26630
  DSViewer          3D                             0

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.4250   -1.2952   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    7.5526    0.8119    0.0002 C   0  0  0  0  0  0  0  0  0  2
    6.2613   -0.0248   -0.0000 C   0  0  0  0  0  0  0  0  0  3
    8.7731   -0.1251   -0.0003 C   0  0  0  0  0  0  0  0  0  4
    5.0459    0.9177    0.0004 C   0  0  0  0  0  0  0  0  0  5
   10.0633    0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  6
    3.7833    0.1092    0.0002 C   0  0  0  0  0  0  0  0  0  7
    2.6037    0.7242    0.0004 C   0  0  0  0  0  0  0  0  0  8
    1.3710   -0.0598    0.0002 C   0  0  0  0  0  0  0  0  0  9
    0.0403    0.6340    0.0005 C   0  0  0  0  0  0  0  0  0 10
    7.5777    1.4409   -0.8896 H   0  0  0  0  0  0  0  0  0 11
    7.5778    1.4401    0.8906 H   0  0  0  0  0  0  0  0  0 12
    6.2347   -0.6529   -0.8905 H   0  0  0  0  0  0  0  0  0 13
    6.2348   -0.6537    0.8898 H   0  0  0  0  0  0  0  0  0 14
    8.7488   -0.7541    0.8896 H   0  0  0  0  0  0  0  0  0 15
    8.7487   -0.7533   -0.8907 H   0  0  0  0  0  0  0  0  0 16
    5.0743    1.5458    0.8908 H   0  0  0  0  0  0  0  0  0 17
    5.0742    1.5466   -0.8894 H   0  0  0  0  0  0  0  0  0 18
   10.9288    0.0526   -0.0003 H   0  0  0  0  0  0  0  0  0 19
   10.0879    1.3437    0.8902 H   0  0  0  0  0  0  0  0  0 20
   10.0878    1.3445   -0.8896 H   0  0  0  0  0  0  0  0  0 21
    3.8318   -0.9797   -0.0003 H   0  0  0  0  0  0  0  0  0 22
    2.5568    1.8132    0.0009 H   0  0  0  0  0  0  0  0  0 23
    0.1926    1.7132    0.0009 H   0  0  0  0  0  0  0  0  0 24
   -0.5198    0.3463    0.8903 H   0  0  0  0  0  0  0  0  0 25
   -0.5199    0.3470   -0.8895 H   0  0  0  0  0  0  0  0  0 26
  1  9  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 11  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
114

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
non-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-nonen-2-one

> <PUBCHEM_IUPAC_NAME>
non-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
non-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
non-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDKLIZDXVUCLHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
140.12

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
140.223

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC=CC(=O)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  8  1

$$$$
