10301
  -OEChem-04252402572D

 18 19  0     0  0  0  0  0  0999 V2000
    4.6260    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   -1.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    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  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAAAAAACASgkAIwBoAABACAACBCAAACCAAgIAAIiAAGiIgNJiKEMRqCOCKkwBEKqAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydro-1,4-benzodioxine

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydro-1,4-benzodioxin

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydro-1,4-benzodioxine

> <PUBCHEM_IUPAC_NAME>
2,3-dihydro-1,4-benzodioxine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydro-1,4-benzodioxine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydro-1,4-benzodioxin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
BNBQRQQYDMDJAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
136.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=CC=CC=C2O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=CC=CC=C2O1

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.052429494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$