Mrv1652310211600442D          

 19 21  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
    2.6378    0.9521    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    1.2583   -2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -3.2596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1487   -2.5245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6359   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074   -1.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -4.6573    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12531

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2C[C@H](CO)[C@H]2CO)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1

> <INCHI_KEY>
GWFOVSGRNGAGDL-FSDSQADBSA-N

> <FORMULA>
C11H15N5O3

> <MOLECULAR_WEIGHT>
265.273

> <EXACT_MASS>
265.117489363

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
26.096534143895386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-2.1143126406666664

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.124089553899633

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.168571993655075

> <JCHEM_PKA_STRONGEST_BASIC>
0.6688502044912628

> <JCHEM_POLAR_SURFACE_AREA>
125.76

> <JCHEM_REFRACTIVITY>
67.4355

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12531

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lobucavir

> <SYNONYMS>
Lobucavir

$$$$