379
  DSViewer          3D                             0

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.1796    0.7474    0.0001 O   0  0  0  0  0  0  0  0  0  1
    1.4966   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  2
    6.4189   -0.0255    0.0003 C   0  0  0  0  0  0  0  0  0  3
    5.1811    0.8874    0.0002 C   0  0  0  0  0  0  0  0  0  4
    7.6887    0.8436    0.0004 C   0  0  0  0  0  0  0  0  0  5
    3.9051    0.0288    0.0001 C   0  0  0  0  0  0  0  0  0  6
    8.9329   -0.0616    0.0005 C   0  0  0  0  0  0  0  0  0  7
    2.6743    0.9525    0.0001 C   0  0  0  0  0  0  0  0  0  8
   10.2008    0.8120    0.0006 C   0  0  0  0  0  0  0  0  0  9
    1.4231    0.1249    0.0001 C   0  0  0  0  0  0  0  0  0 10
    6.4077   -0.6545    0.8904 H   0  0  0  0  0  0  0  0  0 11
    6.4078   -0.6545   -0.8898 H   0  0  0  0  0  0  0  0  0 12
    5.1946    1.5163    0.8903 H   0  0  0  0  0  0  0  0  0 13
    5.1947    1.5163   -0.8900 H   0  0  0  0  0  0  0  0  0 14
    7.6978    1.4726   -0.8898 H   0  0  0  0  0  0  0  0  0 15
    7.6977    1.4726    0.8905 H   0  0  0  0  0  0  0  0  0 16
    3.8890   -0.6001   -0.8900 H   0  0  0  0  0  0  0  0  0 17
    3.8889   -0.6001    0.8903 H   0  0  0  0  0  0  0  0  0 18
    8.9248   -0.6906    0.8907 H   0  0  0  0  0  0  0  0  0 19
    8.9250   -0.6906   -0.8896 H   0  0  0  0  0  0  0  0  0 20
    2.6930    1.5813    0.8902 H   0  0  0  0  0  0  0  0  0 21
    2.6931    1.5812   -0.8901 H   0  0  0  0  0  0  0  0  0 22
   11.0833    0.1724    0.0007 H   0  0  0  0  0  0  0  0  0 23
   10.2088    1.4415    0.8905 H   0  0  0  0  0  0  0  0  0 24
   10.2090    1.4414   -0.8893 H   0  0  0  0  0  0  0  0  0 25
   -0.5325    0.0608    0.0001 H   0  0  0  0  0  0  0  0  0 26
  1 10  1  0  0  0
  1 26  1  0  0  0
  2 10  2  0  0  0
  3  4  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  7  1  0  0  0
  5 15  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7  9  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
89.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid

> <PUBCHEM_IUPAC_NAME>
octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
144.115

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
144.211

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
144.115

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
