18352
 OpenBabel05082101102D

 20 18  0  0  1  0  0  0  0  0999 V2000
    3.1350    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    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
    2.7020    5.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    6.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    6.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  1  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
  9  2  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18352

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAQCAAACBSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAAAQAAFIAABAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;(2R,3R)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
ammonia;(2R,3R)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
azane;(2<I>R</I>,3<I>R</I>)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_NAME>
azane;(2R,3R)-2,3-dihydroxybutanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;(2R,3R)-2,3-bis(oxidanyl)butanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonia;(2R,3R)-2,3-dihydroxysuccinic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O6.H3N/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);1H3/t1-,2-;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
ZMFVLYPTTFPBNG-ZVGUSBNCSA-N

>  <PUBCHEM_EXACT_MASS>
167.042987

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.12

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

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

>  <PUBCHEM_CACTVS_TPSA>
116

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.042987

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  1  5
9  2  5

$$$$
