Mrv1652306131722012D          

 25 26  0  0  1  0            999 V2000
   -6.8473   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -2.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -1.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6869   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3367   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.9257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4464   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -0.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -1.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6565    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    0.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -2.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -0.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06575

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](N)C(=O)OCC[C@@H](CO)CN1C=NC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1

> <INCHI_KEY>
ATSZELKUSAREPW-ZJUUUORDSA-N

> <FORMULA>
C15H24N6O4

> <MOLECULAR_WEIGHT>
352.395

> <EXACT_MASS>
352.185903277

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06076832716226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methyl]-4-hydroxybutyl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.0922646226666664

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.417436641280762

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.170807114328325

> <JCHEM_PKA_STRONGEST_BASIC>
7.477105212769801

> <JCHEM_POLAR_SURFACE_AREA>
157.85000000000002

> <JCHEM_REFRACTIVITY>
91.02599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl (2S)-2-amino-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06575

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Valomaciclovir

> <SYNONYMS>
Valomaciclovir

$$$$