1133
  Mrv0541 02231215162D          

 17 17  0  0  0  0            999 V2000
    2.3644   -2.8091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01133

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9ClO6P2S/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)

> <INCHI_KEY>
DKJJVAGXPKPDRL-UHFFFAOYSA-N

> <FORMULA>
C7H9ClO6P2S

> <MOLECULAR_WEIGHT>
318.608

> <EXACT_MASS>
317.928359441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.408211245523436

> <JCHEM_AVERAGE_POLARIZABILITY>
25.370106515201236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.322081915

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.7849774430028382

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0278607867781062

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
65.1071

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01133

> <SECONDARY_ACCESSION_NUMBERS>
APRD01259

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Tiludronic acid

> <SYNONYMS>
Acide tiludronique; Acido tiludronico; Acidum tiludronicum; Tiludronate; Tiludronic acid

> <PRODUCTS>
Skelid

> <SALTS>
Tiludronate Disodium

$$$$