439238
  -OEChem-02210611262D

 21 20  0     1  0  0  0  0  0999 V2000
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2 14  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  6  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFA0ACAACgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABYFAEAAAAEAIAAmywAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1/f/h7,10,12H

> <PUBCHEM_CACTVS_XLOGP>
-1.324

> <PUBCHEM_OPENEYE_MF>
C6H8O7

> <PUBCHEM_OPENEYE_MW>
192.124

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

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

> <PUBCHEM_CACTVS_TPSA>
132.13

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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_SUBSTANCE_ID>
3739

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00451

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 5.1.2.6

> <PUBCHEM_SUBSTANCE_SYNONYM>
(1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate
6061-97-8
C00451
D-threo-Isocitric acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
6061-97-8

> <PUBCHEM_XREF_EXT_ID>
C00451

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00451

> <PUBCHEM_CID_ASSOCIATIONS>
439238  1

> <PUBCHEM_BONDANNOTATIONS>
4  5  5
6  7  6

$$$$