Mrv1652306281721022D          

 33 32  0  0  0  0            999 V2000
    2.0446    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    0.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -1.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    0.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    2.6036    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4969    2.0203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9031    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -2.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -2.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -3.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    2.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    2.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135   -2.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.8068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.6036    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    1.8068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -1.5932    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    3.4005    0.0000 Ho  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  1  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 29  9  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  2  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  2  0  0  0  0
 31 11  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 12  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
M  CHG  3  17  -1  18  -1  33   2
M  ISO  1  33 166
M  END
> <DATABASE_ID>
DB05380

> <DATABASE_NAME>
drugbank

> <SMILES>
[166Ho++].OP(O)(=O)CN1CCN(CP(O)(O)=O)CCN(CP([O-])([O-])=O)CCN(CP(O)(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H32N4O12P4.Ho/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;+2/p-2/i;1+1

> <INCHI_KEY>
UOWMQDYQGKHTKV-IEOVAKBOSA-L

> <FORMULA>
C12H30HoN4O12P4

> <MOLECULAR_WEIGHT>
712.215

> <EXACT_MASS>
712.013351681

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.168617936950795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-(166Ho)holmium(2+) ion {[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methyl}phosphonate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-4.402771464000001

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.381782493275649

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9558138477435572

> <JCHEM_POLAR_SURFACE_AREA>
248.73999999999995

> <JCHEM_REFRACTIVITY>
112.13979999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-(166Ho)holmium(2+) ion [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05380

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DOTMP HO-166

> <SYNONYMS>
166Ho-DOTMP; Chelating agent delivering Holmium-166; Holmium Ho-166 DOTMP; Holmium-166 DOTMP

$$$$