5150303
 OpenBabel05082101102D

 35 33  0  0  0  0  0  0  0  0999 V2000
    4.3324    0.4104    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    4.0838   -1.0666    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.0666    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6420   -0.5342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0228   -0.5342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306   -0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -0.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.9982    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1414    0.9982    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8324    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8324    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    2.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    2.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544    0.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158    0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  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 18  2  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 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  CHG  7   1   2   2  -1   3  -1   4  -1   5  -1  10   1  11   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5150303

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
321

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAAAAAgAAAAAAAAAAAAAAWLFixYAAAAAAAAWLAAAAAAAHgAQAAAAAADBgAQACAPAAAAIAACQCAAAAAAAAAAAAICIAAACQAAAACAQAAAAEACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O8.Ca/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/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
NVTRPRFAWJGJAJ-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
330.037606

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14CaN2O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
330.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
169

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.037606

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_NONSTANDARDBOND>
1  10  7
1  11  7
1  2  7
1  3  7
1  4  7
1  5  7

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
