55748
  -OEChem-10101305032D

 33 35  0     0  0  0  0  0  0999 V2000
    5.4641   -0.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -2.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937   -1.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944   -2.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  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  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwDoAABgCIAqDSCAACCAAkIAAIiAEECMgMJjaENRqCeWCk4BEIqYfKyPCOAAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-oxo-2-phenyl-chromen-8-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-oxo-2-phenyl-1-benzopyran-8-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-oxo-2-phenylchromen-8-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-oxidanylidene-2-phenyl-chromen-8-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-keto-2-phenyl-chromen-8-yl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12O4/c18-14-10-15(11-5-2-1-3-6-11)21-17-12(9-16(19)20)7-4-8-13(14)17/h1-8,10H,9H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
TZZNWMJZDWYJAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
280.073559

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.27478

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=CC=C3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=CC=C3)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.073559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  5  8
1  8  8
10  13  8
11  15  8
12  15  8
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
5  6  8
5  7  8
6  11  8
7  10  8
7  12  8
8  13  8

$$$$