10540577
  -OEChem-10092309222D

 46 45  0     1  0  0  0  0  0999 V2000
    9.4651    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9292    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7953    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1938    0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2628    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0643    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8373    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 37  1  0  0  0  0
  9  2  1  6  0  0  0
  2 41  1  0  0  0  0
 18  3  1  1  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10540577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgDAECBCAAgAAAAgAAAIAAAAAAgBFAIAAQAAQAAEAAABEAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,9<I>R</I>,10<I>R</I>)-heptadec-1-en-4,6-diyne-3,9,10-triol

> <PUBCHEM_IUPAC_NAME>
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDIMTXDFGHNINN-BRWVUGGUSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
278.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(C(CC#CC#CC(C=C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC[C@H]([C@@H](CC#CC#C[C@@H](C=C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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

> <PUBCHEM_BONDANNOTATIONS>
7  1  6
9  2  6
18  3  5

$$$$
