28619
  -OEChem-06231013072D

 28 29  0     0  0  0  0  0  0999 V2000
    3.8660   -0.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962   -0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188    1.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5720   -0.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8022   -0.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    0.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADESAmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgMJyKEMRqCOCClwBUIqAeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-2,2-dimethyl-chromene

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-2,2-dimethyl-1-benzopyran

> <PUBCHEM_IUPAC_NAME>
7-methoxy-2,2-dimethylchromene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-2,2-dimethyl-chromene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-2,2-dimethyl-chromene

> <PUBCHEM_NIST_INCHI>
InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

> <PUBCHEM_NIST_INCHIKEY>
CPTJXGLQLVPIGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
190.09938

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.23836

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C=CC2=C(O1)C=C(C=C2)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C=CC2=C(O1)C=C(C=C2)OC)C

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.09938

> <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
3

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
5  10  8
5  8  8
8  11  8

$$$$