10228
 OpenBabel05082101102D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.3580    0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10228

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
366

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4OwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-8-(3-methylbut-2-enyl)-1-benzopyran-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one

>  <PUBCHEM_IUPAC_NAME>
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-8-(3-methylbut-2-enyl)coumarin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MBRLOUHOWLUMFF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
244.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.109944

>  <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  15  8
1  6  8
10  11  8
12  14  8
14  15  8
4  6  8
4  8  8
6  7  8
7  10  8
7  12  8
8  11  8

$$$$
