6428926
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    5.6261    0.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.8364    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    0.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3021    1.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5291    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    2.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    2.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    2.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    1.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -2.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -2.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  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  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428926

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADFSgmAIyBIAABECIAqhSgAACCAAkIAAIiAEGCMgMJjaENRqCGSCl4BEIqYfKyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methyl-furan

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(3,3-dimethyl-2-oxiranyl)methyl]-3-methylfuran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methylfuran

>  <PUBCHEM_IUPAC_NAME>
2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methylfuran

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methyl-furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methyl-furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-7-4-5-11-8(7)6-9-10(2,3)12-9/h4-5,9H,6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BVTAIXWVSMPSFL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
166.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC=C1)CC2C(O2)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC=C1)CC2C(O2)(C)C

>  <PUBCHEM_CACTVS_TPSA>
25.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
10  12  8
2  12  8
2  8  8
4  5  3
8  9  8
9  10  8

$$$$
