Mrv1652312041604172D          

 37 32  0  0  0  0            999 V2000
   -4.6759   -2.0809    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489   -2.3829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810   -4.1435    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -4.4454    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -3.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -0.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -4.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -3.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -5.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -4.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -2.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884   -1.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -3.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -4.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -5.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191   -2.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -3.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    2.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    2.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    4.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -2.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -0.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -1.2238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    0.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 17  2  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  2  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 35  1  0  0  0  0
 25 30  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  2  0  0  0  0
 26 36  1  0  0  0  0
 27 34  2  0  0  0  0
 27 37  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001962

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C5H10N2O7P2.5H2O/c2*8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;/h2*1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);5*1H2

> <INCHI_KEY>
AZZILOGHCMYHQY-UHFFFAOYSA-N

> <FORMULA>
C10H30N4O19P4

> <MOLECULAR_WEIGHT>
634.254

> <EXACT_MASS>
634.045472754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
20.097260908269085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-3.851108564002269

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4203844443343967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570370453814713

> <JCHEM_PKA_STRONGEST_BASIC>
6.674963447469139

> <JCHEM_POLAR_SURFACE_AREA>
153.11

> <JCHEM_REFRACTIVITY>
52.157700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentahydrate dizoledronate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001962

> <NAME>
Zoledronic acid hemipentahydrate

> <DRUG_DRUGBANK_ID>
DB00399

> <DRUG_NAME>
Zoledronic acid

> <UNII>
1K9U67HDID

$$$$