Mrv0541 08221311422D          

 17 17  0  0  0  0            999 V2000
   -3.1305    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    0.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -1.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    1.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360   -0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950   -0.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    0.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449   -0.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    0.9582    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6314    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  3  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  1  1  0  0  0  0
 15  7  1  0  0  0  0
 16  2  1  0  0  0  0
 16  4  1  0  0  0  0
M  CHG  2  15  -1  17   1
M  END
> <DATABASE_ID>
DBSALT000004

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OCCOCN1C=NC2=C1NC(=N)N=C2[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N5O3.Na/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);/q;+1/p-1

> <INCHI_KEY>
RMLUKZWYIKEASN-UHFFFAOYSA-M

> <FORMULA>
C8H10N5NaO3

> <MOLECULAR_WEIGHT>
247.1865

> <EXACT_MASS>
247.068133886

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013556881981763053

> <JCHEM_AVERAGE_POLARIZABILITY>
21.161775089007953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 9-[(2-hydroxyethoxy)methyl]-2-imino-3,9-dihydro-2H-purin-6-olate

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-2.500700613119649

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.632916031295121

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.351053428565933

> <JCHEM_PKA_STRONGEST_BASIC>
20.40202909348786

> <JCHEM_POLAR_SURFACE_AREA>
118.58000000000001

> <JCHEM_REFRACTIVITY>
76.19820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000004

> <NAME>
Acyclovir sodium

> <DRUG_DRUGBANK_ID>
DB00787

> <DRUG_NAME>
Acyclovir

> <CAS_NUMBER>
69657-51-8

> <UNII>
927L42J563

$$$$