132140
  -OEChem-04242414312D

 46 45  0     1  0  0  0  0  0999 V2000
    3.1350    4.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060   10.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   10.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    6.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060    8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   10.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0759    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429    9.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    9.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8370    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    5.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060   11.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 36  1  0  0  0  0
  2 13  1  0  0  0  0
  2 42  1  0  0  0  0
  3 14  1  0  0  0  0
  3 43  1  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 27  1  0  0  0  0
  7 45  1  0  0  0  0
  8 27  2  0  0  0  0
  9 28  1  0  0  0  0
  9 46  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132140

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIwDoAAAgCIAiDSCAICAAAkIAAIiAFGCMgJNzaCFRKAcUAl4BEJmYfLyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid

> <PUBCHEM_IUPAC_NAME>
benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzoic acid;2-oxidanylbenzoic acid;2-oxidanylbutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid;malic acid;salicylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H6O3.C7H6O2.C4H6O5/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;5-2(4(8)9)1-3(6)7/h1-4,8H,(H,9,10);1-5H,(H,8,9);2,5H,1H2,(H,6,7)(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
PBQGHMHRLALUEN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
394.08999677

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O10

> <PUBCHEM_MOLECULAR_WEIGHT>
394.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)O.C1=CC=C(C(=C1)C(=O)O)O.C(C(C(=O)O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)O.C1=CC=C(C(=C1)C(=O)O)O.C(C(C(=O)O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
190

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.08999677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  3
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$