Mrv1652306161701032D          

 14 12  0  0  0  0            999 V2000
    0.6039    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.3332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5394   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.7457    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.3167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.7457    0.0000 Y   0  1  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
M  CHG  4   8  -1  10  -1  12  -1  14   3
M  ISO  1  14  90
M  END
> <DATABASE_ID>
DBSALT002476

> <DATABASE_NAME>
drugbank

> <SMILES>
[90Y+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Y/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3/i;1+1

> <INCHI_KEY>
YCWCJWQILLXGBP-IEOVAKBOSA-K

> <FORMULA>
C6H5O7Y

> <MOLECULAR_WEIGHT>
279.006

> <EXACT_MASS>
278.910678944

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227786958814349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(90Y)yttrium(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(90Y)yttrium(3+) ion citrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002476

> <NAME>
Yttrium-90 citrate

> <DRUG_DRUGBANK_ID>
DB13076

> <DRUG_NAME>
Yttrium Y-90

> <CAS_NUMBER>
67023-60-3

> <UNII>
J8L3BWC4BD

$$$$