5289228
  -OEChem-10051720223D

 44 46  0     0  0  0  0  0  0999 V2000
    4.8098    0.2237   -1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    0.4313    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333   -1.1307    0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -0.7989    0.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -3.0864   -0.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -3.9193   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    1.7220    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    0.1160    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    2.6494   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.6663    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.0861    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -1.6315   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    3.9977    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    0.5254    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -2.8808   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    4.9405   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    0.6380   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -0.0770    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -2.0480   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    0.1248   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -0.5901    1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.4890    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543    0.8632   -2.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002    1.5262    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    2.1703    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    2.1789   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987    2.8042   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    1.4457    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.9749    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    3.8505    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327    4.4624    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    5.8980   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    5.1349   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    4.5192   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.1230   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.1612    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -2.2481   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -1.0687    2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -0.8906    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -4.8179   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -3.7680   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    1.9133   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    0.3091   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.8537   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 19  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  2  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
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 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03809

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCN1C(CC2=CC=CC(OC)=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)

> <INCHI_KEY>
BWLWUGBHOXIUBP-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O

> <MOLECULAR_WEIGHT>
311.3815

> <EXACT_MASS>
311.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0047736009308185

> <JCHEM_AVERAGE_POLARIZABILITY>
34.488126519116165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-butyl-8-[(3-methoxyphenyl)methyl]-9H-purin-6-amine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.816295635

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.560569541220673

> <JCHEM_PKA_STRONGEST_BASIC>
3.7077788742801294

> <JCHEM_POLAR_SURFACE_AREA>
78.85000000000001

> <JCHEM_REFRACTIVITY>
90.99539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$