Mrv1572010011516412D          

 18 12  0  0  0  0            999 V2000
   -0.0073   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -0.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.1644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2282    0.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -0.6888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -1.9175    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    1.9175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.6679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.3983   -1.8665    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6507    0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
M  CHG  6   8  -1  10  -1  12  -1  14   1  15   1  16   1
M  END
> <DATABASE_ID>
DBSALT002410

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.3Na.2H2O/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);;;;2*1H2/q;3*+1;;/p-3

> <INCHI_KEY>
NLJMYIDDQXHKNR-UHFFFAOYSA-K

> <FORMULA>
C6H9Na3O9

> <MOLECULAR_WEIGHT>
294.098

> <EXACT_MASS>
293.99396471

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
14.266273063555762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trisodium 2-hydroxypropane-1,2,3-tricarboxylate dihydrate

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.54

> <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>
7.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium citrate dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002410

> <NAME>
Sodium citrate dihydrate

> <DRUG_DRUGBANK_ID>
DB09154

> <DRUG_NAME>
Sodium citrate

> <CAS_NUMBER>
6132-04-3

> <UNII>
B22547B95K

$$$$