787
  Mrv0541 02231215002D          

 16 17  0  0  0  0            999 V2000
    6.0807    0.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.2422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00787

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(COCCO)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)

> <INCHI_KEY>
InChIKey=MKUXAQIIEYXACX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.50793372513306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
225.086189243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N5O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.0319567660000002

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
225.2046

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.11725876431052

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.986608032207476

> <JCHEM_PKA_STRONGEST_BASIC>
2.6261777857739976

> <JCHEM_POLAR_SURFACE_AREA>
114.75999999999999

> <JCHEM_REFRACTIVITY>
54.6334

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aciclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00787

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aciclovir

> <SYNONYMS>
Acycloguanosine; Acyclovir

> <BRANDS>
Sitavig; Zovir; Zovirax

> <SALTS>
Aciclovir Sodium 

$$$$