68071
  -OEChem-05072413192D

 31 33  0     1  0  0  0  0  0999 V2000
    6.0682   -0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    0.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  1  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5,7-dihydroxy-2-phenyl-chroman-4-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5,7-dihydroxy-2-phenyl-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
URFCJEUYXNAHFI-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
256.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
256.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
12  16  8
13  17  8
14  18  8
15  16  8
17  19  8
18  19  8
5  8  5
7  10  8
7  11  8
8  13  8
8  14  8

$$$$