Mrv0541 07091309182D          

 24 25  0  0  0  0            999 V2000
    6.4159   -2.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -5.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -6.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -4.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -5.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -8.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051   -7.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -9.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -8.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -7.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -8.4824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -7.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -8.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -7.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -2.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -9.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7015   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 22 13  1  0  0  0  0
 23  5  1  0  0  0  0
 23  8  1  0  0  0  0
 24  6  1  0  0  0  0
 24  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00463

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OCC(CCN1C=NC2=C1NC(=N)N=C2O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5/c1-8(20)23-5-10(6-24-9(2)21)3-4-19-7-16-11-12(19)17-14(15)18-13(11)22/h7,10H,3-6H2,1-2H3,(H3,15,17,18,22)

> <INCHI_KEY>
KQURMIWGELPUHQ-UHFFFAOYSA-N

> <FORMULA>
C14H19N5O5

> <MOLECULAR_WEIGHT>
337.3312

> <EXACT_MASS>
337.138618743

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003153659284605767

> <JCHEM_AVERAGE_POLARIZABILITY>
33.265933130009074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(acetyloxy)methyl]-4-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)butyl acetate

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-2.1338643183332517

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.642137323820258

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.699404905991464

> <JCHEM_PKA_STRONGEST_BASIC>
20.409562530064484

> <JCHEM_POLAR_SURFACE_AREA>
138.89

> <JCHEM_REFRACTIVITY>
93.90939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00463

> <NAME>
6-oxo-famciclovir

> <UNII>
TK92L3A65X

$$$$