8758
  -OEChem-04262412122D

 22 21  0     0  0  0  0  0  0999 V2000
    6.8671    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQACAMAAgAIAACQCAAAAAAAAAAAAACIAAACAAAAACAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[bis(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[bis(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[bis(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[bis(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(2-hydroxy-2-oxoethyl)amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[bis(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
191.04298701

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
191.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.04298701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$