Mrv1909 08112215492D          

 25 28  0  0  0  0            999 V2000
    2.1026   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -0.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    2.7487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -1.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 25  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16898

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC2=C(NC3=CC=C(Cl)C=C3)N=C(N=C12)N1N=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)

> <INCHI_KEY>
DVQOPNIPUIOXHU-UHFFFAOYSA-N

> <FORMULA>
C17H16ClN7

> <MOLECULAR_WEIGHT>
353.81

> <EXACT_MASS>
353.1155712

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.316257675924202e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.675838285572496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-9-methyl-9H-purin-6-amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.661095761666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.185897262951963

> <JCHEM_PKA_STRONGEST_BASIC>
2.3706899229156853

> <JCHEM_POLAR_SURFACE_AREA>
73.45

> <JCHEM_REFRACTIVITY>
98.13550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-1,3-benzodiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NS13001

$$$$