Mrv1572004221606122D          

 19 17  0  0  0  0            999 V2000
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.2211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
M  CHG  4   9  -1  10  -1  18   1  19   1
M  END
> <DATABASE_ID>
DBSALT000411

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO6P2S.2Na/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2

> <INCHI_KEY>
SKUHWSDHMJMHIW-UHFFFAOYSA-L

> <FORMULA>
C7H7ClNa2O6P2S

> <MOLECULAR_WEIGHT>
362.56

> <EXACT_MASS>
361.8922494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.37526573863169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium {[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonate

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.322081915

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.7849774430028384

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0278607867781062

> <JCHEM_POLAR_SURFACE_AREA>
120.72

> <JCHEM_REFRACTIVITY>
62.8637

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium [(4-chlorophenyl)sulfanyl](phosphono)methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000411

> <NAME>
Tiludronate Disodium

> <DRUG_DRUGBANK_ID>
DB01133

> <DRUG_NAME>
Tiludronic acid

> <CAS_NUMBER>
149845-07-8

> <UNII>
BH6M93CIA0

$$$$