55748
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 33 35  0     0  0  0  0  0  0999 V2000
   -0.0162    1.3451    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.4287   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    0.9834   -1.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    0.0406   -2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -0.7330    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.6852   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    2.0780    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.0182    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    0.1087   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -2.1114   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.0783   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    1.5176   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    3.5503    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -2.7830   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    4.1573    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    4.3421    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    0.3372   -1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    5.5331    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    5.7168    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    6.3116    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -0.6683    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    0.8918    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -2.6737    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -2.6024   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    2.1436   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909   -3.8628   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    3.5509    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    3.8792    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3330    6.0039    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    6.3304    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    7.3884    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.1899   -2.5368 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

$$$$