311
  -OEChem-05302104112D

 21 20  0     0  0  0  0  0  0999 V2000
    4.7690   -1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
citric acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylpropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
citric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
KRKNYBCHXYNGOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.7

> <PUBCHEM_EXACT_MASS>
192.02700259

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O7

> <PUBCHEM_MOLECULAR_WEIGHT>
192.12

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.02700259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
