13144
 OpenBabel05082101102D

 23 20  0  0  1  0  0  0  0  0999 V2000
    6.0010   -0.2500    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
13144

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
53.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-hydroxypropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-hydroxypropanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-hydroxypropanoate

>  <PUBCHEM_IUPAC_NAME>
calcium;2-hydroxypropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-oxidanylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;lactate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
MKJXYGKVIBWPFZ-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
218.010329

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H10CaO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.010329

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  2  3
9  3  3

$$$$
