Mrv1572004091621392D          

 19 17  0  0  0  0            999 V2000
   -1.1312   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.9348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8206    1.1098    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8293    1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976   -0.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    1.1098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.1276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    2.7598    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6456    1.1098    0.0000 Na  0  3  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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
M  CHG  4  10  -1  11  -1  18   1  19   1
M  END
> <DATABASE_ID>
DBSALT000559

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].OP(O)(=O)C(CC1CCCCCC1)P([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O6P2.2Na/c10-16(11,12)9(17(13,14)15)7-8-5-3-1-2-4-6-8;;/h8-9H,1-7H2,(H2,10,11,12)(H2,13,14,15);;/q;2*+1/p-2

> <INCHI_KEY>
RLIRIVMEKVNVQX-UHFFFAOYSA-L

> <FORMULA>
C9H18Na2O6P2

> <MOLECULAR_WEIGHT>
330.164

> <EXACT_MASS>
330.03740086

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.756367935960476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium (2-cycloheptyl-1-phosphonoethyl)phosphonate

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
0.36064956633333345

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9682367675539045

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2132706948098804

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
60.728

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-cycloheptyl-1-phosphonoethylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000559

> <NAME>
Disodium incadronate

> <DRUG_DRUGBANK_ID>
DB06255

> <DRUG_NAME>
Incadronic acid

> <CAS_NUMBER>
138330-18-4

> <UNII>
7L16W0096A

$$$$