PP1
  Mrv0541 02231215442D          

 21 23  0  0  0  0            999 V2000
    0.1264   -1.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111   -0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384    2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  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
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01809

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)C1=NN(C2=C1C(N)=NC=N2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

> <INCHI_KEY>
ZVPDNRVYHLRXLX-UHFFFAOYSA-N

> <FORMULA>
C16H19N5

> <MOLECULAR_WEIGHT>
281.3556

> <EXACT_MASS>
281.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005098617814847777

> <JCHEM_AVERAGE_POLARIZABILITY>
31.745506998040174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.229923749666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.657382871300694

> <JCHEM_PKA_STRONGEST_BASIC>
3.7087209517644983

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
96.53090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01809

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02633

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

$$$$