5273534
  -OEChem-05032311263D

 31 33  0     1  0  0  0  0  0999 V2000
    1.9896   -0.5163   -0.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    2.2704    1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    2.1570   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -2.5769   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716   -1.3945    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -0.2751   -0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.5724    0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    1.5144   -0.5498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.7846   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    0.9969    0.8479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1503    1.0403    0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0384    0.4114   -0.3933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2927   -0.2433   -0.3843 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7084   -1.4381    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    0.2553   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -0.7663    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.8648    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -0.4678    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.6850   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.3371    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    1.1303    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    1.1747   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819   -0.1276   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.6618    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -1.2710    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    2.8617    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    2.1283   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.8672    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -2.7123   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    2.6775   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.9277    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1N=CC2=C1N=CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6+,7-,10-/m1/s1

> <INCHI_KEY>
KFQUAMTWOJHPEJ-DAGMQNCNSA-N

> <FORMULA>
C10H12N4O5

> <MOLECULAR_WEIGHT>
268.229

> <EXACT_MASS>
268.080769502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12676214107347886

> <JCHEM_AVERAGE_POLARIZABILITY>
24.437086713462456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

> <JCHEM_LOGP>
-2.5417343476666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
129.2

> <JCHEM_REFRACTIVITY>
72.75569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
allopurinol riboside

> <JCHEM_VEBER_RULE>
0

$$$$