718
  Mrv0541 02231214572D          

 34 35  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
    7.9816    0.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630   -2.6313    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
    7.5376    1.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212   -2.1874    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
    8.9360    1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266   -3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1922    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8423   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108   -3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8828   -4.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1517    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3703   -2.8014    0.0000 C   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
    4.9232    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
    7.1974    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   -1.8470    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
    4.3411    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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  1 27  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
 10 25  1  0  0  0  0
 10 28  1  0  0  0  0
 10 32  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  2  0  0  0  0
 12 28  2  0  0  0  0
 12 34  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 25 26  1  0  0  0  0
 28 31  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00718

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

> <INCHI_KEY>
WOZSCQDILHKSGG-UHFFFAOYSA-N

> <FORMULA>
C20H32N5O8P

> <MOLECULAR_WEIGHT>
501.4705

> <EXACT_MASS>
501.198849537

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0053177052415023405

> <JCHEM_AVERAGE_POLARIZABILITY>
49.006793444838685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}({[(2,2-dimethylpropanoyl)oxy]methoxy})phosphoryl)oxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
3.058480914000002

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.54856431079477

> <JCHEM_PKA_STRONGEST_BASIC>
3.750431350810968

> <JCHEM_POLAR_SURFACE_AREA>
166.98000000000005

> <JCHEM_REFRACTIVITY>
119.9922

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00718

> <SECONDARY_ACCESSION_NUMBERS>
APRD00781

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Adefovir dipivoxil

> <SYNONYMS>
Adefovir di(pivaloyloxymethyl) ester; Adefovir dipivoxil; Adefovir pivoxil; bis-POM PMEA

> <PRODUCTS>
Aa-adefovir; Adefovir Dipivoxil; Adefovir dipivoxil; Hepsera

> <INTERNATIONAL_BRANDS>
A Di Xian; A Gan Ding; Adesera; Adfovir; Ailuwei; Antiva; Biovir; Dai Ding; Dinghe; Infovir; Jiule; Lifuzhi; Ming Zheng; Nafasera; Preveon; Pymefovir; Xinfunuo; Yilaifen

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