16211212
  -OEChem-02070814312D

 34 35  0     1  0  0  0  0  0999 V2000
    3.7988    8.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   10.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    9.2979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    7.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    9.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   10.3763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
16211212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADACwmAMwCIAABgCIAijSiAACAAAkAAAIiAEACMgYNjKANRiCcQAkwAEMuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-formylbenzoic acid; 3-hydroxy-3H-isobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-formylbenzoic acid; 3-hydroxy-3H-isobenzofuran-1-one

> <PUBCHEM_IUPAC_NAME>
2-formylbenzoic acid; 3-hydroxy-3H-2-benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxy-3H-2-benzofuran-1-one; 2-methanoylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-3H-isobenzofuran-1-one; phthalaldehydic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/2C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-5-6-3-1-2-4-7(6)8(10)11/h1-4,7,9H;1-5H,(H,10,11)/f/h;10H

> <PUBCHEM_EXACT_MASS>
300.063388

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26288

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=O)C(=O)O.C1=CC=C2C(=C1)C(OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C=O)C(=O)O.C1=CC=C2C(=C1)C(OC2=O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.063388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
40715254

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
17339253

> <PUBCHEM_XREF_EXT_ID>
17339253

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.17339253.html

> <PUBCHEM_CID_ASSOCIATIONS>
16211212  1
8406  2
3804259  2

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  2  3
7  10  8
7  9  8
9  12  8

$$$$