124088
  -OEChem-10061700073D

 30 32  0     1  0  0  0  0  0999 V2000
   -2.1746   -0.8223   -0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.2739    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    0.8016   -0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.0273    0.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201    1.9887    0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -1.4181   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -0.0733   -0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    2.3135   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -2.4088   -0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.0398    0.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1831   -1.0250    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.5644   -0.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0990   -0.2405    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191    1.3316    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257    0.5941   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773    1.0184    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    1.0783   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.2328   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -2.0139    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -2.0374    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -0.5814    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -1.4705   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.7835    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    0.3915   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    1.5134   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142    1.5490   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    3.1743    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    2.3307   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -2.3368   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -3.3066   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-2-17-5(1-16)18-4/h3-5,16H,1-2H2,(H4,10,11,13,14)/t4-,5-/m1/s1

> <INCHI_KEY>
RLAHNGKRJJEIJL-RFZPGFLSSA-N

> <FORMULA>
C9H12N6O3

> <MOLECULAR_WEIGHT>
252.234

> <EXACT_MASS>
252.09708827

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.97007211597388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,4R)-4-(2,6-diamino-9H-purin-9-yl)-1,3-dioxolan-2-yl]methanol

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.7612984276666667

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.80254238523549

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.852204806281435

> <JCHEM_PKA_STRONGEST_BASIC>
5.808787499844089

> <JCHEM_POLAR_SURFACE_AREA>
134.33

> <JCHEM_REFRACTIVITY>
62.02790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amdoxovir

> <JCHEM_VEBER_RULE>
0

$$$$