12395
  DSViewer          3D                             0

 48 47  0  0  0  0  0  0  0  0999 V2000
    8.1652   -0.4297   -0.0000 C   0  0  0  0  0  0  0  0  0  1
    6.9096    0.4613    0.0002 C   0  0  0  0  0  0  0  0  0  2
    9.4259    0.4541    0.0003 C   0  0  0  0  0  0  0  0  0  3
    5.6527   -0.4276   -0.0001 C   0  0  0  0  0  0  0  0  0  4
   10.6780   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  5
    4.3939    0.4583    0.0002 C   0  0  0  0  0  0  0  0  0  6
   11.9416    0.4374    0.0003 C   0  0  0  0  0  0  0  0  0  7
    3.1405   -0.4352   -0.0001 C   0  0  0  0  0  0  0  0  0  8
   13.1907   -0.4623   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    1.8794    0.4471    0.0002 C   0  0  0  0  0  0  0  0  0 10
   14.4560    0.4139    0.0002 C   0  0  0  0  0  0  0  0  0 11
    0.6275   -0.4491   -0.0001 C   0  0  0  0  0  0  0  0  0 12
   15.7033   -0.4880   -0.0002 C   0  0  0  0  0  0  0  0  0 13
   -0.6352    0.4318    0.0002 C   0  0  0  0  0  0  0  0  0 14
   16.9385    0.3650   -0.0000 C   0  0  0  0  0  0  0  0  0 15
   18.1409   -0.2054   -0.0003 C   0  0  0  0  0  0  0  0  0 16
    8.1634   -1.0590    0.8899 H   0  0  0  0  0  0  0  0  0 17
    8.1634   -1.0585   -0.8904 H   0  0  0  0  0  0  0  0  0 18
    6.9101    1.0902    0.8905 H   0  0  0  0  0  0  0  0  0 19
    6.9101    1.0907   -0.8897 H   0  0  0  0  0  0  0  0  0 20
    9.4289    1.0835   -0.8897 H   0  0  0  0  0  0  0  0  0 21
    9.4289    1.0829    0.8906 H   0  0  0  0  0  0  0  0  0 22
    5.6534   -1.0564   -0.8904 H   0  0  0  0  0  0  0  0  0 23
    5.6534   -1.0570    0.8898 H   0  0  0  0  0  0  0  0  0 24
   10.6738   -1.0712    0.8900 H   0  0  0  0  0  0  0  0  0 25
   10.6738   -1.0707   -0.8903 H   0  0  0  0  0  0  0  0  0 26
    4.3920    1.0871    0.8905 H   0  0  0  0  0  0  0  0  0 27
    4.3920    1.0877   -0.8898 H   0  0  0  0  0  0  0  0  0 28
   11.9467    1.0668   -0.8897 H   0  0  0  0  0  0  0  0  0 29
   11.9467    1.0662    0.8906 H   0  0  0  0  0  0  0  0  0 30
    3.1433   -1.0640   -0.8905 H   0  0  0  0  0  0  0  0  0 31
    3.1433   -1.0646    0.8898 H   0  0  0  0  0  0  0  0  0 32
   13.1849   -1.0916    0.8899 H   0  0  0  0  0  0  0  0  0 33
   13.1849   -1.0911   -0.8904 H   0  0  0  0  0  0  0  0  0 34
    1.8760    1.0759    0.8905 H   0  0  0  0  0  0  0  0  0 35
    1.8760    1.0764   -0.8898 H   0  0  0  0  0  0  0  0  0 36
   14.4624    1.0433   -0.8898 H   0  0  0  0  0  0  0  0  0 37
   14.4625    1.0427    0.8905 H   0  0  0  0  0  0  0  0  0 38
    0.6313   -1.0779   -0.8904 H   0  0  0  0  0  0  0  0  0 39
    0.6314   -1.0785    0.8898 H   0  0  0  0  0  0  0  0  0 40
   15.6966   -1.1174    0.8898 H   0  0  0  0  0  0  0  0  0 41
   15.6965   -1.1168   -0.8905 H   0  0  0  0  0  0  0  0  0 42
   -1.5215   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0 43
   -0.6398    1.0615   -0.8895 H   0  0  0  0  0  0  0  0  0 44
   -0.6397    1.0610    0.8903 H   0  0  0  0  0  0  0  0  0 45
   16.8506    1.4514    0.0004 H   0  0  0  0  0  0  0  0  0 46
   18.2287   -1.2918   -0.0007 H   0  0  0  0  0  0  0  0  0 47
   19.0378    0.4139   -0.0002 H   0  0  0  0  0  0  0  0  0 48
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  4  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  5  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  6  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  7  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  9  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAIAAQAAAAAAgAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadec-1-ene

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexadecene

> <PUBCHEM_IUPAC_NAME>
hexadec-1-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadec-1-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hexadec-1-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQEZCXVZFLOKMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8.9

> <PUBCHEM_EXACT_MASS>
224.25

> <PUBCHEM_MOLECULAR_FORMULA>
C16H32

> <PUBCHEM_MOLECULAR_WEIGHT>
224.425

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC=C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.25

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

$$$$
