12398
  DSViewer          3D                             0

 53 52  0  0  0  0  0  0  0  0999 V2000
    8.9285   -0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  1
   10.1834    0.4406    0.0001 C   0  0  0  0  0  0  0  0  0  2
    7.6735    0.4406    0.0002 C   0  0  0  0  0  0  0  0  0  3
   11.4409   -0.4452   -0.0000 C   0  0  0  0  0  0  0  0  0  4
    6.4160   -0.4452    0.0001 C   0  0  0  0  0  0  0  0  0  5
   12.6933    0.4481    0.0001 C   0  0  0  0  0  0  0  0  0  6
    5.1636    0.4481    0.0002 C   0  0  0  0  0  0  0  0  0  7
   13.9531   -0.4344   -0.0001 C   0  0  0  0  0  0  0  0  0  8
    3.9038   -0.4344    0.0002 C   0  0  0  0  0  0  0  0  0  9
   15.2035    0.4616    0.0001 C   0  0  0  0  0  0  0  0  0 10
    2.6534    0.4615    0.0003 C   0  0  0  0  0  0  0  0  0 11
   16.4648   -0.4191   -0.0001 C   0  0  0  0  0  0  0  0  0 12
    1.3921   -0.4192    0.0002 C   0  0  0  0  0  0  0  0  0 13
   17.7152    0.4782    0.0001 C   0  0  0  0  0  0  0  0  0 14
    0.1417    0.4780    0.0004 C   0  0  0  0  0  0  0  0  0 15
   18.9782   -0.4020   -0.0001 C   0  0  0  0  0  0  0  0  0 16
   -1.1213   -0.4022    0.0003 C   0  0  0  0  0  0  0  0  0 17
    8.9284   -1.0780   -0.8902 H   0  0  0  0  0  0  0  0  0 18
    8.9285   -1.0783    0.8901 H   0  0  0  0  0  0  0  0  0 19
   10.1824    1.0698   -0.8899 H   0  0  0  0  0  0  0  0  0 20
   10.1824    1.0695    0.8903 H   0  0  0  0  0  0  0  0  0 21
    7.6745    1.0695    0.8904 H   0  0  0  0  0  0  0  0  0 22
    7.6745    1.0698   -0.8899 H   0  0  0  0  0  0  0  0  0 23
    6.4141   -1.0742   -0.8901 H   0  0  0  0  0  0  0  0  0 24
    6.4141   -1.0744    0.8901 H   0  0  0  0  0  0  0  0  0 25
   11.4428   -1.0744    0.8900 H   0  0  0  0  0  0  0  0  0 26
   11.4428   -1.0742   -0.8903 H   0  0  0  0  0  0  0  0  0 27
   12.6906    1.0773   -0.8900 H   0  0  0  0  0  0  0  0  0 28
   12.6906    1.0771    0.8903 H   0  0  0  0  0  0  0  0  0 29
    5.1663    1.0771    0.8905 H   0  0  0  0  0  0  0  0  0 30
    5.1663    1.0773   -0.8898 H   0  0  0  0  0  0  0  0  0 31
   13.9564   -1.0636    0.8900 H   0  0  0  0  0  0  0  0  0 32
   13.9564   -1.0634   -0.8903 H   0  0  0  0  0  0  0  0  0 33
    3.9005   -1.0634   -0.8901 H   0  0  0  0  0  0  0  0  0 34
    3.9005   -1.0636    0.8902 H   0  0  0  0  0  0  0  0  0 35
   15.1996    1.0908   -0.8900 H   0  0  0  0  0  0  0  0  0 36
   15.1996    1.0905    0.8903 H   0  0  0  0  0  0  0  0  0 37
    2.6573    1.0905    0.8905 H   0  0  0  0  0  0  0  0  0 38
    2.6573    1.0907   -0.8897 H   0  0  0  0  0  0  0  0  0 39
   16.4688   -1.0483    0.8900 H   0  0  0  0  0  0  0  0  0 40
   16.4688   -1.0480   -0.8903 H   0  0  0  0  0  0  0  0  0 41
    1.3881   -1.0481   -0.8900 H   0  0  0  0  0  0  0  0  0 42
    1.3881   -1.0484    0.8903 H   0  0  0  0  0  0  0  0  0 43
   17.7109    1.1074   -0.8900 H   0  0  0  0  0  0  0  0  0 44
   17.7109    1.1071    0.8903 H   0  0  0  0  0  0  0  0  0 45
    0.1460    1.1070    0.8906 H   0  0  0  0  0  0  0  0  0 46
    0.1459    1.1072   -0.8897 H   0  0  0  0  0  0  0  0  0 47
   19.8642    0.2329    0.0000 H   0  0  0  0  0  0  0  0  0 48
   18.9830   -1.0314   -0.8900 H   0  0  0  0  0  0  0  0  0 49
   18.9830   -1.0316    0.8897 H   0  0  0  0  0  0  0  0  0 50
   -2.0073    0.2327    0.0004 H   0  0  0  0  0  0  0  0  0 51
   -1.1260   -1.0318    0.8901 H   0  0  0  0  0  0  0  0  0 52
   -1.1261   -1.0315   -0.8897 H   0  0  0  0  0  0  0  0  0 53
  1  2  1  0  0  0
  1  3  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  5  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  6  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  7  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  8  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
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 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 42  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
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 15 17  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 48  1  0  0  0
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 16 50  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
heptadecane

> <PUBCHEM_IUPAC_CAS_NAME>
heptadecane

> <PUBCHEM_IUPAC_NAME>
heptadecane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptadecane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
heptadecane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NDJKXXJCMXVBJW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
8.8

> <PUBCHEM_EXACT_MASS>
240.282

> <PUBCHEM_MOLECULAR_FORMULA>
C17H36

> <PUBCHEM_MOLECULAR_WEIGHT>
240.468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$
