Mrv1652306131722012D          

 18 20  0  0  1  0            999 V2000
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06619

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06619

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Amdoxovir

> <SYNONYMS>
Amdoxovir; beta-D-2,6-Diaminopurine-dioxolane; DAPD

$$$$