5280569
  -OEChem-05302104252D

 19 20  0     0  0  0  0  0  0999 V2000
    6.0290   -0.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqCeiOlwBULuYeA4DwOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7,8-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7,8-dihydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,8-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
7,8-dihydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-bis(oxidanyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
daphnetin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H

> <PUBCHEM_IUPAC_INCHIKEY>
ATEFPOUAMCWAQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
178.02660867

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
178.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C2=C1C=CC(=O)O2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C2=C1C=CC(=O)O2)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.02660867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  13  8
1  6  8
10  12  8
12  13  8
5  10  8
5  6  8
5  8  8
6  7  8
7  9  8
8  11  8
9  11  8

$$$$
