26175690
  -OEChem-04192413412D

 30 29  0     1  0  0  0  0  0999 V2000
    7.1962    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
 10  6  1  1  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26175690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
196

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-6-(carboxymethylamino)hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-6-(carboxymethylamino)hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-6-(carboxymethylamino)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-6-(carboxymethylamino)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-6-(2-hydroxy-2-oxoethylamino)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-6-(carboxymethylamino)hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NUXSIDPKKIEIMI-ZCFIWIBFSA-N

> <PUBCHEM_XLOGP3>
-5.2

> <PUBCHEM_EXACT_MASS>
204.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCNCC(=O)O)C[C@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  6  5

$$$$