25094514
  -OEChem-04292400042D

 21 22  0     0  0  0  0  0  0999 V2000
    5.4920   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    0.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.7595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071   -1.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089   -0.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25094514

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNRqCeWCl4BUIuQeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxychroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxychroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h3-4,10,12H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
NDDUBDUPYJZIAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
180.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
180.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=CC(=CC(=C2C1=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=CC(=CC(=C2C1=O)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.04225873

> <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>
10  12  8
11  13  8
12  13  8
6  10  8
6  8  8
8  11  8

$$$$
