14201804
  -OEChem-08092309332D

 21 22  0     1  0  0  0  0  0999 V2000
    2.1308    0.4617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9242    1.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    0.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    2.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -1.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    1.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347    1.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -1.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    0.6385    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  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  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  9  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14201804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAQAEAAAAAAGAAAAAAADQCAAAAAAAAAAABAEAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bicyclo[6.1.0]non-4-yne

> <PUBCHEM_IUPAC_CAS_NAME>
bicyclo[6.1.0]non-4-yne

> <PUBCHEM_IUPAC_NAME_MARKUP>
bicyclo[6.1.0]non-4-yne

> <PUBCHEM_IUPAC_NAME>
bicyclo[6.1.0]non-4-yne

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bicyclo[6.1.0]non-4-yne

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bicyclo[6.1.0]non-4-yne

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12/c1-2-4-6-9-7-8(9)5-3-1/h8-9H,3-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
QDNSAFCVPAMWCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
120.093900383

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12

> <PUBCHEM_MOLECULAR_WEIGHT>
120.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2CC2CCC#C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2CC2CCC#C1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.093900383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1  4  3
2  5  3

$$$$
