71309234
 OpenBabel05082101102D

 28 25  0  0  1  0  0  0  0  0999 V2000
    0.0000    3.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    6.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    7.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    5.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456    5.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  ISO  1  11  13
M  END
>  <PUBCHEM_COMPOUND_CID>
71309234

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
106

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjMAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-diamino(613C)hexanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-diamino(613C)hexanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-diamino(6<SUP>13</SUP>C)hexanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_NAME>
2,6-diamino(613C)hexanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-bis(azanyl)(613C)hexanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-diamino(613C)hexanoic acid;dihydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N2O2.2ClH/c7-4-2-1-3-5(8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);2*1H/i4+1;;

>  <PUBCHEM_IUPAC_INCHIKEY>
JBBURJFZIMRPCZ-KBPZJAOKSA-N

>  <PUBCHEM_EXACT_MASS>
219.062238

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H16Cl2N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.1

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(C[13CH2]N)CC(C(=O)O)N.Cl.Cl

>  <PUBCHEM_CACTVS_TPSA>
89.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.062238

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

>  <PUBCHEM_COMPONENT_COUNT>
3

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  5  3

$$$$
