20039
  -OEChem-05082315393D

 30 32  0     1  0  0  0  0  0999 V2000
   -2.2960   -0.1172   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    1.1905   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -0.0653   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    1.7523    0.4245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -1.6384   -0.5171 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.5868   -0.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    1.7086    0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.9135   -0.2469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7136   -1.5909    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.7774    1.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -0.3591    0.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3255    0.8838    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.4336   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    1.2557    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.7074    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.6016    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.6177   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.6528   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0255   -2.6162    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701   -1.6464    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -1.3392    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.0965    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -1.1834   -0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    1.7491    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    0.7296    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    1.8057    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    1.3185   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -2.5535   -0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    2.5965    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.6067    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17756

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@H]3CC[C@@H](CO)O3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1

> <INCHI_KEY>
WVXRAFOPTSTNLL-NKWVEPMBSA-N

> <FORMULA>
C10H13N5O2

> <MOLECULAR_WEIGHT>
235.247

> <EXACT_MASS>
235.106924679

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990262582970132

> <JCHEM_AVERAGE_POLARIZABILITY>
23.392193040405864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methanol

> <JCHEM_LOGP>
-0.48167304366666724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
99.08000000000001

> <JCHEM_REFRACTIVITY>
60.89100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dideoxyadenosine

> <JCHEM_VEBER_RULE>
0

$$$$