25544
 OpenBabel05082101102D

 35 33  0  0  1  0  0  0  0  0999 V2000
    9.4651    2.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 34  1  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  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 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  CHG  3   1   2   6  -1   7  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
25544

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
336

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQACAMAAgAIAACQCAAAAAAAAAAAAACIAAACQAAAACAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

>  <PUBCHEM_IUPAC_NAME>
calcium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;2-[2-hydroxy-2-oxoethyl-[2-[2-hydroxy-2-oxoethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]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(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Ca+2]

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

>  <PUBCHEM_CACTVS_TPSA>
161

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
