46245300
 OpenBabel05082101102D

 41 35  0  0  0  0  0  0  0  0999 V2000
    4.7049    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    7.0095    7.8270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.4360    4.7841    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.7049    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9978    0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0533    3.8602    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6268    6.9031    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.3358    0.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2270    6.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    9.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    2.4142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    4.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    5.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0619    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356    6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146    3.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822    3.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    2.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    3.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    1.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    2.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    3.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    2.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031    4.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667    5.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    5.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340    4.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919   10.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   10.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 25  2  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  7   1   2   2   1   3   1   4  -1   5  -1   6  -1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
46245300

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
293

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPDAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQACAMAAAAIAACQCAAAAAAAAAAAAACIAAACQAAAACAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O8.Ca.2Na.2H2O/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);;;;2*1H2/q;+2;2*+1;;/p-4

>  <PUBCHEM_IUPAC_INCHIKEY>
JCQNARRMQCMKAN-UHFFFAOYSA-J

>  <PUBCHEM_EXACT_MASS>
410.022624

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16CaN2Na2O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
410.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
169

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.022624

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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

$$$$
