Mrv0541 09011310412D          

 23 24  0  0  0  0            999 V2000
    6.2432   -2.1865    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -2.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -1.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119   -1.6751    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403   -0.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188   -1.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -2.4821    0.0000 O   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 17  1  0  0  0  0
 11  2  1  1  0  0  0
  2 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  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 13  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 18  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01176

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O7P2/c1-6(20-5-22(15,16)21-23(17,18)19)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1

> <INCHI_KEY>
BQDRSOMUPPCKPB-ZCFIWIBFSA-N

> <FORMULA>
C9H15N5O7P2

> <MOLECULAR_WEIGHT>
367.1922

> <EXACT_MASS>
367.044670883

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3348898766678836

> <JCHEM_AVERAGE_POLARIZABILITY>
29.812000767129717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-3.597522981353214

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.130543305723024

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6512619930298436

> <JCHEM_PKA_STRONGEST_BASIC>
4.733480311762503

> <JCHEM_POLAR_SURFACE_AREA>
182.90999999999997

> <JCHEM_REFRACTIVITY>
78.4079

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01176

> <NAME>
Tenofovir Monophosphate

$$$$