ABJ
  Mrv0541 02241213222D          

 20 22  0  0  0  0            999 V2000
   24.2880    9.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7360    9.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9290    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9909    8.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5060    7.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7756    8.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4900    8.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2045    8.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2045    7.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4900    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4900    6.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7756    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9909    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7360    6.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2880    5.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9290    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6741    5.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2261    4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0331    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5851    4.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07335

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)

> <INCHI_KEY>
MWYBBCLGEHZSCP-UHFFFAOYSA-N

> <FORMULA>
C14H15N5O

> <MOLECULAR_WEIGHT>
269.3018

> <EXACT_MASS>
269.127660127

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0023606764230582793

> <JCHEM_AVERAGE_POLARIZABILITY>
28.511658704385912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.1323603703333336

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.665025941003545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535606287615074

> <JCHEM_PKA_STRONGEST_BASIC>
3.736912110568811

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
88.8324

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07335

> <DRUG_GROUPS>
experimental

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

$$$$