8194
  DSViewer          3D                             0

 37 36  0  0  0  0  0  0  0  0999 V2000
   -0.8201    0.4858   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    7.8011   -0.1266    0.0002 C   0  0  0  0  0  0  0  0  0  2
    6.5528    0.7722    0.0002 C   0  0  0  0  0  0  0  0  0  3
    9.0636    0.7521    0.0002 C   0  0  0  0  0  0  0  0  0  4
    5.2901   -0.1062    0.0002 C   0  0  0  0  0  0  0  0  0  5
   10.3120   -0.1465    0.0001 C   0  0  0  0  0  0  0  0  0  6
    4.0420    0.7930    0.0002 C   0  0  0  0  0  0  0  0  0  7
   11.5747    0.7324    0.0002 C   0  0  0  0  0  0  0  0  0  8
    2.7789   -0.0850    0.0001 C   0  0  0  0  0  0  0  0  0  9
   12.8241   -0.1660    0.0001 C   0  0  0  0  0  0  0  0  0 10
    1.5306    0.8146    0.0001 C   0  0  0  0  0  0  0  0  0 11
   14.0879    0.7130    0.0002 C   0  0  0  0  0  0  0  0  0 12
    0.2980   -0.0413   -0.0000 C   0  0  0  0  0  0  0  0  0 13
    7.7961   -0.7557    0.8903 H   0  0  0  0  0  0  0  0  0 14
    7.7961   -0.7556   -0.8900 H   0  0  0  0  0  0  0  0  0 15
    6.5579    1.4012    0.8904 H   0  0  0  0  0  0  0  0  0 16
    6.5579    1.4013   -0.8899 H   0  0  0  0  0  0  0  0  0 17
    9.0686    1.3812   -0.8899 H   0  0  0  0  0  0  0  0  0 18
    9.0686    1.3811    0.8904 H   0  0  0  0  0  0  0  0  0 19
    5.2849   -0.7352   -0.8900 H   0  0  0  0  0  0  0  0  0 20
    5.2848   -0.7353    0.8903 H   0  0  0  0  0  0  0  0  0 21
   10.3071   -0.7756    0.8903 H   0  0  0  0  0  0  0  0  0 22
   10.3071   -0.7755   -0.8900 H   0  0  0  0  0  0  0  0  0 23
    4.0473    1.4220    0.8904 H   0  0  0  0  0  0  0  0  0 24
    4.0474    1.4221   -0.8899 H   0  0  0  0  0  0  0  0  0 25
   11.5795    1.3615   -0.8899 H   0  0  0  0  0  0  0  0  0 26
   11.5795    1.3615    0.8903 H   0  0  0  0  0  0  0  0  0 27
    2.7736   -0.7140   -0.8900 H   0  0  0  0  0  0  0  0  0 28
    2.7735   -0.7141    0.8903 H   0  0  0  0  0  0  0  0  0 29
   12.8192   -0.7952    0.8903 H   0  0  0  0  0  0  0  0  0 30
   12.8192   -0.7951   -0.8900 H   0  0  0  0  0  0  0  0  0 31
    1.5361    1.4436    0.8903 H   0  0  0  0  0  0  0  0  0 32
    1.5362    1.4437   -0.8900 H   0  0  0  0  0  0  0  0  0 33
   14.9733    0.0774    0.0001 H   0  0  0  0  0  0  0  0  0 34
   14.0932    1.3425    0.8901 H   0  0  0  0  0  0  0  0  0 35
   14.0932    1.3426   -0.8897 H   0  0  0  0  0  0  0  0  0 36
    0.3885   -1.1275   -0.0000 H   0  0  0  0  0  0  0  0  0 37
  1 13  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 14  1  0  0  0
  2 15  1  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  6  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  7  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  8  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7 24  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 11  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 12  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dodecanal

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanal

> <PUBCHEM_IUPAC_NAME>
dodecanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dodecanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauraldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFJRKMMYBMWEAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
184.183

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
184.318

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$
