3745
  -OEChem-04252403012D

 37 39  0     0  0  0  0  0  0999 V2000
    7.2622   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.2500    0.0000 O   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
    6.3961   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.7847    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
    5.5022    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.7500    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
    2.0000   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2500    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
   10.7263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    0.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADBSgmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJzaENRqCOWCl4BUIqYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropoxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-7-propan-2-yloxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-7-propan-2-yloxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-phenyl-7-propan-2-yloxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-7-propan-2-yloxy-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isopropoxy-2-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O3/c1-12(2)20-14-8-9-15-16(19)11-17(21-18(15)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YVLFFUSZFGCFFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
280.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
280.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  5  8
1  9  8
10  12  8
11  13  8
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  10  8
4  11  8
4  5  8
5  8  8
7  12  8
7  8  8
9  13  8

$$$$