61235
  DSViewer          3D                             0

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.8413   -1.1136   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    6.5265    0.8789    0.0002 C   0  0  0  0  0  0  0  0  0  2
    5.2492    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  3
    7.7620   -0.0374   -0.0003 C   0  0  0  0  0  0  0  0  0  4
    4.0196    0.9471    0.0005 C   0  0  0  0  0  0  0  0  0  5
    9.0363    0.8261   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    2.7680    0.1204    0.0003 C   0  0  0  0  0  0  0  0  0  7
   10.2760   -0.0864   -0.0005 C   0  0  0  0  0  0  0  0  0  8
    1.4266    0.7943    0.0007 C   0  0  0  0  0  0  0  0  0  9
    0.3149   -0.2707    0.0005 C   0  0  0  0  0  0  0  0  0 10
    6.5414    1.5081   -0.8897 H   0  0  0  0  0  0  0  0  0 11
    6.5416    1.5075    0.8906 H   0  0  0  0  0  0  0  0  0 12
    5.2320   -0.6062   -0.8904 H   0  0  0  0  0  0  0  0  0 13
    5.2322   -0.6069    0.8899 H   0  0  0  0  0  0  0  0  0 14
    7.7487   -0.6667    0.8896 H   0  0  0  0  0  0  0  0  0 15
    7.7485   -0.6660   -0.8906 H   0  0  0  0  0  0  0  0  0 16
    4.0390    1.5755    0.8909 H   0  0  0  0  0  0  0  0  0 17
    4.0388    1.5762   -0.8894 H   0  0  0  0  0  0  0  0  0 18
    9.0485    1.4554   -0.8900 H   0  0  0  0  0  0  0  0  0 19
    9.0487    1.4548    0.8903 H   0  0  0  0  0  0  0  0  0 20
   11.1781    0.5253   -0.0004 H   0  0  0  0  0  0  0  0  0 21
   10.2643   -0.7155   -0.8906 H   0  0  0  0  0  0  0  0  0 22
   10.2645   -0.7162    0.8891 H   0  0  0  0  0  0  0  0  0 23
    1.3332    1.4160    0.8911 H   0  0  0  0  0  0  0  0  0 24
    1.3330    1.4167   -0.8892 H   0  0  0  0  0  0  0  0  0 25
   -0.6586    0.2195    0.0008 H   0  0  0  0  0  0  0  0  0 26
    0.4076   -0.8937    0.8901 H   0  0  0  0  0  0  0  0  0 27
    0.4074   -0.8930   -0.8897 H   0  0  0  0  0  0  0  0  0 28
  1  7  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  8  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61235

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
nonan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-nonanone

> <PUBCHEM_IUPAC_NAME>
nonan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
nonan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
nonan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IYTXKIXETAELAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
142.136

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
142.239

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)CC

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.136

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
