71474
 OpenBabel05082101102D

 27 21  0  0  0  0  0  0  0  0999 V2000
    3.0739    0.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1720    4.5981    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1720    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5380    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6720    3.7320    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7546    3.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643    3.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  CHG  6   1   1   2   1   3   1   5  -1   7  -1   8  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
71474

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgPDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;citrate;dihydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;dihydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;dihydrate

>  <PUBCHEM_IUPAC_NAME>
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;dihydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trisodium;2-oxidanylpropane-1,2,3-tricarboxylate;dihydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;citrate;dihydrate

>  <PUBCHEM_IUPAC_INCHI>
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

>  <PUBCHEM_IUPAC_INCHIKEY>
NLJMYIDDQXHKNR-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
293.993965

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9Na3O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
294.1

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

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

>  <PUBCHEM_CACTVS_TPSA>
143

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.993965

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
6

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
