K10
  Mrv0541 02241213482D          

 23 25  0  0  0  0            999 V2000
    0.9702    1.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -1.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -0.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -2.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8723    2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08035

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C)C(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)

> <INCHI_KEY>
QUPXEJURIFFVSX-UHFFFAOYSA-N

> <FORMULA>
C18H23N5

> <MOLECULAR_WEIGHT>
309.4087

> <EXACT_MASS>
309.195345761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003624838863536303

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98506988513527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.67597944

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.945775263838165

> <JCHEM_PKA_STRONGEST_BASIC>
3.5630165328734518

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
106.12129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08035

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE

$$$$