62583
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    6.3264   -0.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092   -1.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -0.4376    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2029    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8264    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -1.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    1.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    1.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    1.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0085    0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364    1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265   -0.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -0.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -1.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62583

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-butyloxepan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-butyl-2-oxepanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-butyloxepan-2-one

>  <PUBCHEM_IUPAC_NAME>
7-butyloxepan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-butyloxepan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-butyloxepan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-2-3-6-9-7-4-5-8-10(11)12-9/h9H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YKVIWISPFDZYOW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1CCCCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1CCCCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <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>
3  5  3

$$$$
