24865390
  -OEChem-10051721253D

 43 45  0     0  0  0  0  0  0999 V2000
    1.9847   -0.7007    0.2839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.0612    1.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    1.2137   -0.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    3.1106   -0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    3.0222    0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159   -1.7137    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    0.5810   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408   -1.1586    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.9610   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -3.0886    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    1.0971    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.0379    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.0225    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    2.4122   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538   -0.1420    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -1.2292   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.4770   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.7955    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.3788   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    0.6459    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.4412   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -2.5406   -1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -0.9304    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -1.8818    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -0.2387    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -2.3128   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -1.0541   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   -2.7169   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -3.5533    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -3.7804    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -2.9898    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    0.9277    2.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -0.8038    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -1.9682   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    3.0648   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    1.6405    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    2.5565    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    3.9823    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    1.3745    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -0.5455   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -2.3012   -2.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -3.4275   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7115   -2.8058   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  2  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08699

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(CC2=NN(C3=C2C(N)=NC=N3)C(C)(C)C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)

> <INCHI_KEY>
FYCOTGCSHZKHPR-UHFFFAOYSA-N

> <FORMULA>
C17H21N5

> <MOLECULAR_WEIGHT>
295.3821

> <EXACT_MASS>
295.179695697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00036275464576844687

> <JCHEM_AVERAGE_POLARIZABILITY>
32.933391506664734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-tert-butyl-3-[(3-methylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.162558050666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.945895652953183

> <JCHEM_PKA_STRONGEST_BASIC>
3.5633583398153115

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
101.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$