439655
 OpenBabel05082101102D

 16 15  0  0  1  0  0  0  0  0999 V2000
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8  2  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439655

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
(2S,3S)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2,3-bis(oxidanyl)butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2,3-dihydroxysuccinic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
FEWJPZIEWOKRBE-LWMBPPNESA-N

>  <PUBCHEM_XLOGP3_AA>
-1.9

>  <PUBCHEM_EXACT_MASS>
150.016438

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.09

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)(C(=O)O)O

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

>  <PUBCHEM_CACTVS_TPSA>
115

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.016438

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
7  1  6
8  2  6

$$$$
