5322246
  -OEChem-05092406052D

 27 28  0     0  0  0  0  0  0999 V2000
    6.0682   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -2.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8562    1.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    0.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    0.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    1.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -0.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5543    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    2.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5322246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-4-propyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-4-propyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-4-propylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-4-propylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-oxidanyl-4-propyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-4-propyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O3/c1-2-3-8-6-12(14)15-11-7-9(13)4-5-10(8)11/h4-7,13H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQJVOVBBBZRUBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
204.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=O)OC2=C1C=CC(=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=O)OC2=C1C=CC(=C2)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
1  8  8
10  14  8
12  15  8
14  15  8
5  6  8
5  9  8
6  10  8
6  8  8
8  12  8
9  13  8

$$$$