Mrv1718012131813312D          

 11 10  0  0  0  0            999 V2000
    0.7144    0.1512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1512    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -0.9763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.9763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00720

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)C(Cl)(Cl)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)

> <INCHI_KEY>
ACSIXWWBWUQEHA-UHFFFAOYSA-N

> <FORMULA>
CH4Cl2O6P2

> <MOLECULAR_WEIGHT>
244.892

> <EXACT_MASS>
243.886016298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.295152638978958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[dichloro(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.06669455533333335

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.3807016226800877

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6193091569714033

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
38.2136

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clodronate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00720

> <SECONDARY_ACCESSION_NUMBERS>
APRD00639

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Clodronic acid

> <SYNONYMS>
(Dichloro-phosphono-methyl)-phosphonic acid; (dichloromethylene)bisphosphonic acid; (dichloromethylene)diphosphonic acid; Acide clodronique; Acido clodronico; Acidum clodronicum; Clodronate; Clodronic acid; Clodronsaeure; Clodronsäure; dichloromethylene-1,1-bisphosphonic acid; dichloromethylene-1,1-diphosphonic acid; Dichloromethylidene diphosphonate

> <PRODUCTS>
Bonefos; Clasteon; Ostac Cap 400mg

> <INTERNATIONAL_BRANDS>
Lodronat; Loron; Lytos; Ostac; Sindronat

> <SALTS>
Clodronate disodium

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