60961
  -OEChem-10241721463D

 32 34  0     1  0  0  0  0  0999 V2000
    1.9998   -0.5205   -0.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.2652    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    2.1355   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.6031   -0.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.2591   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -1.8913    0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.5466   -0.5513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    0.8118   -0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.4234    0.4295 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    0.9876    0.8516 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    0.4149   -0.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1742    1.0172    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3045   -0.2641   -0.3829 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7054   -1.4672    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.2870   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -1.5695    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -0.7403    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.4420    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    1.7148   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    0.3255    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    1.1833   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.0958    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.1521   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.6864    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.3126    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.8579    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.0980   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627   -2.2408    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -2.7275   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    2.7078   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -2.3596    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6254   -1.1820    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 12  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 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  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 21  1  0  0  0  0
 12 13  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 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
OIRDTQYFTABQOQ-KQYNXXCUSA-N

> <FORMULA>
C10H13N5O4

> <MOLECULAR_WEIGHT>
267.2413

> <EXACT_MASS>
267.096753929

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.28306076008305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-2.0909638716666668

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891216626643672

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003276007061

> <JCHEM_PKA_STRONGEST_BASIC>
3.938763097294345

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
63.1956

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine

> <JCHEM_VEBER_RULE>
0

$$$$