104471
 OpenBabel05082101102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.7568    1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.8693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0916    0.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673   -0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    1.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984   -1.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550   -1.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    1.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    1.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -2.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428   -0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    2.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -0.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
104471

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
163

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAGgAAAAAADQSggAICCAAABACAACBCAAAAAAAAAAAICAAAAAAQBAIAIQAiEAAEAAAEIAGAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopentyl-2-methyl-4,7-dihydro-1,3-dioxepine

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepin

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine

>  <PUBCHEM_IUPAC_NAME>
2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isoamyl-2-methyl-4,7-dihydro-1,3-dioxepin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-10(2)6-7-11(3)12-8-4-5-9-13-11/h4-5,10H,6-9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FFANAZFONFVGKZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC1(OCC=CCO1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC1(OCC=CCO1)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
