299
  Mrv0541 02231214352D          

 18 19  0  0  0  0            999 V2000
    6.0424    2.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00299

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(N1)N(CCC(CO)CO)C=N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)

> <INCHI_KEY>
JNTOCHDNEULJHD-UHFFFAOYSA-N

> <FORMULA>
C10H15N5O3

> <MOLECULAR_WEIGHT>
253.2578

> <EXACT_MASS>
253.117489371

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.679175641620046e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.10608378673917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.5479088533333338

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.095852930146666

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.998313908488052

> <JCHEM_PKA_STRONGEST_BASIC>
2.876242539086313

> <JCHEM_POLAR_SURFACE_AREA>
125.75999999999999

> <JCHEM_REFRACTIVITY>
64.59190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00299

> <SECONDARY_ACCESSION_NUMBERS>
APRD00041; DB01730

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Penciclovir

> <SYNONYMS>
9-(4-hydroxy-3-(hydroxymethyl)butyl)guanine; 9-(4-hydroxy-3-hydroxymethylbut-1-yl)-guanine; 9-[2-hydroxy-1-(hydroxymethyl)-ethoxymethyl]guanine; 9-[4-hydroxy-3-(hydroxymethyl)but-1-yl]guanine; PCV; PE2; Penciclovir; Penciclovirum

> <PRODUCTS>
Denavir; Penciclovir

> <SALTS>
Penciclovir sodium

$$$$