17756814
  -OEChem-05052412512D

 33 35  0     1  0  0  0  0  0999 V2000
    6.0682   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103    1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADQSAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJzKGMRqCeiClwBUIuAeI7PzOoAAACAAYAABAAAAQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-4-(o-tolyl)chroman-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-4-(2-methylphenyl)-3,4-dihydro-2H-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-4-(2-methylphenyl)-3,4-dihydrochromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-4-(2-methylphenyl)-3,4-dihydrochromen-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-4-(o-tolyl)chroman-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O3/c1-10-4-2-3-5-12(10)14-9-16(18)19-15-8-11(17)6-7-13(14)15/h2-8,14,17H,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KAPPFARZZPGYPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
254.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
254.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2CC(=O)OC3=C2C=CC(=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2CC(=O)OC3=C2C=CC(=C3)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  15  8
12  18  8
13  17  8
14  19  8
15  17  8
18  19  8
4  7  3
6  11  8
6  8  8
7  12  8
7  9  8
8  13  8
9  14  8

$$$$