657095
  -OEChem-10051720353D

 38 40  0     0  0  0  0  0  0999 V2000
    4.6276   -0.6777    1.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.7972   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -1.3167   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    1.3019    0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    3.1736    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    2.8772   -0.0954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -1.7346    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.5358    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.4546   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -1.5523    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -3.2288   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.9673   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -0.2199   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -0.3473   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    2.3408   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.4513    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.3664   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    2.6104    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -0.5752    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.4903   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4576   -0.5948   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837   -0.4609   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -1.5228   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -2.1781   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -0.5582    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -2.2774    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.6948    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -3.4462   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -3.5144    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537   -3.8808    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.4360    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.2855   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    3.3053    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    2.2820   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    3.8818   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -0.5052   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357   -0.6912   -0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508   -0.6466    2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  2  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CPLGZXQPPYRNRC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$