Mrv1718011031815132D          

 97 80  0  0  0  0            999 V2000
    3.5880    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996    0.7183    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.5389    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    1.1131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0305    0.2846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2996   -0.9434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2996    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.9434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    1.5225    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2928    0.4113    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.5706   -0.9630    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.9588    4.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    4.5251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    3.2677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    4.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    4.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    4.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    4.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    4.9199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4014    4.0914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6702    2.8633    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6702    5.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    2.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    3.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2335    3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    5.3293    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6636    4.2182    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9415    2.8437    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.9065    3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3393    3.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7186    3.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8648   -1.5170    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3706   -3.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408   -3.2239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8035   -3.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -3.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -3.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.8291    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.3408   -4.8857    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3408   -2.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -4.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -4.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -4.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3706   -5.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -2.4197    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3342   -3.5309    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.6119   -4.9054    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.6578   -2.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -3.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
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  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  2  0  0  0  0
 12  3  2  0  0  0  0
 13  1  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 16  3  1  0  0  0  0
  6 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 21  2  0  0  0  0
 31 22  2  0  0  0  0
 32 20  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
 35 22  1  0  0  0  0
 25 33  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 39  1  0  0  0  0
 43 42  1  0  0  0  0
 44 45  2  0  0  0  0
 45 43  1  0  0  0  0
 46 40  1  0  0  0  0
 47 40  1  0  0  0  0
 48 41  1  0  0  0  0
 49 40  2  0  0  0  0
 50 41  2  0  0  0  0
 51 39  1  0  0  0  0
 52 53  2  0  0  0  0
 53 43  1  0  0  0  0
 54 41  1  0  0  0  0
 44 52  1  0  0  0  0
 59 58  1  0  0  0  0
 60 58  1  0  0  0  0
 61 58  1  0  0  0  0
 62 61  1  0  0  0  0
 63 64  2  0  0  0  0
 64 62  1  0  0  0  0
 65 59  1  0  0  0  0
 66 59  1  0  0  0  0
 67 60  1  0  0  0  0
 68 59  2  0  0  0  0
 69 60  2  0  0  0  0
 70 58  1  0  0  0  0
 71 72  2  0  0  0  0
 72 62  1  0  0  0  0
 73 60  1  0  0  0  0
 63 71  1  0  0  0  0
 78 77  1  0  0  0  0
 79 77  1  0  0  0  0
 80 77  1  0  0  0  0
 81 80  1  0  0  0  0
 82 83  2  0  0  0  0
 83 81  1  0  0  0  0
 84 78  1  0  0  0  0
 85 78  1  0  0  0  0
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 87 78  2  0  0  0  0
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 90 91  2  0  0  0  0
 91 81  1  0  0  0  0
 92 79  1  0  0  0  0
 82 90  1  0  0  0  0
M  CHG  8   8  -1   9  -1  10  -1  17   1  18   1  19   1  27  -1  28  -1
M  CHG  8  29  -1  36   1  37   1  38   1  46  -1  47  -1  48  -1  55   1
M  CHG  8  56   1  57   1  65  -1  66  -1  67  -1  74   1  75   1  76   1
M  CHG  6  84  -1  85  -1  86  -1  93   1  94   1  95   1
M  END
> <DATABASE_ID>
DBSALT001758

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OC(CN1C=CN=C1)(P(O)([O-])=O)P([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.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/5C5H10N2O7P2.15Na.2H2O/c5*8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;;;;;;;;;;;;/h5*1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;;;;;;;;;;;;;;2*1H2/q;;;;;15*+1;;/p-15

> <INCHI_KEY>
HYMYRPXSMHJPGD-UHFFFAOYSA-A

> <FORMULA>
C25H39N10Na15O37P10

> <MOLECULAR_WEIGHT>
1726.204

> <EXACT_MASS>
1725.73191642

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
18.91140371661691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecasodium dihydrate pentakis(hydrogen [1-hydroxy-2-(1H-imidazol-1-yl)-1-phosphonoethyl]phosphonate)

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-3.851108564002269

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4203844443343967

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570370453814713

> <JCHEM_PKA_STRONGEST_BASIC>
6.675893733793975

> <JCHEM_POLAR_SURFACE_AREA>
161.59999999999997

> <JCHEM_REFRACTIVITY>
48.79260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecasodium dihydrate pentakis(hydrogen 1-hydroxy-2-(imidazol-1-yl)-1-phosphonoethylphosphonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001758

> <NAME>
Zoledronate trisodium

> <DRUG_DRUGBANK_ID>
DB00399

> <DRUG_NAME>
Zoledronic acid

> <CAS_NUMBER>
165800-08-8

> <UNII>
ARL915IH66

$$$$