5283280
  -OEChem-09272320512D

 43 43  0     1  0  0  0  0  0999 V2000
    9.0991    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.4651    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1972    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9292    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7953    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0375    1.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    1.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8637    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9326    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7297    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5957    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6647    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4617    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3278    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5307    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1938    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9713    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1982    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3513    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6200    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 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  3  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgDAECBCAAgAAAAgAAAIAAAAAAgAFAIAAQACAAAEAAAAEAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
8-(3-heptyl-2-oxiranyl)-3-oct-1-en-4,6-diynol

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GVLDSGIQZAFIAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
260.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
260.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1C(O1)CC#CC#CC(C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1C(O1)CC#CC#CC(C=C)O

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
17  2  3
3  5  3
4  7  3

$$$$