RB1
  Mrv0541 02241214062D          

 22 24  0  0  0  0            999 V2000
   -0.9286    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    1.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.6655    0.0000 O   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  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  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>
DB08461

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)N1N=C(CC2=CC(O)=CC=C2)C2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)

> <INCHI_KEY>
QMAIQPBRCNEJAT-UHFFFAOYSA-N

> <FORMULA>
C16H19N5O

> <MOLECULAR_WEIGHT>
297.355

> <EXACT_MASS>
297.158960255

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006798591271048818

> <JCHEM_AVERAGE_POLARIZABILITY>
31.776509681575078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.345571339666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.945911989229476

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.98152952336827

> <JCHEM_PKA_STRONGEST_BASIC>
3.5630174441541023

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
98.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08461

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL

$$$$