Mrv1718011021711452D          

 25 23  0  0  0  0            999 V2000
   -4.4075    0.0000    0.0000 Sr  0  2  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.0000    0.0000 Sr  0  2  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -0.3702    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2820   -0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    1.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.6445    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6749    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -1.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -2.6445    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0147    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -0.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    1.2870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3448    0.7140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  3  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  6   1   2   2   2   5  -1  11  -1  20  -1  24  -1
M  END
> <DATABASE_ID>
DB09267

> <DATABASE_NAME>
drugbank

> <SMILES>
[Sr++].[Sr++].[O-]C(=O)CN(CC([O-])=O)C1=C(C#N)C(CC([O-])=O)=C(S1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4

> <INCHI_KEY>
XXUZFRDUEGQHOV-UHFFFAOYSA-J

> <FORMULA>
C12H6N2O8SSr2

> <MOLECULAR_WEIGHT>
513.49

> <EXACT_MASS>
513.795712

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.910533977475247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.2675610216666668

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.177086850145455

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6347814788102912

> <JCHEM_POLAR_SURFACE_AREA>
187.54999999999998

> <JCHEM_REFRACTIVITY>
116.3394

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distrontium(2+) ion 5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09267

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Strontium ranelate

> <PRODUCTS>
Osseor; Protelos

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