5364578
  DSViewer          3D                             0

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.8908    1.6188   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    6.7411    0.4375   -0.0003 C   0  0  0  0  0  0  0  0  0  2
    5.5460   -0.5319    0.0001 C   0  0  0  0  0  0  0  0  0  3
    8.0538   -0.3667   -0.0002 C   0  0  0  0  0  0  0  0  0  4
    4.2682    0.2524    0.0001 C   0  0  0  0  0  0  0  0  0  5
    3.0990   -0.3828    0.0002 C   0  0  0  0  0  0  0  0  0  6
    1.8549    0.3832    0.0002 C   0  0  0  0  0  0  0  0  0  7
    0.5343   -0.3301    0.0003 C   0  0  0  0  0  0  0  0  0  8
    6.6996    1.0650   -0.8906 H   0  0  0  0  0  0  0  0  0  9
    6.6998    1.0655    0.8897 H   0  0  0  0  0  0  0  0  0 10
    5.5871   -1.1599   -0.8898 H   0  0  0  0  0  0  0  0  0 11
    5.5873   -1.1594    0.8904 H   0  0  0  0  0  0  0  0  0 12
    8.9008    0.3193   -0.0005 H   0  0  0  0  0  0  0  0  0 13
    8.0955   -0.9951   -0.8899 H   0  0  0  0  0  0  0  0  0 14
    8.0957   -0.9946    0.8898 H   0  0  0  0  0  0  0  0  0 15
    4.2970    1.3420   -0.0001 H   0  0  0  0  0  0  0  0  0 16
    3.0694   -1.4724    0.0005 H   0  0  0  0  0  0  0  0  0 17
    0.7025   -1.4070    0.0005 H   0  0  0  0  0  0  0  0  0 18
   -0.0300   -0.0512   -0.8896 H   0  0  0  0  0  0  0  0  0 19
   -0.0299   -0.0508    0.8902 H   0  0  0  0  0  0  0  0  0 20
  1  7  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAICAAAAEgAAAAAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hept-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-hepten-2-one

> <PUBCHEM_IUPAC_NAME>
(E)-hept-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hept-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hept-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
JHHZQADGLDKIPM-AATRIKPKSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
112.089

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
112.17

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/C(=O)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.089

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
