Mrv1718009111813472D          

 26 26  0  0  0  0            999 V2000
    0.1230   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    1.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    1.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -3.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    3.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -2.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -2.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.9826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    2.5033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3792    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -1.1941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 24  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
 13  7  1  1  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001459

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)[C@H](N)C(=O)OCC(CO)OCN1C=NC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-;/m0./s1

> <INCHI_KEY>
ZORWARFPXPVJLW-MTFPJWTKSA-N

> <FORMULA>
C14H23ClN6O5

> <MOLECULAR_WEIGHT>
390.83

> <EXACT_MASS>
390.1418456

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88428417230349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate hydrochloride

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-0.6890366766666669

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.599029775742633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.984440496833809

> <JCHEM_PKA_STRONGEST_BASIC>
7.477933099654252

> <JCHEM_POLAR_SURFACE_AREA>
167.08

> <JCHEM_REFRACTIVITY>
86.59660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valganciclovir hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001459

> <NAME>
Valganciclovir hydrochloride

> <DRUG_DRUGBANK_ID>
DB01610

> <DRUG_NAME>
Valganciclovir

> <CAS_NUMBER>
175865-59-5

> <UNII>
4P3T9QF9NZ

$$$$