5962
  -OEChem-02210611302D

 24 23  0     1  0  0  0  0  0999 V2000
    3.4030    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  2  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
    5.1350    2.9050    0.0000 O   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
    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
    2.5369   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   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
    4.2690    2.0250    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
    3.1909    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
    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
    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
  2  1  1  6  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5962

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAAEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAACAABIEAEAAAAAAEABImAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(2S)-2,6-diaminohexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
-2.926

> <PUBCHEM_OPENEYE_MF>
C6H14N2O2

> <PUBCHEM_OPENEYE_MW>
146.188

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

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

> <PUBCHEM_CACTVS_TPSA>
89.34

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
148795

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000056871

> <PUBCHEM_SUBSTANCE_SYNONYM>
(S)-Lysine
(S)-alpha,epsilon-Diaminocaproic acid
2,6-Diaminohexanoic acid, (S)-
280114-50-3
4-04-00-02717 (Beilstein Handbook Reference)
48050-57-3
56-87-1
57282-49-2
657-27-2
6899-06-5
AI3-26523
Aminutrin
BRN 1722531
EINECS 200-294-2
HSDB 2108
Hexanoic acid, 2,6-diamino-, (S)-
L-LYSINE, MONOACETATE
L-Lysine
L-Norleucine, 6-amino-
LYS (IUPAC abbreviation)
Lisina [Spanish]
Lysine
Lysine [USAN:INN]
Lysine acid
Lysine, L-
Lysinum [Latin]
alpha-Lysine
h-Lys-oh

> <PUBCHEM_GENERIC_REGISTRY_NAME>
280114-50-3
48050-57-3
56-87-1
57282-49-2
657-27-2
6899-06-5

> <PUBCHEM_XREF_EXT_ID>
000056871

> <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=000056871

> <PUBCHEM_CID_ASSOCIATIONS>
5962  1

> <PUBCHEM_BONDANNOTATIONS>
2  1  6

$$$$