8759
  -OEChem-04242419162D

 36 33  0     1  0  0  0  0  0999 V2000
    9.4651    2.1900    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  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 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  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  4   1   1   2   1   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
8759

> <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>
AAADccBzPDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQACAMAAgAIAACQCAAAAAAAAAAAAACIAAACQAAAACAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZGTMUACCHSMWAC-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
336.05455397

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N2Na2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
336.21

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

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

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.05455397

> <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

$$$$