VGG
  Mrv0541 02241214162D          

 22 24  0  0  0  0            999 V2000
   -1.1704    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    2.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.3689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    1.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.6337    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08699

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)

> <INCHI_KEY>
FYCOTGCSHZKHPR-UHFFFAOYSA-N

> <FORMULA>
C17H21N5

> <MOLECULAR_WEIGHT>
295.3821

> <EXACT_MASS>
295.179695697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00036275464576844687

> <JCHEM_AVERAGE_POLARIZABILITY>
32.933391506664734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.162558050666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.945895652953183

> <JCHEM_PKA_STRONGEST_BASIC>
3.5633583398153115

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
101.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08699

> <DRUG_GROUPS>
experimental

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

$$$$