18956898
  -OEChem-04192421352D

 24 25  0     0  0  0  0  0  0999 V2000
    4.6660   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18956898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJyKGMRqCeiClwBUIuQeA4KwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-5-hydroxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-5-hydroxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-5-hydroxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-ethyl-5-hydroxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-5-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-5-hydroxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O3/c1-2-7-6-10(13)14-9-5-3-4-8(12)11(7)9/h3-6,12H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KCAXKPXCHZDHBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
190.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
190.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=O)OC2=CC=CC(=C21)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=O)OC2=CC=CC(=C21)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  7  8
11  14  8
12  14  8
4  5  8
4  9  8
5  7  8
5  8  8
7  11  8
8  12  8
9  13  8

$$$$