6335487
  -OEChem-09272320522D

 20 11  0     1  0  0  0  0  0999 V2000
    4.3360    0.8660    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    6.0680    0.8660    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    5.2020    1.3660    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.4700    0.3660    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.8360    1.7320    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.8360    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.6039    0.8660    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1760    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.0369    5.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    6.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    5.3520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9030    4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    4.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    4.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    4.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    5.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  7   1   2   2   1   3  -1   4  -1   5  -1   6  -1   7   1
M  RAD  1   8   2
M  END
> <PUBCHEM_COMPOUND_CID>
6335487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
65.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMDAHQAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O3.Ca.4ClH.K.2Na/c1-2(4)3(5)6;;;;;;;;/h2,4H,1H3,(H,5,6);;4*1H;;;/q;+2;;;;;+1;;+1/p-4

> <PUBCHEM_IUPAC_INCHIKEY>
ZEWYCNBZMPELPF-UHFFFAOYSA-J

> <PUBCHEM_EXACT_MASS>
356.809991

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6CaCl4KNa2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
357.0

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.812941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
9

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_NONSTANDARDBOND>
1  3  6
1  4  6
2  5  6
6  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  3

$$$$