71467469
  -OEChem-05092417272D

 18 16  0     1  0  0  0  0  0999 V2000
    2.2020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7  6  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71467469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-aminobutanedioic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-aminobutanedioic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-aminobutanedioic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2R)-2-aminobutanedioic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanylbutanedioic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-aminosuccinic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO4.ClH/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);1H/t2-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
DWHMPBALQYTJFJ-HSHFZTNMSA-N

> <PUBCHEM_EXACT_MASS>
169.0141854

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
169.56

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
169.0141854

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  6  6

$$$$