689013
  -OEChem-04282423222D

 30 32  0     0  0  0  0  0  0999 V2000
    5.5301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAAyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqCOWCk4BEIqYeIyOCOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
6-methyl-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NOQJBXPAMJLUSS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
236.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.083729621

> <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  4  8
1  5  8
10  12  8
14  16  8
15  17  8
16  18  8
17  18  8
3  4  8
3  6  8
3  8  8
4  10  8
5  11  8
6  7  8
7  12  8
8  11  8
9  14  8
9  15  8

$$$$
