25311
  -OEChem-11232513302D

 40 39  0     0  0  0  0  0  0999 V2000
   13.2583    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25311

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
110

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tridecanal

> <PUBCHEM_IUPAC_CAS_NAME>
tridecanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
tridecanal

> <PUBCHEM_IUPAC_NAME>
tridecanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tridecanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tridecanal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGEHHAVMRVXCGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
198.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
198.34

> <PUBCHEM_SMILES>
CCCCCCCCCCCCC=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.198365449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
