24905143
  -OEChem-10051721003D

 35 37  0     0  0  0  0  0  0999 V2000
    4.4701    0.4778   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    0.9810   -0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    1.4035    0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -1.0814   -0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -3.0357   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -2.8682    0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    1.9496   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.3761   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -0.8784    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695    0.2666    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    2.8495   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    2.7854    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    0.3159    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.2619    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.3727   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    0.3089    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.4063   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.4227   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    0.3587    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2818    0.4156    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.3932   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    3.4673   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    3.5202   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907    2.2511   -2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    3.4007    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    2.1411    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    3.4548    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    0.3781   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.2647    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673   -3.0554   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5066   -2.3178    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -3.8775    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.4541    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    0.4741   -2.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0  0  0  0
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  4  8  2  0  0  0  0
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  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
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  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 23  1  0  0  0  0
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 12 25  1  0  0  0  0
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 15 28  1  0  0  0  0
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 19 31  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$