Mrv1909 08112015172D          

 43 43  0  0  0  0            999 V2000
   -2.6091    3.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    4.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    5.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    4.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    2.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    4.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    2.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2918    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688    2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    3.2030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    4.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    4.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    3.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    3.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    2.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    1.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    0.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -1.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -2.4350    0.0000 O   0  0  0  0  0  0  0  0  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
 10  1  1  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
  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
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002960

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(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.C4H4O4/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);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1

> <INCHI_KEY>
VCMJCVGFSROFHV-VIEYUMQNSA-N

> <FORMULA>
C23H34N5O14P

> <MOLECULAR_WEIGHT>
635.52

> <EXACT_MASS>
635.183987793

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005233346540200259

> <JCHEM_AVERAGE_POLARIZABILITY>
50.087835728456994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002960

> <NAME>
Tenofovir disoproxil maleate

> <DRUG_DRUGBANK_ID>
DB00300

> <DRUG_NAME>
Tenofovir disoproxil

> <CAS_NUMBER>
1276030-80-8

> <UNII>
7BI6HE4F8S

$$$$