71373791
  -OEChem-04242410042D

 30 32  0     0  0  0  0  0  0999 V2000
    5.5321   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 20  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71373791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADACgmAIwCIAABgCIAiDSCAACCAAkIAAIiAEACMgIJjKANRiAcQAkwAEIuYeIyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-oxoisochromen-4-yl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-oxo-2-benzopyran-4-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-oxoisochromen-4-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1-oxoisochromen-4-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-oxidanylideneisochromen-4-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1-ketoisochromen-4-yl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10O4/c17-15(18)11-7-5-10(6-8-11)14-9-20-16(19)13-4-2-1-3-12(13)14/h1-9H,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDWVEWWKVAGGON-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
266.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
266.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=COC2=O)C3=CC=C(C=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=COC2=O)C3=CC=C(C=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  14  8
11  17  8
12  18  8
13  19  8
15  19  8
16  17  8
16  18  8
5  6  8
5  8  8
5  9  8
6  10  8
7  11  8
7  12  8
8  13  8
8  14  8
9  15  8

$$$$