6335628
 OpenBabel05082101102D

 40 35  0  0  0  0  0  0  0  0999 V2000
    5.6149    3.5878    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.0739    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9705    1.5910    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4760    6.0524    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4399    7.0388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9399    0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9760    1.4865    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2950    4.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    5.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    3.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    4.5388    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3059    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    3.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8937    5.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    2.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882    5.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    6.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    4.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    2.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    5.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6995    4.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    3.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    3.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    5.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    5.4312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    6.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    1.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  CHG  8   1   2   2   1   3   1   4  -1   5  -1   6  -1   7  -1  13   1
M  CHG  1  14   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6335628

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
299

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPDAAAAgAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACAPAAAAIAACQCAAAAAAAAAAAAICIAAACQAAAACAQAAAAEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;disodium;2-[2-[bis(carboxylatomethyl)ammonio]ethyl-(carboxylatomethyl)ammonio]acetate;hydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;disodium;2-[2-[bis(carboxylatomethyl)ammonio]ethyl-(carboxylatomethyl)ammonio]acetate;hydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;disodium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate;hydrate

>  <PUBCHEM_IUPAC_NAME>
calcium;disodium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate;hydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;disodium;2-[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)azaniumyl]ethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)azaniumyl]ethanoate;hydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;disodium;2-[2-[bis(carboxylatomethyl)ammonio]ethyl-(carboxylatomethyl)ammonio]acetate;hydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O8.Ca.2Na.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;1H2/q;+2;2*+1;/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
JHECKPXUCKQCSH-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
394.02771

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16CaN2Na2O9+2

>  <PUBCHEM_MOLECULAR_WEIGHT>
394.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
170

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.02771

>  <PUBCHEM_TOTAL_CHARGE>
2

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  13  6
1  14  6

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
