Mrv0541 08221314192D          

 19 19  0  0  0  0            999 V2000
   -2.8223    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -1.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    0.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -0.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -1.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    1.0920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3934    0.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  8  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
M  CHG  2  17  -1  19   1
M  END
> <DATABASE_ID>
DBSALT000309

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OCC(CO)OCN1C=NC2=C1NC(=N)N=C2[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4.Na/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16;/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17);/q;+1/p-1

> <INCHI_KEY>
JJICLMJFIKGAAU-UHFFFAOYSA-M

> <FORMULA>
C9H12N5NaO4

> <MOLECULAR_WEIGHT>
277.2124

> <EXACT_MASS>
277.078698572

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012360470045007712

> <JCHEM_AVERAGE_POLARIZABILITY>
23.94924628388818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-2-imino-3,9-dihydro-2H-purin-6-olate

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-3.130822956150727

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.631903682567513

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.298068681147494

> <JCHEM_PKA_STRONGEST_BASIC>
20.40202242520763

> <JCHEM_POLAR_SURFACE_AREA>
138.81

> <JCHEM_REFRACTIVITY>
82.16070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000309

> <NAME>
Ganciclovir sodium

> <DRUG_DRUGBANK_ID>
DB01004

> <DRUG_NAME>
Ganciclovir

> <CAS_NUMBER>
107910-75-8

> <UNII>
02L083W284

$$$$