Mrv0541 09011310432D          

 27 28  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
    9.4392   -1.4173    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530   -0.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2597   -1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5062   -2.1977    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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01177

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N5O10P3/c1-6(2-14-4-13-7-8(10)11-3-12-9(7)14)22-5-25(15,16)23-27(20,21)24-26(17,18)19/h3-4,6H,2,5H2,1H3,(H,15,16)(H,20,21)(H2,10,11,12)(H2,17,18,19)/t6-/m1/s1

> <INCHI_KEY>
IACQCQDWSIQSRP-ZCFIWIBFSA-N

> <FORMULA>
C9H16N5O10P3

> <MOLECULAR_WEIGHT>
447.1721

> <EXACT_MASS>
447.011001293

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4253920478650004

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89874289757941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-3.9403729737796875

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.3172752846595568

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0169894528127124

> <JCHEM_PKA_STRONGEST_BASIC>
4.735639966928064

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
89.28079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01177

> <NAME>
Tenofovir Diphosphate

$$$$