Mrv1909 12032022442D          

 25 24  0  0  0  0            999 V2000
   -2.5840    0.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702   -1.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4172   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -1.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -0.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -0.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8043    1.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    1.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971   -2.4264    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5228   -2.4264    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  1  0  0  0
  7 13  2  0  0  0  0
 14  1  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
  1 22  1  0  0  0  0
 19 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003100

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N6O4.ClH.H2O/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;1H2/t8-;;/m0../s1

> <INCHI_KEY>
KNOVZDRKHSHEQN-JZGIKJSDSA-N

> <FORMULA>
C13H23ClN6O5

> <MOLECULAR_WEIGHT>
378.81

> <EXACT_MASS>
378.1418456

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7492733305342844

> <JCHEM_AVERAGE_POLARIZABILITY>
32.745419947000826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate hydrate hydrochloride

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.5763125353333332

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.160743617271045

> <JCHEM_PKA_STRONGEST_BASIC>
7.477039384715157

> <JCHEM_POLAR_SURFACE_AREA>
146.84999999999997

> <JCHEM_REFRACTIVITY>
81.06749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homochlorcyclizine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003100

> <NAME>
Valaciclovir hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB00577

> <DRUG_NAME>
Valaciclovir

> <CAS_NUMBER>
521915-75-3

> <UNII>
JF64RVR4E3

$$$$