Mrv2304 09272318502D          

 33 32  0  0  0  0            999 V2000
    4.2115    0.7717    0.0000 Sm  0  1  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.6658    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -0.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   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
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    0.3446    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.5582    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4042    1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178    2.7343    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    3.5312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4146    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    2.7343    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896    2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    3.5312    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5792    1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
M  CHG  4   1   3  14  -1  22  -1  30  -1
M  ISO  1   1 153
M  END
> <DATABASE_ID>
DB18484

> <DATABASE_NAME>
drugbank

> <SMILES>
[153Sm+3].OP(O)(=O)CN1CCN(CP(O)([O-])=O)CCN(CP(O)([O-])=O)CCN(CP(O)([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H32N4O12P4.Sm/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28);/q;+3/p-3/i;1+3

> <INCHI_KEY>
LNBUCNBAQQFTBL-GJNDDOAHSA-K

> <FORMULA>
C12H29N4O12P4Sm

> <MOLECULAR_WEIGHT>
698.197

> <EXACT_MASS>
697.995339289

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.5089484912984914

> <JCHEM_AVERAGE_POLARIZABILITY>
44.787175985817115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(153Sm)samarium(3+) hydrogen {[4,7-bis(hydrogen phosphonatomethyl)-10-(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methyl}phosphonate

> <JCHEM_LOGP>
-4.402771464000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.381782493275649

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.955813847743557

> <JCHEM_POLAR_SURFACE_AREA>
251.57

> <JCHEM_REFRACTIVITY>
111.01809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(153Sm)samarium(3+) hydrogen [4,7-bis(hydrogen phosphonatomethyl)-10-(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18484

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DOTMP SM-153

> <SYNONYMS>
153sm-1,4,7,10-tetraazacyclododecane-1,4,7,10- tetramethylene-phosphonic acid; 153sm-dotmp; Cyclosam; Samarate(5-)-153sm, ((((1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl-.kappa.n1,.kappa.n4,.kappa.n7,.kappa.n10)tetrakis(methylene))tetrakis(phosphonato-.kappa.o))(8-))-, pentahydrogen; Samarium-153 dotmp

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