12391
  DSViewer          3D                             0

 47 46  0  0  0  0  0  0  0  0999 V2000
    8.0623   -0.4453   -0.0000 C   0  0  0  0  0  0  0  0  0  1
    9.3184    0.4424    0.0002 C   0  0  0  0  0  0  0  0  0  2
    6.8062    0.4424    0.0003 C   0  0  0  0  0  0  0  0  0  3
   10.5718   -0.4492   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    5.5528   -0.4492   -0.0000 C   0  0  0  0  0  0  0  0  0  5
   11.8304    0.4348    0.0002 C   0  0  0  0  0  0  0  0  0  6
    4.2942    0.4348    0.0002 C   0  0  0  0  0  0  0  0  0  7
   13.0816   -0.4598   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    3.0430   -0.4599   -0.0001 C   0  0  0  0  0  0  0  0  0  9
   14.3420    0.4220    0.0002 C   0  0  0  0  0  0  0  0  0 10
    1.7826    0.4219    0.0001 C   0  0  0  0  0  0  0  0  0 11
   15.5932   -0.4742   -0.0001 C   0  0  0  0  0  0  0  0  0 12
    0.5314   -0.4743   -0.0002 C   0  0  0  0  0  0  0  0  0 13
   16.8554    0.4070    0.0002 C   0  0  0  0  0  0  0  0  0 14
   -0.7308    0.4069   -0.0000 C   0  0  0  0  0  0  0  0  0 15
    8.0623   -1.0741   -0.8904 H   0  0  0  0  0  0  0  0  0 16
    8.0623   -1.0746    0.8899 H   0  0  0  0  0  0  0  0  0 17
    9.3194    1.0718   -0.8897 H   0  0  0  0  0  0  0  0  0 18
    9.3194    1.0712    0.8906 H   0  0  0  0  0  0  0  0  0 19
    6.8052    1.0712    0.8906 H   0  0  0  0  0  0  0  0  0 20
    6.8052    1.0718   -0.8897 H   0  0  0  0  0  0  0  0  0 21
    5.5547   -1.0780   -0.8904 H   0  0  0  0  0  0  0  0  0 22
    5.5547   -1.0786    0.8899 H   0  0  0  0  0  0  0  0  0 23
   10.5699   -1.0786    0.8899 H   0  0  0  0  0  0  0  0  0 24
   10.5699   -1.0780   -0.8904 H   0  0  0  0  0  0  0  0  0 25
   11.8330    1.0642   -0.8897 H   0  0  0  0  0  0  0  0  0 26
   11.8331    1.0637    0.8905 H   0  0  0  0  0  0  0  0  0 27
    4.2915    1.0636    0.8906 H   0  0  0  0  0  0  0  0  0 28
    4.2916    1.0642   -0.8897 H   0  0  0  0  0  0  0  0  0 29
   13.0784   -1.0892    0.8898 H   0  0  0  0  0  0  0  0  0 30
   13.0784   -1.0886   -0.8904 H   0  0  0  0  0  0  0  0  0 31
    3.0463   -1.0887   -0.8904 H   0  0  0  0  0  0  0  0  0 32
    3.0462   -1.0893    0.8899 H   0  0  0  0  0  0  0  0  0 33
    1.7790    1.0507    0.8905 H   0  0  0  0  0  0  0  0  0 34
    1.7791    1.0512   -0.8898 H   0  0  0  0  0  0  0  0  0 35
   14.3455    1.0513   -0.8898 H   0  0  0  0  0  0  0  0  0 36
   14.3455    1.0508    0.8905 H   0  0  0  0  0  0  0  0  0 37
    0.5353   -1.1031   -0.8905 H   0  0  0  0  0  0  0  0  0 38
    0.5352   -1.1037    0.8897 H   0  0  0  0  0  0  0  0  0 39
   15.5894   -1.1036    0.8898 H   0  0  0  0  0  0  0  0  0 40
   15.5894   -1.1030   -0.8904 H   0  0  0  0  0  0  0  0  0 41
   17.7419   -0.2271   -0.0000 H   0  0  0  0  0  0  0  0  0 42
   16.8597    1.0362    0.8903 H   0  0  0  0  0  0  0  0  0 43
   16.8597    1.0368   -0.8895 H   0  0  0  0  0  0  0  0  0 44
   -1.6173   -0.2273   -0.0002 H   0  0  0  0  0  0  0  0  0 45
   -0.7350    1.0366   -0.8897 H   0  0  0  0  0  0  0  0  0 46
   -0.7351    1.0361    0.8901 H   0  0  0  0  0  0  0  0  0 47
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  4  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  5  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  6  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  8  1  0  0  0
  6 26  1  0  0  0
  6 27  1  0  0  0
  7  9  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 10  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 14  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 15  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentadecane

> <PUBCHEM_IUPAC_CAS_NAME>
pentadecane

> <PUBCHEM_IUPAC_NAME>
pentadecane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentadecane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentadecane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCOZIPAWZNQLMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.7

> <PUBCHEM_EXACT_MASS>
212.25

> <PUBCHEM_MOLECULAR_FORMULA>
C15H32

> <PUBCHEM_MOLECULAR_WEIGHT>
212.415

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.25

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$
