102611
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660   -0.6440    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -1.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486   -0.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -0.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    2.2640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    2.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291    1.6440    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 23  1  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  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 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>
102611

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
182

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADFSggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgBAAIAAQAAQAAFgAALAAOAQAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-(2-oxiranyl)-5-hepten-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

>  <PUBCHEM_IUPAC_NAME>
6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BXOURKNXQXLKRK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C1CO1)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C1CO1)O)C

>  <PUBCHEM_CACTVS_TPSA>
32.8

>  <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>
2

>  <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>
4  2  3
3  5  3

$$$$
