16217578
  -OEChem-05221311272D

 24 23  0     1  0  0  0  0  0999 V2000
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 N   1  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 N   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    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
    4.2690    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  8  3  1  6  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  ISO  2   3  15   4  15
M  END
> <PUBCHEM_COMPOUND_CID>
16217578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
106

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,6-bis(azanyl)hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,6-bis(azanyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2,6-bis(azanyl)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2,6-bis(azanyl)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,6-bis(azanyl)hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/i7+1,8+1

> <PUBCHEM_IUPAC_INCHIKEY>
KDXKERNSBIXSRK-FSXVXVBNSA-N

> <PUBCHEM_XLOGP3>
-3

> <PUBCHEM_EXACT_MASS>
148.099597

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
148.174378

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC[15NH2])C[C@@H](C(=O)O)[15NH2]

> <PUBCHEM_CACTVS_TPSA>
89.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.099597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  3  6

$$$$