17167
  DSViewer          3D                             0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.1007    0.5274   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    6.0814   -0.0606    0.0002 C   0  0  0  0  0  0  0  0  0  2
    7.3856    0.7563    0.0003 C   0  0  0  0  0  0  0  0  0  3
    4.8775    0.8972    0.0001 C   0  0  0  0  0  0  0  0  0  4
    8.5907   -0.2016    0.0005 C   0  0  0  0  0  0  0  0  0  5
    3.6070    0.1005   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    2.4315    0.7246   -0.0001 C   0  0  0  0  0  0  0  0  0  7
    1.1927   -0.0518   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    6.0461   -0.6887   -0.8899 H   0  0  0  0  0  0  0  0  0  9
    6.0459   -0.6887    0.8903 H   0  0  0  0  0  0  0  0  0 10
    7.4209    1.3844   -0.8898 H   0  0  0  0  0  0  0  0  0 11
    7.4207    1.3844    0.8905 H   0  0  0  0  0  0  0  0  0 12
    4.9126    1.5253    0.8902 H   0  0  0  0  0  0  0  0  0 13
    4.9128    1.5253   -0.8901 H   0  0  0  0  0  0  0  0  0 14
    9.5148    0.3763    0.0006 H   0  0  0  0  0  0  0  0  0 15
    8.5559   -0.8302   -0.8894 H   0  0  0  0  0  0  0  0  0 16
    8.5557   -0.8301    0.8904 H   0  0  0  0  0  0  0  0  0 17
    3.6462   -0.9888   -0.0001 H   0  0  0  0  0  0  0  0  0 18
    2.3924    1.8139   -0.0001 H   0  0  0  0  0  0  0  0  0 19
    1.2319   -1.1411   -0.0002 H   0  0  0  0  0  0  0  0  0 20
  1  8  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  6  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hept-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
2-heptenal

> <PUBCHEM_IUPAC_NAME>
hept-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hept-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hept-2-enal

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

> <PUBCHEM_IUPAC_INCHIKEY>
NDFKTBCGKNOHPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
112.089

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
112.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC=CC=O

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  7  1

$$$$
