Mrv1572004031616442D          

 20 18  0  0  0  0            999 V2000
   -1.7769    1.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.8520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -1.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.2436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0727    2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -2.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  8  1  0  0  0  0
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8 12  1  0  0  0  0
  9  3  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  2  0  0  0  0
 15 12  1  6  0  0  0
 13  4  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001827

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1

> <INCHI_KEY>
FPKARFMSZDBYQF-ILKKLZGPSA-N

> <FORMULA>
C8H18N3O8P

> <MOLECULAR_WEIGHT>
315.219

> <EXACT_MASS>
315.08315155

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.400622399525616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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)phosphonic acid dihydrate

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-2.9904117037907683

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.904853984625347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0459802799152387

> <JCHEM_PKA_STRONGEST_BASIC>
1.7569224391129585

> <JCHEM_POLAR_SURFACE_AREA>
145.68

> <JCHEM_REFRACTIVITY>
60.4279

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cidofovir dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001827

> <NAME>
Cidofovir dihydrate

> <DRUG_DRUGBANK_ID>
DB00369

> <DRUG_NAME>
Cidofovir

> <CAS_NUMBER>
149394-66-1

> <UNII>
JIL713Q00N

$$$$