135908617
  -OEChem-12152013173D

 40 43  0     0  0  0  0  0  0999 V2000
    4.5358    2.6457    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -4.4257    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.7090    0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.6560    0.6699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -0.4145   -0.6371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -2.4579   -0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    1.9266   -1.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    0.6891   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    1.3697    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.7109   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    2.7449    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    2.1245   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210   -1.1579   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -2.4813    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -2.7389    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.1042   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -3.2434    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -0.4751   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460    0.7027   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.4879    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.6010    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    2.9844   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    2.8766    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.2517   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.7522    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    1.4573    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    0.3276   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805    0.0513   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    3.1834    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918    3.4296    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    2.7956   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    2.1136   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125   -3.6592    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -2.9092   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -1.1935   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.1461   -2.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.5115    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.4747    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    3.9569   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    3.7585    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 29  1  0  0  0  0
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 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)

> <INCHI_KEY>
BZTIJCSHNVZMES-UHFFFAOYSA-N

> <FORMULA>
C16H17N5O2

> <MOLECULAR_WEIGHT>
311.345

> <EXACT_MASS>
311.138224807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007115259694849334

> <JCHEM_AVERAGE_POLARIZABILITY>
32.09404877633158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(oxan-4-yl)-6-[(pyridin-2-yl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.254295382333333

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.13029281004787

> <JCHEM_PKA_STRONGEST_BASIC>
3.3774229530615205

> <JCHEM_POLAR_SURFACE_AREA>
81.40000000000002

> <JCHEM_REFRACTIVITY>
96.21509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$