Mrv0541 04111413432D          

 18 19  0  0  0  0            999 V2000
    2.8150   -1.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.2481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5216   -2.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -0.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -1.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01004

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2COC(CO)CO)C(=O)N1

> <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

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.154164573887854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
255.096753929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N5O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.179902508666667

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
255.2306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.298583858244307

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.159807017663518

> <JCHEM_PKA_STRONGEST_BASIC>
1.7601277428844484

> <JCHEM_POLAR_SURFACE_AREA>
134.99

> <JCHEM_REFRACTIVITY>
61.029300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gancyclovir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01004

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ganciclovir

> <SYNONYMS>
2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol; 9-[(1,3-dihydroxy-2-propoxy)methyl]guanine; GA2; Gancyclovir

> <BRANDS>
Cytovene; Cytovene IV; Vitrasert; Zirgan

> <SALTS>
Ganciclovir Sodium

$$$$