5376891
  -OEChem-04292400202D

 28 30  0     0  0  0  0  0  0999 V2000
    6.0682   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5376891

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7PzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-3-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-3-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-3-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-3-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-oxidanyl-3-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-3-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H

> <PUBCHEM_IUPAC_INCHIKEY>
WMKOZARWBMFKAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
238.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  6  8
11  12  8
12  13  8
14  16  8
15  17  8
16  18  8
17  18  8
4  6  8
4  7  8
4  9  8
5  10  8
5  7  8
6  11  8
8  14  8
8  15  8
9  13  8

$$$$
