1400
  -OEChem-10051719423D

 40 42  0     0  0  0  0  0  0999 V2000
    1.7722   -0.8164    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481   -1.3220    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    1.2699   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    3.1608   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    2.8921    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.7679    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741    0.5163   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829   -1.5414    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -1.5517   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -3.2584    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    0.9634   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -0.3263   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    2.3401   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.3797   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307   -0.3790    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.5829   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.4866   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.4860    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -0.6548    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -2.2770    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -0.5530    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -1.6342    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -0.5614   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -2.2849   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -1.6557   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -3.9211    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -3.4997    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -3.5066   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -0.3384   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.3371    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    3.2685   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521   -0.5257   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -0.5245    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.3060    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    3.8984    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    0.3411    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -1.2017   -0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2576   -1.2020    0.8803 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 36  1  0  0  0  0
  5 37  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  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  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01809

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)C1=NN(C2=C1C(N)=NC=N2)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)

> <INCHI_KEY>
ZVPDNRVYHLRXLX-UHFFFAOYSA-N

> <FORMULA>
C16H19N5

> <MOLECULAR_WEIGHT>
281.3556

> <EXACT_MASS>
281.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005098617814847777

> <JCHEM_AVERAGE_POLARIZABILITY>
31.745506998040174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.229923749666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.657382871300694

> <JCHEM_PKA_STRONGEST_BASIC>
3.7087209517644983

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
96.53090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$