2723891
 OpenBabel05082101102D

 21 19  0  0  1  0  0  0  0  0999 V2000
    6.0010    2.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2723891

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACsJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminopentanedioic acid;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminopentanedioic acid;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-aminopentanedioic acid;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-aminopentanedioic acid;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylpentanedioic acid;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminoglutaric acid;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO4.ClH/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H/t3-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RPAJSBKBKSSMLJ-DFWYDOINSA-N

>  <PUBCHEM_EXACT_MASS>
183.029835

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H10ClNO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.59

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

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

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.029835

>  <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>
8  6  6

$$$$
