70637464
  -OEChem-04242404072D

 34 35  0     1  0  0  0  0  0999 V2000
    5.1454    3.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    2.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -3.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462    1.4395    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1042    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    1.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    2.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7579    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    0.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    3.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    0.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699    3.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    0.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    2.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    3.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -3.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  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 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  2  0  0  0  0
 11 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637464

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeI7vCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-[carboxy(phenyl)methyl]benzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl)benzene-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[carboxy(phenyl)methyl]isophthalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O6/c17-14(18)10-6-7-11(12(8-10)15(19)20)13(16(21)22)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)(H,19,20)(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DDMKXWCXXYKZKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
300.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=C(C=C(C=C2)C(=O)O)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=C(C=C(C=C2)C(=O)O)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.06338810

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  17  8
13  16  8
14  19  8
15  20  8
16  17  8
19  21  8
20  21  8
7  12  3
8  10  8
8  11  8
9  14  8
9  15  8

$$$$