154279
  -OEChem-04252403282D

 34 36  0     1  0  0  0  0  0999 V2000
    6.0682   -1.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7385    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 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-7-hydroxy-5-methoxy-2-phenyl-chroman-4-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-7-hydroxy-5-methoxy-2-phenyl-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QQQCWVDPMPFUGF-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
270.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  9  5
7  10  8
7  11  8
9  13  8
9  14  8

$$$$