AB3
  Mrv0541 02231217422D          

 21 23  0  0  0  0            999 V2000
   -0.4921    2.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    1.1530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    0.4856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    0.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -1.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -2.9773    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  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  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
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04463

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)

> <INCHI_KEY>
CPLGZXQPPYRNRC-UHFFFAOYSA-N

> <FORMULA>
C15H17N5O

> <MOLECULAR_WEIGHT>
283.3284

> <EXACT_MASS>
283.143310191

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0024037947780562586

> <JCHEM_AVERAGE_POLARIZABILITY>
30.349636924832687

> <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}phenol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.4129370386666666

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.6576112385146

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535524951998234

> <JCHEM_PKA_STRONGEST_BASIC>
3.701496755068404

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
93.4706

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04463

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-Amino-1-Tert-Butyl-1h-Pyrazolo[3,4-D]Pyrimidin-3-Yl)Phenol

$$$$