Mrv1652306131721582D          

 25 23  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105   -4.5375    0.0000 Sm  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  4   8  -1  13  -1  24  -1  25   3
M  ISO  1  25 153
M  END
> <DATABASE_ID>
DB05273

> <DATABASE_NAME>
drugbank

> <SMILES>
[153Sm+3].OP(O)(=O)CN(CCN(CP(O)([O-])=O)CP(O)([O-])=O)CP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H20N2O12P4.Sm/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);/q;+3/p-3/i;1+3

> <INCHI_KEY>
JSTADIGKFYFAIY-GJNDDOAHSA-K

> <FORMULA>
C6H17N2O12P4Sm

> <MOLECULAR_WEIGHT>
586.021

> <EXACT_MASS>
585.895290894

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.436538483520202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(153Sm)samarium(3+) ion hydrogen {[(hydrogen phosphonomethyl)({2-[(hydrogen phosphonomethyl)(phosphonomethyl)amino]ethyl})amino]methyl}phosphonate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-4.230980740666666

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.38155508294509

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9554796837304784

> <JCHEM_POLAR_SURFACE_AREA>
245.08999999999997

> <JCHEM_REFRACTIVITY>
76.9489

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(153Sm)samarium(3+) ion hydrogen [(hydrogen phosphonomethyl)({2-[(hydrogen phosphonomethyl)(phosphonomethyl)amino]ethyl})amino]methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05273

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Samarium (153Sm) lexidronam

> <SYNONYMS>
153SM-EDTMP; Samarium (153 Sm) lexidronam; Samarium (153Sm) lexidronam; Samarium Sm-153 lexidronam; Samarium-153 lexidronam; Samarium-153-EDTMP

> <PRODUCTS>
Quadramet

> <SALTS>
Samarium (153Sm) lexidronam pentasodium

$$$$