KS5
  Mrv0541 02241213492D          

 23 26  0  0  0  0            999 V2000
   -2.7322    0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    0.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.7676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3447    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    1.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08054

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)

> <INCHI_KEY>
GEZALMMCQYDFML-UHFFFAOYSA-N

> <FORMULA>
C17H16N6

> <MOLECULAR_WEIGHT>
304.3491

> <EXACT_MASS>
304.143644542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002267302024362239

> <JCHEM_AVERAGE_POLARIZABILITY>
33.070171924938904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.593580347333334

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.664412396479506

> <JCHEM_PKA_STRONGEST_BASIC>
4.381465873371936

> <JCHEM_POLAR_SURFACE_AREA>
82.51

> <JCHEM_REFRACTIVITY>
100.7728

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

$$$$