636371
 OpenBabel05082101102D

 42 37  0  0  1  0  0  0  0  0999 V2000
    7.9409    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.5390    5.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.4768    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9409    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8070    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8064    8.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  4   1   1   2   1   7  -1   8  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
636371

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
336

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQACAMAAgAIAACQCAAAAAAAAAAAAACIAAACQAAAACAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O8.2Na.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*+1;;/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
OVBJJZOQPCKUOR-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
372.075683

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2Na2O10

>  <PUBCHEM_MOLECULAR_WEIGHT>
372.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
163

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.075683

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
