Mrv0541 09011310352D          

 18 19  0  0  0  0            999 V2000
    6.2431   -0.8927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    0.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -0.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    3.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13868

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN(CCOCP(O)(O)=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

> <INCHI_KEY>
SUPKOOSCJHTBAH-UHFFFAOYSA-N

> <FORMULA>
C8H12N5O4P

> <MOLECULAR_WEIGHT>
273.1857

> <EXACT_MASS>
273.062690409

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.193953480727325

> <JCHEM_AVERAGE_POLARIZABILITY>
23.56193566872306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-3.854568305898385

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9053720874273745

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.350667049017141

> <JCHEM_PKA_STRONGEST_BASIC>
3.7519374065138797

> <JCHEM_POLAR_SURFACE_AREA>
136.38

> <JCHEM_REFRACTIVITY>
63.1162

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13868

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Adefovir

> <SYNONYMS>
9-(2-(phosphonomethoxy)ethyl)adenine; 9-(2-phosphonylmethoxyethyl)adenine; Adéfovir; Adefovir; Adefovirum

$$$$