140649
 OpenBabel05082101102D

 25 24  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
140649

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.7

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAABAEAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
non-3-yne

>  <PUBCHEM_IUPAC_CAS_NAME>
3-nonyne

>  <PUBCHEM_IUPAC_NAME_MARKUP>
non-3-yne

>  <PUBCHEM_IUPAC_NAME>
non-3-yne

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
non-3-yne

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
non-3-yne

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-5,7,9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SRRDSRCWRHKEKU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
124.125201

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16

>  <PUBCHEM_MOLECULAR_WEIGHT>
124.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC#CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC#CCC

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.125201

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
