369
  Mrv1909 06092115152D          

 22 22  0  0  1  0            999 V2000
   -2.2530    0.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -1.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0005    1.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483   -0.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681    2.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -0.6681    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    0.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -1.3460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -2.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 11  1  0  0  0  0
 17 19  1  0  0  0  0
  1  2  1  0  0  0  0
 19 20  1  0  0  0  0
  1  3  1  0  0  0  0
 19 21  2  0  0  0  0
  1  4  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03373

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C[C@@H](CO)OCP(O)(=O)OP(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O9P2/c9-7-1-2-11(8(13)10-7)3-6(4-12)19-5-21(14,15)20-22(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1

> <INCHI_KEY>
SZWFTLGNTAKMDI-LURJTMIESA-N

> <FORMULA>
C8H15N3O9P2

> <MOLECULAR_WEIGHT>
359.168

> <EXACT_MASS>
359.028353071

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9737036553331684

> <JCHEM_AVERAGE_POLARIZABILITY>
28.956786188832872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-2.774038588446357

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9994527011006897

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.57325960894642

> <JCHEM_PKA_STRONGEST_BASIC>
4.62650612958833

> <JCHEM_POLAR_SURFACE_AREA>
192.20999999999998

> <JCHEM_REFRACTIVITY>
71.3008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03373

> <NAME>
Cidofovir diphosphate

> <UNII>
AAL7JQR6CU

$$$$