88207
 OpenBabel05082101102D

 34 31  0  0  0  0  0  0  0  0999 V2000
    3.6310   -3.4034    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    7.3878    3.4034    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.6310   -3.4034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9239   -2.6962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3878    3.4034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0949    2.6962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2620   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188    1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -0.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    0.9891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051    0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    2.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407    0.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481   -1.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -0.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -0.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0818    1.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    1.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    0.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247    0.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  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
M  CHG  6   1   2   2   2   3  -1   4  -1   5  -1   6  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
88207

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
293

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAADBgAQACAMAAAAIAACQCAAAAAAAAAAAAACIAAACQAAAACAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
dicalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
dicalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
dicalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

>  <PUBCHEM_IUPAC_NAME>
dicalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

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

>  <PUBCHEM_IUPAC_INCHIKEY>
ACYGYJFTZSAZKR-UHFFFAOYSA-J

>  <PUBCHEM_EXACT_MASS>
367.984547

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12Ca2N2O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
368.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
167

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.984547

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
