Mrv1909 08112015192D          

 43 43  0  0  0  0            999 V2000
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   -4.1228    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    4.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665    3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5576    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    1.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8343    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    1.1440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7127    1.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.1605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    0.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -0.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    2.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    3.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    3.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    2.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    2.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8651   -4.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -3.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -1.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -2.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -3.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  2  0  0  0  0
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 11  1  1  0  0  0  0
 36 37  2  0  0  0  0
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 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002962

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.CC(C)OC(=O)OCOP(=O)(CO[C@H](C)CN1C=NC2=C1N=CN=C2N)OCOC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30N5O10P.C4H6O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H2,(H,5,6)(H,7,8)/t14-;/m1./s1

> <INCHI_KEY>
CCGIINMVANPRGB-PFEQFJNWSA-N

> <FORMULA>
C23H36N5O14P

> <MOLECULAR_WEIGHT>
637.536

> <EXACT_MASS>
637.199637857

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005233346540200259

> <JCHEM_AVERAGE_POLARIZABILITY>
50.50646229359359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis({[(propan-2-yloxy)carbonyl]oxy}methyl) {[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methanephosphonate; butanedioic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
2.6530509223333336

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.547657392165117

> <JCHEM_PKA_STRONGEST_BASIC>
3.7434311126758657

> <JCHEM_POLAR_SURFACE_AREA>
185.44

> <JCHEM_REFRACTIVITY>
118.58820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002962

> <NAME>
Tenofovir disoproxil succinate

> <DRUG_DRUGBANK_ID>
DB00300

> <DRUG_NAME>
Tenofovir disoproxil

> <CAS_NUMBER>
1637632-97-3

> <UNII>
94882WB39E

$$$$