Mrv1909 11111921542D          

 26 28  0  0  0  0            999 V2000
   -1.6365    3.5062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353    1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08325

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCO)C1=NC(N([H])C2=CC(Cl)=CC=C2)=C2N=CN(C(C)C)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)

> <INCHI_KEY>
XZEFMZCNXDQXOZ-UHFFFAOYSA-N

> <FORMULA>
C16H19ClN6O

> <MOLECULAR_WEIGHT>
346.815

> <EXACT_MASS>
346.130886967

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.77925443929864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.800404858

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.22904027207899

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.112779683438113

> <JCHEM_PKA_STRONGEST_BASIC>
3.896292176387588

> <JCHEM_POLAR_SURFACE_AREA>
87.89

> <JCHEM_REFRACTIVITY>
95.6861

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)ethanol

> <SYNONYMS>
2-(2-Hydroxyethylamino)-6-(3-chloroanilino)-9-isopropylpurine

$$$$