Mrv1652312081619482D          

 17 16  0  0  0  0            999 V2000
    0.0787   -1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -1.9010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -0.1084    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -0.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    1.3205    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    2.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001759

> <DATABASE_NAME>
drugbank

> <SMILES>
O.OC(CN1C=CN=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O7P2.H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1H2

> <INCHI_KEY>
FUXFIVRTGHOMSO-UHFFFAOYSA-N

> <FORMULA>
C5H12N2O8P2

> <MOLECULAR_WEIGHT>
290.105

> <EXACT_MASS>
290.00688935

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.106610258409674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonic acid hydrate

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-3.851108564002269

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4203844443343967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570370453814713

> <JCHEM_PKA_STRONGEST_BASIC>
6.674963447469139

> <JCHEM_POLAR_SURFACE_AREA>
153.10999999999999

> <JCHEM_REFRACTIVITY>
52.1577

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrate zoledronate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001759

> <NAME>
Zoledronic acid monohydrate

> <DRUG_DRUGBANK_ID>
DB00399

> <DRUG_NAME>
Zoledronic acid

> <CAS_NUMBER>
165800-06-6

> <UNII>
6XC1PAD3KF

$$$$