70701347
  -OEChem-05102400532D

 17 16  0     1  0  0  0  0  0999 V2000
    5.1350    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  6  5  1  6  0  0  0
  5 13  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  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
70701347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-1,2-dicarboxyethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S)-1,2-dicarboxyethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1,2-dicarboxyethyl]azanium

> <PUBCHEM_IUPAC_NAME>
[(1S)-1,2-dicarboxyethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-1,2-dicarboxyethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p+1/t2-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CKLJMWTZIZZHCS-REOHCLBHSA-O

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
134.04533274

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
134.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)[NH3+])C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)[NH3+])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.04533274

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  5  6

$$$$