117765
  -OEChem-02210610152D

 23 22  0     0  0  0  0  0  0999 V2000
    4.2690    0.4050    0.0000 N   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
    3.4030    1.9050    0.0000 C   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    2.4050    0.0000 O   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
    3.4030   -1.0950    0.0000 C   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
    3.4030   -2.0950    0.0000 O   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
    6.0010    0.4050    0.0000 C   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
    6.8671    0.9050    0.0000 N   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
    2.0000    2.0950    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
    2.8660   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.3799    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
    6.8671    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
117765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4Y8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBAAAACAAEgAACQAOQAQAIAAAAGAAAAACIAAAAQAIAACAAAAAAAAAQAJAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
2-(carbamoylmethyl-(carboxymethyl)amino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminocarbonylmethyl-(carboxymethyl)amino)ethanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)/f/h10,12H,7H2

> <PUBCHEM_CACTVS_XLOGP>
-2.238

> <PUBCHEM_OPENEYE_MF>
C6H10N2O5

> <PUBCHEM_OPENEYE_MW>
190.154

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

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

> <PUBCHEM_CACTVS_TPSA>
120.93

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
694467

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
026239554

> <PUBCHEM_SUBSTANCE_SYNONYM>
26239-55-4
Carbamoylmethylaminodiacetic acid
EINECS 247-530-0
Glycine, N-(2-amino-2-oxoethyl)-N-(carboxymethyl)-
N-(2-Acetamido)iminodiacetic acid
N-Carbamoylmethyliminodi(acetic acid)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
26239-55-4

> <PUBCHEM_XREF_EXT_ID>
026239554

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=026239554

> <PUBCHEM_CID_ASSOCIATIONS>
117765  1

$$$$