Mrv1718007111818022D          

 20 12  0  0  0  0            999 V2000
   -0.2440   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -0.5110    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1851    0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996   -0.5110    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9584    1.1390    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4704    1.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.5889    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
   -0.1866    1.8186    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.5927    0.0000 Li  0  3  0  0  0  0  0  0  0  0  0  0
   -2.4684   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 10  2  0  0  0  0
  4 13  2  0  0  0  0
  3  8  2  0  0  0  0
M  CHG  6   9  -1  11  -1  12  -1  14   1  15   1  16   1
M  END
> <DATABASE_ID>
DBSALT002777

> <DATABASE_NAME>
drugbank

> <SMILES>
[Li+].[Li+].[Li+].O.O.O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3Li.4H2O/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);;;;4*1H2/q;3*+1;;;;/p-3

> <INCHI_KEY>
HXGWMCJZLNWEBC-UHFFFAOYSA-K

> <FORMULA>
C6H13Li3O11

> <MOLECULAR_WEIGHT>
281.98

> <EXACT_MASS>
282.09379656

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
14.232174487173907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trilithium(1+) 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.1352

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trilithium(1+) citrate tetrahydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002777

> <NAME>
Lithium citrate tetrahydrate

> <DRUG_DRUGBANK_ID>
DB14507

> <DRUG_NAME>
Lithium citrate

> <CAS_NUMBER>
6080-58-6

> <UNII>
5Z6E9K79YV

$$$$