LID
  Mrv0541 02241213512D          

 28 31  0  0  0  0            999 V2000
    1.3513   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -1.5245    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.9505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    0.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -1.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.6995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  2  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08096

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(NC2=CC=CC=C2Cl)=NC2=C1N=C(NC1=C(F)C=CC=C1F)N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)

> <INCHI_KEY>
ZWKOUFZHPNIQSH-UHFFFAOYSA-N

> <FORMULA>
C19H15ClF2N6

> <MOLECULAR_WEIGHT>
400.812

> <EXACT_MASS>
400.101478627

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0021073133100450257

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38058486856571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N8-(2-chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.416275841

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.449707480081877

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.674851861390007

> <JCHEM_PKA_STRONGEST_BASIC>
1.387516108410567

> <JCHEM_POLAR_SURFACE_AREA>
67.66

> <JCHEM_REFRACTIVITY>
102.86

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM

$$$$