STRONGEST_BASIC>
7.792707011248216

> <JCHEM_POLAR_SURFACE_AREA>
89.85

> <JCHEM_REFRACTIVITY>
101.9764

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE

$$$$