1004
  Mrv0541 02231215102D          

 18 19  0  0  0  0            999 V2000
    6.0807    0.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    2.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01004

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ganciclovir

> <SYNONYMS>
GA2; Ganciclovir Sodium

> <BRANDS>
Cytovene; Cytovene IV; Cytovene-IV; Vitrasert

> <CHEMICAL_FORMULA>
C9H13N5O4

> <MOLECULAR_WEIGHT>
255.2306

> <EXACT_MASS>
255.096753929

> <IUPAC_NAME>
2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-6,9-dihydro-3H-purin-6-one

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O4/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)

> <INCHI_KEY>
InChIKey=IRSCQMHQWWYFCW-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
14.3

> <ALOGPS_LOGP>
-1.3

> <JCHEM_LOGP>
-1.7

> <ALOGPS_LOGS>
-1.3

> <JCHEM_POLARIZABILITY>
24.06

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
60.6

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

$$$$