11635
  DSViewer          3D                             0

 56 55  0  0  0  0  0  0  0  0999 V2000
    8.7334   -0.4442   -0.0000 C   0  0  0  0  0  0  0  0  0  1
    9.9894    0.4444    0.0001 C   0  0  0  0  0  0  0  0  0  2
    7.4780    0.4452    0.0002 C   0  0  0  0  0  0  0  0  0  3
   11.2448   -0.4450   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    6.2216   -0.4430    0.0001 C   0  0  0  0  0  0  0  0  0  5
   12.5011    0.4432    0.0001 C   0  0  0  0  0  0  0  0  0  6
    4.9669    0.4473    0.0003 C   0  0  0  0  0  0  0  0  0  7
   13.7558   -0.4471   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    3.7099   -0.4396    0.0001 C   0  0  0  0  0  0  0  0  0  9
   15.0128    0.4399    0.0001 C   0  0  0  0  0  0  0  0  0 10
    2.4561    0.4519    0.0003 C   0  0  0  0  0  0  0  0  0 11
   16.2667   -0.4516   -0.0000 C   0  0  0  0  0  0  0  0  0 12
    1.1982   -0.4340    0.0002 C   0  0  0  0  0  0  0  0  0 13
   17.5245    0.4343    0.0002 C   0  0  0  0  0  0  0  0  0 14
   -0.0560    0.4582    0.0004 C   0  0  0  0  0  0  0  0  0 15
   18.7787   -0.4578    0.0001 C   0  0  0  0  0  0  0  0  0 16
   -1.3153   -0.4273    0.0002 C   0  0  0  0  0  0  0  0  0 17
   20.0380    0.4277    0.0003 C   0  0  0  0  0  0  0  0  0 18
    8.7331   -1.0731   -0.8903 H   0  0  0  0  0  0  0  0  0 19
    8.7332   -1.0735    0.8900 H   0  0  0  0  0  0  0  0  0 20
    9.9896    1.0737   -0.8899 H   0  0  0  0  0  0  0  0  0 21
    9.9896    1.0733    0.8904 H   0  0  0  0  0  0  0  0  0 22
    7.4783    1.0741    0.8905 H   0  0  0  0  0  0  0  0  0 23
    7.4783    1.0744   -0.8898 H   0  0  0  0  0  0  0  0  0 24
   11.2444   -1.0743    0.8899 H   0  0  0  0  0  0  0  0  0 25
   11.2444   -1.0739   -0.8903 H   0  0  0  0  0  0  0  0  0 26
   12.5016    1.0725   -0.8899 H   0  0  0  0  0  0  0  0  0 27
   12.5016    1.0721    0.8904 H   0  0  0  0  0  0  0  0  0 28
    6.2211   -1.0719   -0.8902 H   0  0  0  0  0  0  0  0  0 29
    6.2211   -1.0722    0.8901 H   0  0  0  0  0  0  0  0  0 30
    4.9678    1.0762    0.8905 H   0  0  0  0  0  0  0  0  0 31
    4.9678    1.0766   -0.8897 H   0  0  0  0  0  0  0  0  0 32
   13.7550   -1.0764    0.8899 H   0  0  0  0  0  0  0  0  0 33
   13.7550   -1.0760   -0.8903 H   0  0  0  0  0  0  0  0  0 34
    3.7087   -1.0685   -0.8901 H   0  0  0  0  0  0  0  0  0 35
    3.7088   -1.0689    0.8901 H   0  0  0  0  0  0  0  0  0 36
   15.0140    1.0691   -0.8899 H   0  0  0  0  0  0  0  0  0 37
   15.0140    1.0688    0.8904 H   0  0  0  0  0  0  0  0  0 38
    2.4575    1.0808    0.8906 H   0  0  0  0  0  0  0  0  0 39
    2.4575    1.0811   -0.8897 H   0  0  0  0  0  0  0  0  0 40
   16.2652   -1.0809    0.8900 H   0  0  0  0  0  0  0  0  0 41
   16.2653   -1.0805   -0.8903 H   0  0  0  0  0  0  0  0  0 42
   17.5260    1.0636   -0.8898 H   0  0  0  0  0  0  0  0  0 43
   17.5260    1.0632    0.8905 H   0  0  0  0  0  0  0  0  0 44
    1.1967   -1.0629   -0.8901 H   0  0  0  0  0  0  0  0  0 45
    1.1967   -1.0633    0.8902 H   0  0  0  0  0  0  0  0  0 46
   18.7770   -1.0871    0.8901 H   0  0  0  0  0  0  0  0  0 47
   18.7770   -1.0867   -0.8902 H   0  0  0  0  0  0  0  0  0 48
   -0.0542    1.0871    0.8907 H   0  0  0  0  0  0  0  0  0 49
   -0.0543    1.0874   -0.8896 H   0  0  0  0  0  0  0  0  0 50
   -2.2039    0.2039    0.0004 H   0  0  0  0  0  0  0  0  0 51
   -1.3175   -1.0570    0.8900 H   0  0  0  0  0  0  0  0  0 52
   -1.3175   -1.0566   -0.8898 H   0  0  0  0  0  0  0  0  0 53
   20.9266   -0.2035    0.0002 H   0  0  0  0  0  0  0  0  0 54
   20.0402    1.0570    0.8903 H   0  0  0  0  0  0  0  0  0 55
   20.0402    1.0574   -0.8894 H   0  0  0  0  0  0  0  0  0 56
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  5  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  6  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  7  1  0  0  0
  5 29  1  0  0  0
  5 30  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 31  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 17  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 18  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
112

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecane

> <PUBCHEM_IUPAC_CAS_NAME>
octadecane

> <PUBCHEM_IUPAC_NAME>
octadecane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadecane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZJRJXONCZWCBN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
9.3

> <PUBCHEM_EXACT_MASS>
254.297

> <PUBCHEM_MOLECULAR_FORMULA>
C18H38

> <PUBCHEM_MOLECULAR_WEIGHT>
254.494

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$
