6224
 OpenBabel05082101102D

 21 17  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.7990    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2010    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.0981    2.2990    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    1.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  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>
6224

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgODAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
trisodium;citrate

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trisodium;citrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O7.3Na/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*+1/p-3

>  <PUBCHEM_IUPAC_INCHIKEY>
HRXKRNGNAMMEHJ-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
257.972835

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H5Na3O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.07

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

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

>  <PUBCHEM_CACTVS_TPSA>
141

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.972835

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
