8892
  DSViewer          3D                             0

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.6358    0.7461   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    1.9439   -1.1159   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    5.6413    0.8468    0.0005 C   0  0  0  0  0  0  0  0  0  3
    4.3543    0.0047    0.0001 C   0  0  0  0  0  0  0  0  0  4
    6.8642   -0.0872    0.0005 C   0  0  0  0  0  0  0  0  0  5
    3.1321    0.9391    0.0001 C   0  0  0  0  0  0  0  0  0  6
    8.1526    0.7552    0.0009 C   0  0  0  0  0  0  0  0  0  7
    1.8762    0.1183   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    5.6643    1.4756   -0.8895 H   0  0  0  0  0  0  0  0  0  9
    5.6640    1.4753    0.8907 H   0  0  0  0  0  0  0  0  0 10
    4.3314   -0.6238   -0.8902 H   0  0  0  0  0  0  0  0  0 11
    4.3311   -0.6241    0.8901 H   0  0  0  0  0  0  0  0  0 12
    6.8410   -0.7161    0.8906 H   0  0  0  0  0  0  0  0  0 13
    6.8413   -0.7158   -0.8897 H   0  0  0  0  0  0  0  0  0 14
    3.1551    1.5676    0.8903 H   0  0  0  0  0  0  0  0  0 15
    3.1554    1.5679   -0.8900 H   0  0  0  0  0  0  0  0  0 16
    9.0194    0.0944    0.0010 H   0  0  0  0  0  0  0  0  0 17
    8.1758    1.3841    0.8909 H   0  0  0  0  0  0  0  0  0 18
    8.1762    1.3845   -0.8888 H   0  0  0  0  0  0  0  0  0 19
   -0.0792    0.0622   -0.0006 H   0  0  0  0  0  0  0  0  0 20
  1  8  1  0  0  0
  1 20  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
68.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
hexanoic acid

> <PUBCHEM_IUPAC_NAME>
hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
FUZZWVXGSFPDMH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
116.084

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
116.158

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.084

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$