Mrv1572003311619002D          

 21 22  0  0  0  0            999 V2000
    0.6454    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    0.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524    1.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6454    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    2.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -0.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0757   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4793   -1.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6454   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -2.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    0.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
 12  4  1  1  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  2  0  0  0  0
 13 12  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 20 13  2  0  0  0  0
 15 14  1  0  0  0  0
 14 18  1  1  0  0  0
 16 15  1  0  0  0  0
 15 17  1  6  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001748

> <DATABASE_NAME>
drugbank

> <SMILES>
O.NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)C2=C)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7-,8-;/m0./s1

> <INCHI_KEY>
YXPVEXCTPGULBZ-WQYNNSOESA-N

> <FORMULA>
C12H17N5O4

> <MOLECULAR_WEIGHT>
295.299

> <EXACT_MASS>
295.128054047

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.288996768062635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-1H-purin-6-one hydrate

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.9622699730000004

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.64250536922557

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.16697701827361

> <JCHEM_PKA_STRONGEST_BASIC>
0.6370277272198512

> <JCHEM_POLAR_SURFACE_AREA>
125.76

> <JCHEM_REFRACTIVITY>
71.4342

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
entecavir (anhydrous) hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001748

> <NAME>
Entecavir monohydrate

> <DRUG_DRUGBANK_ID>
DB00442

> <DRUG_NAME>
Entecavir

> <CAS_NUMBER>
209216-23-9

> <UNII>
5968Y6H45M

$$$$