69568
 OpenBabel05082101102D

 26 24  0  0  1  0  0  0  0  0999 V2000
    6.6116    2.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6106    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9  4  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69568

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,6-diaminohexanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,6-diaminohexanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2,6-diaminohexanoic acid;hydrochloride

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,6-diaminohexanoic acid;hydrochloride

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

>  <PUBCHEM_IUPAC_INCHIKEY>
BVHLGVCQOALMSV-JEDNCBNOSA-N

>  <PUBCHEM_EXACT_MASS>
182.082205

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H15ClN2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.65

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

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

>  <PUBCHEM_CACTVS_TPSA>
89.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.082205

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
9  4  6

$$$$
