2775
 OpenBabel05082101102D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.4920   -1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2775

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
274

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJyKEMRqCOiClwBUIqYeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dimethoxychromen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,7-dimethoxy-1-benzopyran-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dimethoxychromen-2-one

>  <PUBCHEM_IUPAC_NAME>
5,7-dimethoxychromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethoxychromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dimethoxycoumarin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NXJCRELRQHZBQA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
206.057909

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H10O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CC(=O)O2)C(=C1)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=CC(=O)O2)C(=C1)OC

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.057909

>  <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  6  8
11  12  8
12  13  8
5  11  8
5  6  8
5  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$
