92907
  -OEChem-10191113482D

 29 28  0     1  0  0  0  0  0999 V2000
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 N   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   -0.0950    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
    3.4030   -1.0950    0.0000 C   0  0  0  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
    3.4030    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   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
    3.1909    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
    4.2690    2.0250    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
    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
    5.1350    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
    7.1771    1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  8  4  1  1  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
182

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-6-amino-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-6-aminohexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-6-aminohexanoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-6-amino-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VEYYWZRYIYDQJM-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3>
-4.4

> <PUBCHEM_EXACT_MASS>
188.116092

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
188.22424

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CCCCN)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.116092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  4  5

$$$$