577
  Mrv0541 02231214472D          

 23 24  0  0  1  0            999 V2000
    7.4006    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807   -0.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589    1.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132    3.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642    2.4304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8224    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2079    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
 12  6  1  1  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00577

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N6O4/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)/t8-/m0/s1

> <INCHI_KEY>
HDOVUKNUBWVHOX-QMMMGPOBSA-N

> <FORMULA>
C13H20N6O4

> <MOLECULAR_WEIGHT>
324.3357

> <EXACT_MASS>
324.154603158

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7504216809587126

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96262043750203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.058701734666666505

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.985192676213625

> <JCHEM_PKA_STRONGEST_BASIC>
7.477940139967265

> <JCHEM_POLAR_SURFACE_AREA>
146.85

> <JCHEM_REFRACTIVITY>
80.6341

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00577

> <SECONDARY_ACCESSION_NUMBERS>
APRD00697

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Valaciclovir

> <SYNONYMS>
L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine; L-Valine, 2-((2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy)ethyl ester; Valaciclovir; Valaciclovirum; Valacyclovir

> <PRODUCTS>
Ag-valacyclovir; Apo-valacyclovir; Auro-valacyclovir; Bio-valacyclovir; Co Valacyclovir; Dom-valacyclovir; Jamp Valacyclovir; Jamp-valacyclovir; Mar-valacyclovir; Mylan-valacyclovir; PHL-valacyclovir; PMS-valacyclovir; Priva-valacyclovir; Pro-valacyclovir; Riva-valacyclovir; Sandoz Valacyclovir; Teva-valacyclovir; Valacyclovir; Valacyclovir Hydrochloride; Valacyclovir hydrochloride; Valtrex; Van-valacyclovir

> <INTERNATIONAL_BRANDS>
Bagovir; Cycloval; Mitanga; Ovalac; Pervioral; Revira; Vacyless; Vadiral; Valdacir; Valotix; Valvir; Valztrex; Viramixal; Viropel; Vociflon; Zelitrex; Zelivire

> <SALTS>
Valaciclovir hydrochloride; Valaciclovir hydrochloride monohydrate

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