Mrv0541 08261312312D          

 25 25  0  0  1  0            999 V2000
   -4.8853   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -0.2531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8506    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -1.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -1.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    0.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    0.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    0.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
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 12  8  1  0  0  0  0
  8 14  1  6  0  0  0
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 23 12  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000289

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@](N)(C(C)C)C(=O)OCCOCN1C=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1

> <INCHI_KEY>
ZCDDBUOENGJMLV-QRPNPIFTSA-N

> <FORMULA>
C13H21ClN6O4

> <MOLECULAR_WEIGHT>
360.797

> <EXACT_MASS>
360.131280897

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7531350330288227

> <JCHEM_AVERAGE_POLARIZABILITY>
32.7174866978059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.5379835721588044

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.632984193281423

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.339368478771606

> <JCHEM_PKA_STRONGEST_BASIC>
20.402026825718202

> <JCHEM_POLAR_SURFACE_AREA>
147.84

> <JCHEM_REFRACTIVITY>
91.64859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000289

> <NAME>
Valaciclovir hydrochloride

> <DRUG_DRUGBANK_ID>
DB00577

> <DRUG_NAME>
Valaciclovir

> <CAS_NUMBER>
124832-27-5

> <UNII>
G447S0T1VC

$$$$